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Sample records for heterogeneous media molecular

  1. Percolation in Heterogeneous Media

    International Nuclear Information System (INIS)

    Vocka, Radim

    1999-01-01

    This work is a theoretical reflection on the problematic of the modeling of heterogeneous media, that is on the way of their simple representation conserving their characteristic features. Two particular problems are addressed in this thesis. Firstly, we study the transport in porous media, that is in a heterogeneous media which structure is quenched. A pore space is represented in a simple way - a pore is symbolized as a tube of a given length and a given diameter. The fact that the correlations in the distribution of pore sizes are taken into account by a construction of a hierarchical network makes possible the modeling of porous media with a porosity distributed over several length scales. The transport in the hierarchical network shows qualitatively different phenomena from those observed in simpler models. A comparison of numerical results with experimental data shows that the hierarchical network gives a good qualitative representation of the structure of real porous media. Secondly, we study a problem of the transport in a heterogeneous media which structure is evolving during the time. The models where the evolution of the structure is not influenced by the transport are studied in detail. These models present a phase transition of the same nature as that observed on the percolation networks. We propose a new theoretical description of this transition, and we express critical exponents describing the evolution of the conductivity as a function of fundamental exponents of percolation theory. (author) [fr

  2. in Heterogeneous Media

    Directory of Open Access Journals (Sweden)

    Saeed Balouchi

    2013-01-01

    Full Text Available Fractured reservoirs contain about 85 and 90 percent of oil and gas resources respectively in Iran. A comprehensive study and investigation of fractures as the main factor affecting fluid flow or perhaps barrier seems necessary for reservoir development studies. High degrees of heterogeneity and sparseness of data have incapacitated conventional deterministic methods in fracture network modeling. Recently, simulated annealing (SA has been applied to generate stochastic realizations of spatially correlated fracture networks by assuming that the elastic energy of fractures follows Boltzmann distribution. Although SA honors local variability, the objective function of geometrical fracture modeling is defined for homogeneous conditions. In this study, after the introduction of SA and the derivation of the energy function, a novel technique is presented to adjust the model with highly heterogeneous data for a fractured field from the southwest of Iran. To this end, the regular object-based model is combined with a grid-based technique to cover the heterogeneity of reservoir properties. The original SA algorithm is also modified by being constrained in different directions and weighting the energy function to make it appropriate for heterogeneous conditions. The simulation results of the presented approach are in good agreement with the observed field data.

  3. Molecular ingredients of heterogeneous catalysis

    International Nuclear Information System (INIS)

    Somorjai, G.A.

    1982-06-01

    The purpose of this paper is to present a review and status report to those in theoretical chemistry of the rapidly developing surface science of heterogeneous catalysis. The art of catalysis is developing into science. This profound change provides one with opportunities not only to understand the molecular ingredients of important catalytic systems but also to develop new and improved catalyst. The participation of theorists to find answers to important questions is sorely needed for the sound development of the field. It is the authors hope that some of the outstanding problems of heterogeneous catalysis that are identified in this paper will be investigated. For this purpose the paper is divided into several sections. The brief Introduction to the methodology and recent results of the surface science of heterogeneous catalysis is followed by a review of the concepts of heterogeneous catalysis. Then, the experimental results that identified the three molecular ingredients of catalysis, structure, carbonaceous deposit and the oxidation state of surface atoms are described. Each section is closed with a summary and a list of problems that require theoretical and experimental scrutiny. Finally attempts to build new catalyst systems and the theoretical and experimental problems that appeared in the course of this research are described

  4. Molecular ingredients of heterogeneous catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, G.A.

    1982-06-01

    The purpose of this paper is to present a review and status report to those in theoretical chemistry of the rapidly developing surface science of heterogeneous catalysis. The art of catalysis is developing into science. This profound change provides one with opportunities not only to understand the molecular ingredients of important catalytic systems but also to develop new and improved catalyst. The participation of theorists to find answers to important questions is sorely needed for the sound development of the field. It is the authors hope that some of the outstanding problems of heterogeneous catalysis that are identified in this paper will be investigated. For this purpose the paper is divided into several sections. The brief Introduction to the methodology and recent results of the surface science of heterogeneous catalysis is followed by a review of the concepts of heterogeneous catalysis. Then, the experimental results that identified the three molecular ingredients of catalysis, structure, carbonaceous deposit and the oxidation state of surface atoms are described. Each section is closed with a summary and a list of problems that require theoretical and experimental scrutiny. Finally attempts to build new catalyst systems and the theoretical and experimental problems that appeared in the course of this research are described.

  5. Dispersivity in heterogeneous permeable media

    International Nuclear Information System (INIS)

    Chesnut, D.A.

    1994-01-01

    When one fluid displaces another through a one-dimensional porous medium, the composition changes from pure displacing fluid at the inlet to pure displaced fluid some distance downstream. The distance over which an arbitrary percentage of this change occurs is defined as the mixing zone length, which increases with increasing average distance traveled by the displacement front. For continuous injection, the mixing zone size can be determined from a breakthrough curve as the time required for the effluent displacing fluid concentration to change from, say, 10% to 90%. In classical dispersion theory, the mixing zone grows in proportion to the square root of the mean distance traveled, or, equivalently, to the square root of the mean breakthrough time. In a multi-dimensional heterogeneous medium, especially at field scales, the size of the mixing zone grows almost linearly with mean distance or travel time. If an observed breakthrough curve is forced to fit the, clinical theory, the resulting effective dispersivity, instead of being constant, also increases almost linearly with the spatial or temporal scale of the problem. This occurs because the heterogeneity in flow properties creates a corresponding velocity distribution along the different flow pathways from the inlet to the outlet of the system. Mixing occurs mostly at the outlet, or wherever the fluid is sampled, rather than within the medium. In this paper, we consider the effects. of this behavior on radionuclide or other contaminant migration

  6. Dispersivity in heterogeneous permeable media

    International Nuclear Information System (INIS)

    Chesnut, D.A.

    1994-01-01

    When one fluid displaces another through a one-dimensional porous medium, the composition changes from pure displacing fluid at the inlet to pure displaced fluid some distance downstream. The distance over which an arbitrary percentage (typically 80%) of this change occurs is defined as the mixing zone length, which increases with increasing average distance traveled by the displacement front. Alternatively, for continuous injection, the mixing zone size can be determined from a breakthrough curve as the time required for the effluent displacing fluid concentration to change from, say, 10% to 90%. In classical dispersion theory, the mixing zone grows in proportion to the square root of the mean distance traveled, or, equivalently, to the square root of the mean breakthrough time. In a multi-dimensional heterogeneous medium, especially at field scales, the size of the mixing zone grows almost linearly with mean distance or travel time. If an observed breakthrough curve is forced to fit the classical theory, the resulting effective dispersivity, instead of being constant, also increases almost linearly with the spatial or temporal scale of the problem. This occurs because the heterogeneity in flow properties creates a corresponding velocity distribution along the different flow pathways from the inlet to the outlet of the system. Mixing occurs mostly at the outlet, or wherever the fluid is sampled, rather than within the medium. In this paper, we consider the effects of this behavior on radionuclide or other contaminant migration

  7. Heterogeneous self-assembled media for biopolymerization

    DEFF Research Database (Denmark)

    Monnard, Pierre-Alain

    2011-01-01

    Heterogeneous media, such as micro-structured aqueous environments, could offer an alternative approach to the synthesis of biopolymers with novel functions. Structured media are here defined as specialized, self-assembled structures that are formed, e.g, by amphiphiles, such as liposomes, emulsion...... polymerization, the initial elongation rates clearly depended on the complementarity of the monomers with the templating nucleobases3. However, metal-ion catalyzed reactions deliver RNA analogs with heterogeneous linkages. Moreover, the usefulness of this medium in the form of quasi-compartmentalization extends...... beyond metal-ion catalysis reactions, as we have recently demonstrated the catalytic power of a dipeptide, SerHis, for the regioselective formation of phosphodiester bonds. These results in conjonction with the synthesis of nucleobases at -78˚C, the demonstration of ribozyme activity (RNA ligase ribozyme...

  8. Nonlinear lattice waves in heterogeneous media

    International Nuclear Information System (INIS)

    Laptyeva, T V; Ivanchenko, M V; Flach, S

    2014-01-01

    We discuss recent advances in the understanding of the dynamics of nonlinear lattice waves in heterogeneous media, which enforce complete wave localization in the linear wave equation limit, especially Anderson localization for random potentials, and Aubry–André localization for quasiperiodic potentials. Additional nonlinear terms in the wave equations can either preserve the phase-coherent localization of waves, or destroy it through nonintegrability and deterministic chaos. Spreading wave packets are observed to show universal features in their dynamics which are related to properties of nonlinear diffusion equations. (topical review)

  9. Mathematical modeling in mechanics of heterogeneous media

    International Nuclear Information System (INIS)

    Fedorov, A.V.; Fomin, V.M.

    1991-01-01

    The paper reviews the work carried out at the Department of Multi-Phase Media Mechanics of the Institute of Theoretical and Applied Mechanics of the Siberian Division of the USSR Academy of Sciences. It deals with mathematical models for the flow of gas mixtures and solid particles that account for phase transitions and chemical reactions. This work is concerned with the problems of construction of laws of conservation, determination of the type of equations of heterogeneous media mechanics, structure of shock waves, and combined discontinuities in mixtures. The theory of ideal and nonideal detonation in suspension of matter in gases is discussed. Self-similar flows of gas mixtures and responding particles, as well as the problem of breakup of discontinuity for suspension of matter in gases, is studied. 42 refs

  10. Generic evolution of mixing in heterogeneous media

    Science.gov (United States)

    De Dreuzy, J.; Carrera, J.; Dentz, M.; Le Borgne, T.

    2011-12-01

    Mixing in heterogeneous media results from the competition bewteen flow fluctuations and local scale diffusion. Flow fluctuations quickly create concentration contrasts and thus heterogeneity of the concentration field, which is slowly homogenized by local scale diffusion. Mixing first deviates from Gaussian mixing, which represents the potential mixing induced by spreading before approaching it. This deviation fundamentally expresses the evolution of the interaction between spreading and local scale diffusion. We characterize it by the ratio γ of the non-Gaussian to the Gaussian mixing states. We define the Gaussian mixing state as the integrated squared concentration of the Gaussian plume that has the same longitudinal dispersion as the real plume. The non-Gaussian mixing state is the difference between the overall mixing state defined as the integrated squared concentration and the Gaussian mixing state. The main advantage of this definition is to use the full knowledge previously acquired on dispersion for characterizing mixing even when the solute concentration field is highly non Gaussian. Using high precision numerical simulations, we show that γ quickly increases, peaks and slowly decreases. γ can be derived from two scales characterizing spreading and local mixing, at least for large flux-weighted solute injection conditions into classically log-normal Gaussian correlated permeability fields. The spreading scale is directly related to the longitudinal dispersion. The local mixing scale is the largest scale over which solute concentrations can be considered locally uniform. More generally, beyond the characteristics of its maximum, γ turns out to have a highly generic scaling form. Its fast increase and slow decrease depend neither on the heterogeneity level, nor on the ratio of diffusion to advection, nor on the injection conditions. They might even not depend on the particularities of the flow fields as the same generic features also prevail for

  11. Nonlinear Poisson equation for heterogeneous media.

    Science.gov (United States)

    Hu, Langhua; Wei, Guo-Wei

    2012-08-22

    The Poisson equation is a widely accepted model for electrostatic analysis. However, the Poisson equation is derived based on electric polarizations in a linear, isotropic, and homogeneous dielectric medium. This article introduces a nonlinear Poisson equation to take into consideration of hyperpolarization effects due to intensive charges and possible nonlinear, anisotropic, and heterogeneous media. Variational principle is utilized to derive the nonlinear Poisson model from an electrostatic energy functional. To apply the proposed nonlinear Poisson equation for the solvation analysis, we also construct a nonpolar solvation energy functional based on the nonlinear Poisson equation by using the geometric measure theory. At a fixed temperature, the proposed nonlinear Poisson theory is extensively validated by the electrostatic analysis of the Kirkwood model and a set of 20 proteins, and the solvation analysis of a set of 17 small molecules whose experimental measurements are also available for a comparison. Moreover, the nonlinear Poisson equation is further applied to the solvation analysis of 21 compounds at different temperatures. Numerical results are compared to theoretical prediction, experimental measurements, and those obtained from other theoretical methods in the literature. A good agreement between our results and experimental data as well as theoretical results suggests that the proposed nonlinear Poisson model is a potentially useful model for electrostatic analysis involving hyperpolarization effects. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  12. A molecular view of heterogeneous catalysis

    DEFF Research Database (Denmark)

    Christensen, Claus H.; Nørskov, Jens Kehlet

    2008-01-01

    The establishment of a molecular view of heterogeneous catalysis has been hampered for a number of reasons. There are, however, recent developments, which show that we are now on the way towards reaching a molecular-scale picture of the way solids work as catalysts. By a combination of new...... by enabling a rational design of new catalysts. We illustrate this important development in heterogeneous catalysis by highlighting recent examples of catalyst systems for which it has been possible to achieve such a detailed understanding. In particular, we emphasize examples where this progress has made...

  13. [Molecular heterogeneity of malignant pleural mesotheliomas].

    Science.gov (United States)

    Tranchant, Robin; Montagne, François; Jaurand, Marie-Claude; Jean, Didier

    2018-01-01

    Malignant pleural mesothelioma (MPM) is predominantly an occupational cancer, most often linked to asbestos exposure. Malignant pleural mesothelioma prognosis is poor with a short survival median, due to the aggressiveness of tumor cells and the weak efficiency of conventional anti-cancer therapies. Clinical, histological, and molecular data suggest tumor heterogeneity between patients as it was also shown for other cancer types. Consequently, there is an urgent need to develop new therapies that take into account this heterogeneity and the molecular characteristics of malignant pleural mesothelioma, in particular by identifying new anti-cancer drugs targeting the molecular specificities of each malignant pleural mesothelioma. Malignant pleural mesothelioma is characterized by numerous molecular alterations at the chromosomal, genetic and epigenetic levels. Molecular classification based on gene expression profile has firstly defined two tumor groups, C1 and C2, and more recently, four groups. By integrating genetic and transcriptomic analysis, a C2 LN tumor subgroup of the C2 group has been identified and characterized. In addition to tumor heterogeneity between patients, intra-tumor heterogeneity is supported by several evidences. Most therapeutic strategies that take into account the tumor molecular characteristics have focused on targeted therapies based on mutated genes. A more appropriate strategy would be to consider better-defined tumor groups on the basis of several molecular alterations types as it has been proposed for the C2 LN subgroup. A robust definition of homogeneous tumor groups sharing common molecular characteristics is necessary for the development of effective precision medicine for malignant pleural mesothelioma. Copyright © 2017 Société Française du Cancer. Published by Elsevier Masson SAS. All rights reserved.

  14. Waves spontaneously generated by heterogeneity in oscillatory media

    Science.gov (United States)

    Cui, Xiaohua; Huang, Xiaodong; Hu, Gang

    2016-05-01

    Wave propagation is an important characteristic for pattern formation and pattern dynamics. To date, various waves in homogeneous media have been investigated extensively and have been understood to a great extent. However, the wave behaviors in heterogeneous media have been studied and understood much less. In this work, we investigate waves that are spontaneously generated in one-dimensional heterogeneous oscillatory media governed by complex Ginzburg-Landau equations; the heterogeneity is modeled by multiple interacting homogeneous media with different system control parameters. Rich behaviors can be observed by varying the control parameters of the systems, whereas the behavior is incomparably simple in the homogeneous cases. These diverse behaviors can be fully understood and physically explained well based on three aspects: dispersion relation curves, driving-response relations, and wave competition rules in homogeneous systems. Possible applications of heterogeneity-generated waves are anticipated.

  15. Complexity Reduction of Multiphase Flows in Heterogeneous Porous Media

    KAUST Repository

    Ghommem, Mehdi; Gildin, Eduardo; Ghasemi, Mohammadreza

    2015-01-01

    In this paper, we apply mode decomposition and interpolatory projection methods to speed up simulations of two-phase flows in heterogeneous porous media. We propose intrusive and nonintrusive model-reduction approaches that enable a significant

  16. Non-Enzymatic biopolymerization reactions supported by heterogeneous media

    DEFF Research Database (Denmark)

    Monnard, Pierre-Alain

    2011-01-01

    Heterogeneous media, such as micro-structured aqueous environments, could offer an alternative approach to the synthesis of biopolymers with novel functions. Structured media are here defined as specialized, self-assembled structures that are formed, e.g, by amphiphiles, such as liposomes, emulsion...... compartments and lipid-bilayer lattices. Another kind of media is represented by co-existing, self-assembled phases in the reaction medium, e.g., in water-ice matrices. These media have the capacity to assemble chemical molecules or complex catalytic assemblies into unique configurations that are unstable...

  17. Dynamic characteristics of heterogeneous media in vibrational and wave processes

    International Nuclear Information System (INIS)

    Fedotovskij, V.S.; Sinyavskij, V.F.; Terenik, L.V.; Spirov, V.S.; Kokorev, B.V.

    1986-01-01

    The complex mechanic systems involving a great quantity of the same type elements, in particular, the rod systems flowed around by the one- or two-phase flow are considered as the two- or three-phase heterogeneous media with certain effective properties. Some recommendations for calculating effective properties and determining those on a base of the dynamic characteristics of various heterogeneous systems are given. (author)

  18. Scaling properties of conduction velocity in heterogeneous excitable media

    Science.gov (United States)

    Shajahan, T. K.; Borek, Bartłomiej; Shrier, Alvin; Glass, Leon

    2011-10-01

    Waves of excitation through excitable media, such as cardiac tissue, can propagate as plane waves or break up to form reentrant spiral waves. In diseased hearts reentrant waves can be associated with fatal cardiac arrhythmias. In this paper we investigate the conditions that lead to wave break, reentry, and propagation failure in mathematical models of heterogeneous excitable media. Two types of heterogeneities are considered: sinks are regions in space in which the voltage is fixed at its rest value, and breaks are nonconducting regions with no-flux boundary conditions. We find that randomly distributed heterogeneities in the medium have a decremental effect on the velocity, and above a critical density of such heterogeneities the conduction fails. Using numerical and analytical methods we derive the general relationship among the conduction velocity, density of heterogeneities, diffusion coefficient, and the rise time of the excitation in both two and three dimensions. This work helps us understand the factors leading to reduced propagation velocity and the formation of spiral waves in heterogeneous excitable media.

  19. Thermal non-equilibrium in heterogeneous media

    CERN Document Server

    de Lemos, Marcelo J S

    2016-01-01

    This book presents, in a self-contained fashion, a series of studies on flow and heat transfer in porous media, in which distinct energy balances are considered for the porous matrix and for the permeating fluid. Detailed mathematical modeling is presented considering both volume and time averaging operators simultaneously applied to the governing equations. System involving combustion in the gaseous phase, moving bed and double-diffusion mechanism are analyzed. Numerical results are presented for each case. In the end, this book contains the description of a tool that might benefit engineers in developing and designing more efficient thermal equipment.

  20. Modeling heterogeneous unsaturated porous media flow at Yucca Mountain

    International Nuclear Information System (INIS)

    Robey, T.H.

    1994-01-01

    Geologic systems are inherently heterogeneous and this heterogeneity can have a significant impact on unsaturated flow through porous media. Most previous efforts to model groundwater flow through Yucca Mountain have used stratigraphic units with homogeneous properties. However, modeling heterogeneous porous and fractured tuff in a more realistic manner requires numerical methods for generating heterogeneous simulations of the media, scaling of material properties from core scale to computational scale, and flow modeling that allows channeling. The Yucca Mountain test case of the INTRAVAL project is used to test the numerical approaches. Geostatistics is used to generate more realistic representations of the stratigraphic units and heterogeneity within units is generated using sampling from property distributions. Scaling problems are reduced using an adaptive grid that minimizes heterogeneity within each flow element. A flow code based on the dual mixed-finite-element method that allows for heterogeneity and channeling is employed. In the Yucca Mountain test case, the simulated volumetric water contents matched the measured values at drill hole USW UZ-16 except in the nonwelded portion of Prow Pass

  1. Lizard locomotion in heterogeneous granular media

    Science.gov (United States)

    Schiebel, Perrin; Goldman, Daniel

    2014-03-01

    Locomotion strategies in heterogeneous granular environments (common substrates in deserts), are relatively unexplored. The zebra-tailed lizard (C. draconoides) is a useful model organism for such studies owing to its exceptional ability to navigate a variety of desert habitats at impressive speed (up to 50 body-lengths per second) using both quadrapedal and bidepal gaits. In laboratory experiments, we challenge the lizards to run across a field of boulders (2.54 cm diameter glass spheres or 3.8 cm 3D printed spheres) placed in a lattice pattern and embedded in a loosely packed granular medium of 0.3 mm diameter glass particles. Locomotion kinematics of the lizard are recorded using high speed cameras, with and without the scatterers. The data reveals that unlike the lizard's typical quadrupedal locomotion using a diagonal gait, when scatterers are present the lizard is most successful when using a bipedal gait, with a raised center of mass (CoM). We propose that the kinematics of bipedal running in conjunction with the lizard's long toes and compliant hind foot are the keys to this lizard's successful locomotion in the presence of such obstacles. NSF PoLS

  2. Heterogeneity of mammary lesions represent molecular differences

    International Nuclear Information System (INIS)

    Namba, Ruria; Gregg, Jeffrey P; Maglione, Jeannie E; Davis, Ryan R; Baron, Colin A; Liu, Stephenie; Carmack, Condie E; Young, Lawrence JT; Borowsky, Alexander D; Cardiff, Robert D

    2006-01-01

    Human breast cancer is a heterogeneous disease, histopathologically, molecularly and phenotypically. The molecular basis of this heterogeneity is not well understood. We have used a mouse model of DCIS that consists of unique lines of mammary intraepithelial neoplasia (MIN) outgrowths, the premalignant lesion in the mouse that progress to invasive carcinoma, to understand the molecular changes that are characteristic to certain phenotypes. Each MIN-O line has distinguishable morphologies, metastatic potentials and estrogen dependencies. We utilized oligonucleotide expression arrays and high resolution array comparative genomic hybridization (aCGH) to investigate whole genome expression patterns and whole genome aberrations in both the MIN-O and tumor from four different MIN-O lines that each have different phenotypes. From the whole genome analysis at 35 kb resolution, we found that chromosome 1, 2, 10, and 11 were frequently associated with whole chromosome gains in the MIN-Os. In particular, two MIN-O lines had the majority of the chromosome gains. Although we did not find any whole chromosome loss, we identified 3 recurring chromosome losses (2F1-2, 3E4, 17E2) and two chromosome copy number gains on chromosome 11. These interstitial deletions and duplications were verified with a custom made array designed to interrogate the specific regions at approximately 550 bp resolution. We demonstrated that expression and genomic changes are present in the early premalignant lesions and that these molecular profiles can be correlated to phenotype (metastasis and estrogen responsiveness). We also identified expression changes associated with genomic instability. Progression to invasive carcinoma was associated with few additional changes in gene expression and genomic organization. Therefore, in the MIN-O mice, early premalignant lesions have the major molecular and genetic changes required and these changes have important phenotypic significance. In contrast, the changes

  3. Heterogeneous counting on filter support media

    International Nuclear Information System (INIS)

    Long, E.; Kohler, V.; Kelly, M.J.

    1976-01-01

    Many investigators in the biomedical research area have used filter paper as the support for radioactive samples. This means that a heterogeneous counting of sample sometimes results. The count rate of a sample on a filter will be affected by positioning, degree of dryness, sample application procedure, the type of filter, and the type of cocktail used. Positioning of the filter (up or down) in the counting vial can cause a variation of 35% or more when counting tritiated samples on filter paper. Samples of varying degrees of dryness when added to the counting cocktail can cause nonreproducible counts if handled improperly. Count rates starting at 2400 CPM initially can become 10,000 CPM in 24 hours for 3 H-DNA (deoxyribonucleic acid) samples dried on standard cellulose acetate membrane filters. Data on cellulose nitrate filters show a similar trend. Sample application procedures in which the sample is applied to the filter in a small spot or on a large amount of the surface area can cause nonreproducible or very low counting rates. A tritiated DNA sample, when applied topically, gives a count rate of 4,000 CPM. When the sample is spread over the whole filter, 13,400 CPM are obtained with a much better coefficient of variation (5% versus 20%). Adding protein carrier (bovine serum albumin-BSA) to the sample to trap more of the tritiated DNA on the filter during the filtration process causes a serious beta absorption problem. Count rates which are one-fourth the count rate applied to the filter are obtained on calibrated runs. Many of the problems encountered can be alleviated by a proper choice of filter and the use of a liquid scintillation cocktail which dissolves the filter. Filter-Solv has been used to dissolve cellulose nitrate filters and filters which are a combination of cellulose nitrate and cellulose acetate. Count rates obtained for these dissolved samples are very reproducible and highly efficient

  4. Inferring Molecular Processes Heterogeneity from Transcriptional Data.

    Science.gov (United States)

    Gogolewski, Krzysztof; Wronowska, Weronika; Lech, Agnieszka; Lesyng, Bogdan; Gambin, Anna

    2017-01-01

    RNA microarrays and RNA-seq are nowadays standard technologies to study the transcriptional activity of cells. Most studies focus on tracking transcriptional changes caused by specific experimental conditions. Information referring to genes up- and downregulation is evaluated analyzing the behaviour of relatively large population of cells by averaging its properties. However, even assuming perfect sample homogeneity, different subpopulations of cells can exhibit diverse transcriptomic profiles, as they may follow different regulatory/signaling pathways. The purpose of this study is to provide a novel methodological scheme to account for possible internal, functional heterogeneity in homogeneous cell lines, including cancer ones. We propose a novel computational method to infer the proportion between subpopulations of cells that manifest various functional behaviour in a given sample. Our method was validated using two datasets from RNA microarray experiments. Both experiments aimed to examine cell viability in specific experimental conditions. The presented methodology can be easily extended to RNA-seq data as well as other molecular processes. Moreover, it complements standard tools to indicate most important networks from transcriptomic data and in particular could be useful in the analysis of cancer cell lines affected by biologically active compounds or drugs.

  5. Interaction between molecular complexes in dispersive media

    International Nuclear Information System (INIS)

    Banagas, E.A.; Manykin, E.A.

    1987-01-01

    The interaction between molecular complexes in different dispersive media with local and nonlocal screening is investigated theoretically. On the basis of results of numerical analysis on a computer, the dependence of the coupled-system spectrum and the interaction energy of the polarized modes on the characteristic parameters of the dispersive media is considered

  6. Upscaling of Constitutive Relations In Unsaturated Heterogeneous Porous Media

    International Nuclear Information System (INIS)

    Liu, H. H.; Bodvarsson, G. S.

    2001-01-01

    When numerical model are used for modeling field scale flow and transport processes in the subsurface, the problem of ''upscaling'' arises. Typical scales, corresponding to spatial resolutions of subsurface heterogeneity in numerical models, are generally much larger than the measurement scale of the parameters and physical processes involved. The upscaling problems is, then, one of assigning parameters to gridblock scale based on parameter values measured on small scales. The focus of this study is to develop an approach to determine large-scale (upscaled) constitutive relations (relationships among relative permeability, capillary pressure and saturation) from small-scale measurements for porous media for a range of air entry values that are typical for the tuff matrix in the unsaturated zone of Yucca Mountain. For porous media with large air entry values, capillary forces play a key role in determining spatial water distribution at large-scales. Therefore, a relatively uniform capillary pressure approximately exists even for a large gridblock scale under steady state flow conditions. Based on these reasoning, we developed formulations that relate upscaled constitutive relations to ones measured at core-scale. Numerical experiments with stochastically generated heterogeneous porous media were used to evaluate the upscaling formulations

  7. Rupture Dynamics and Ground Motion from Earthquakes in Heterogeneous Media

    Science.gov (United States)

    Bydlon, S.; Dunham, E. M.; Kozdon, J. E.

    2012-12-01

    Heterogeneities in the material properties of Earth's crust scatter propagating seismic waves. The effects of scattered waves are reflected in the seismic coda and depend on the relative strength of the heterogeneities, spatial arrangement, and distance from source to receiver. In the vicinity of the fault, scattered waves influence the rupture process by introducing fluctuations in the stresses driving propagating ruptures. Further variability in the rupture process is introduced by naturally occurring geometric complexity of fault surfaces, and the stress changes that accompany slip on rough surfaces. We have begun a modeling effort to better understand the origin of complexity in the earthquake source process, and to quantify the relative importance of source complexity and scattering along the propagation path in causing incoherence of high frequency ground motion. To do this we extended our two-dimensional high order finite difference rupture dynamics code to accommodate material heterogeneities. We generate synthetic heterogeneous media using Von Karman correlation functions and their associated power spectral density functions. We then nucleate ruptures on either flat or rough faults, which obey strongly rate-weakening friction laws. Preliminary results for flat faults with uniform frictional properties and initial stresses indicate that off-fault material heterogeneity alone can lead to a complex rupture process. Our simulations reveal the excitation of high frequency bursts of waves, which radiate energy away from the propagating rupture. The average rupture velocity is thus reduced relative to its value in simulations employing homogeneous material properties. In the coming months, we aim to more fully explore parameter space by varying the correlation length, Hurst exponent, and amplitude of medium heterogeneities, as well as the statistical properties characterizing fault roughness.

  8. Predicting Upscaled Behavior of Aqueous Reactants in Heterogeneous Porous Media

    Science.gov (United States)

    Wright, E. E.; Hansen, S. K.; Bolster, D.; Richter, D. H.; Vesselinov, V. V.

    2017-12-01

    When modeling reactive transport, reaction rates are often overestimated due to the improper assumption of perfect mixing at the support scale of the transport model. In reality, fronts tend to form between participants in thermodynamically favorable reactions, leading to segregation of reactants into islands or fingers. When such a configuration arises, reactions are limited to the interface between the reactive solutes. Closure methods for estimating control-volume-effective reaction rates in terms of quantities defined at the control volume scale do not presently exist, but their development is crucial for effective field-scale modeling. We attack this problem through a combination of analytical and numerical means. Specifically, we numerically study reactive transport through an ensemble of realizations of two-dimensional heterogeneous porous media. We then employ regression analysis to calibrate an analytically-derived relationship between reaction rate and various dimensionless quantities representing conductivity-field heterogeneity and the respective strengths of diffusion, reaction and advection.

  9. Mechanism of spiral formation in heterogeneous discretized excitable media.

    Science.gov (United States)

    Kinoshita, Shu-ichi; Iwamoto, Mayuko; Tateishi, Keita; Suematsu, Nobuhiko J; Ueyama, Daishin

    2013-06-01

    Spiral waves on excitable media strongly influence the functions of living systems in both a positive and negative way. The spiral formation mechanism has thus been one of the major themes in the field of reaction-diffusion systems. Although the widely believed origin of spiral waves is the interaction of traveling waves, the heterogeneity of an excitable medium has recently been suggested as a probable cause. We suggest one possible origin of spiral waves using a Belousov-Zhabotinsky reaction and a discretized FitzHugh-Nagumo model. The heterogeneity of the reaction field is shown to stochastically generate unidirectional sites, which can induce spiral waves. Furthermore, we found that the spiral wave vanished with only a small reduction in the excitability of the reaction field. These results reveal a gentle approach for controlling the appearance of a spiral wave on an excitable medium.

  10. Bacterial transport in heterogeneous porous media: Observations from laboratory experiments

    Science.gov (United States)

    Silliman, S. E.; Dunlap, R.; Fletcher, M.; Schneegurt, M. A.

    2001-11-01

    Transport of bacteria through heterogeneous porous media was investigated in small-scale columns packed with sand and in a tank designed to allow the hydraulic conductivity to vary as a two-dimensional, lognormally distributed, second-order stationary, exponentially correlated random field. The bacteria were Pseudomonas ftuorescens R8, a strain demonstrating appreciable attachment to surfaces, and strain Ml, a transposon mutant of strain R8 with reduced attachment ability. In bench top, sand-filled columns, transport was determined by measuring intensity of fluorescence of stained cells in the effluent or by measuring radiolabeled cells that were retained in the sand columns. Results demonstrated that strain Ml was transported more efficiently than strain R8 through columns packed with either a homogeneous silica sand or a more heterogeneous sand with iron oxide coatings. Two experiments conducted in the tank involved monitoring transport of bacteria to wells via sampling from wells and sample ports in the tank. Bacterial numbers were determined by direct plate count. At the end of the first experiment, the distribution of the bacteria in the sediment was determined by destructive sampling and plating. The two experiments produced bacterial breakthrough curves that were quite similar even though the similarity between the two porous media was limited to first- and second-order statistical moments. This result appears consistent with the concept of large-scale, average behavior such as has been observed for the transport of conservative chemical tracers. The transported bacteria arrived simultaneously with a conservative chemical tracer (although at significantly lower normalized concentration than the tracer). However, the bacterial breakthrough curves showed significant late time tailing. The concentrations of bacteria attached to the sediment surfaces showed considerably more spatial variation than did the concentrations of bacteria in the fluid phase. This

  11. Inertial Effects on Flow and Transport in Heterogeneous Porous Media.

    Science.gov (United States)

    Nissan, Alon; Berkowitz, Brian

    2018-02-02

    We investigate the effects of high fluid velocities on flow and tracer transport in heterogeneous porous media. We simulate fluid flow and advective transport through two-dimensional pore-scale matrices with varying structural complexity. As the Reynolds number increases, the flow regime transitions from linear to nonlinear; this behavior is controlled by the medium structure, where higher complexity amplifies inertial effects. The result is, nonintuitively, increased homogenization of the flow field, which leads in the context of conservative chemical transport to less anomalous behavior. We quantify the transport patterns via a continuous time random walk, using the spatial distribution of the kinetic energy within the fluid as a characteristic measure.

  12. Implications of molecular heterogeneity for the cooperativity of biological macromolecules.

    Science.gov (United States)

    Solomatin, Sergey V; Greenfeld, Max; Herschlag, Daniel

    2011-06-01

    Cooperativity, a universal property of biological macromolecules, is typically characterized by a Hill slope, which can provide fundamental information about binding sites and interactions. We demonstrate, through simulations and single-molecule FRET (smFRET) experiments, that molecular heterogeneity lowers bulk cooperativity from the intrinsic value for the individual molecules. As heterogeneity is common in smFRET experiments, appreciation of its influence on fundamental measures of cooperativity is critical for deriving accurate molecular models.

  13. Multiscale analysis and computation for flows in heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Efendiev, Yalchin [Texas A & M Univ., College Station, TX (United States); Hou, T. Y. [California Inst. of Technology (CalTech), Pasadena, CA (United States); Durlofsky, L. J. [Stanford Univ., CA (United States); Tchelepi, H. [Stanford Univ., CA (United States)

    2016-08-04

    Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics. Below, we present a brief overview of each of these contributions.

  14. Probabilistic models for reactive behaviour in heterogeneous condensed phase media

    Science.gov (United States)

    Baer, M. R.; Gartling, D. K.; DesJardin, P. E.

    2012-02-01

    This work presents statistically-based models to describe reactive behaviour in heterogeneous energetic materials. Mesoscale effects are incorporated in continuum-level reactive flow descriptions using probability density functions (pdfs) that are associated with thermodynamic and mechanical states. A generalised approach is presented that includes multimaterial behaviour by treating the volume fraction as a random kinematic variable. Model simplifications are then sought to reduce the complexity of the description without compromising the statistical approach. Reactive behaviour is first considered for non-deformable media having a random temperature field as an initial state. A pdf transport relationship is derived and an approximate moment approach is incorporated in finite element analysis to model an example application whereby a heated fragment impacts a reactive heterogeneous material which leads to a delayed cook-off event. Modelling is then extended to include deformation effects associated with shock loading of a heterogeneous medium whereby random variables of strain, strain-rate and temperature are considered. A demonstrative mesoscale simulation of a non-ideal explosive is discussed that illustrates the joint statistical nature of the strain and temperature fields during shock loading to motivate the probabilistic approach. This modelling is derived in a Lagrangian framework that can be incorporated in continuum-level shock physics analysis. Future work will consider particle-based methods for a numerical implementation of this modelling approach.

  15. Heterogeneously Catalyzed Oxidation Reactions Using Molecular Oxygen

    DEFF Research Database (Denmark)

    Beier, Matthias Josef

    Heterogeneously catalyzed selective oxidation reactions have attracted a lot of attention in recent time. The first part of the present thesis provides an overview over heterogeneous copper and silver catalysts for selective oxidations in the liquid phase and compared the performance and catalytic...... that both copper and silver can function as complementary catalyst materials to gold showing different catalytic properties and being more suitable for hydrocarbon oxidation reactions. Potential opportunities for future research were outlined. In an experimental study, the potential of silver as a catalyst...... revealed that all catalysts were more active in combination with ceria nanoparticles and that under the tested reaction conditions silver was equally or even more efficient than the gold catalysts. Calcination at 900 °C of silver on silica prepared by impregnation afforded a catalyst which was used...

  16. Molecular dynamics for reactions of heterogeneous catalysis

    NARCIS (Netherlands)

    Jansen, A.P.J.; Brongersma, H.H.; Santen, van R.A.

    1991-01-01

    An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method.

  17. A discrete model for compressible flows in heterogeneous media

    International Nuclear Information System (INIS)

    Le Metayer, O.; Massol, A.; Favrie, N.; Hank, S.

    2011-01-01

    This work deals with the building of a discrete model able to describe and to predict the evolution of complex gas flows in heterogeneous media. In many physical applications, large scales numerical simulation is no longer possible because of a lack of computing resources. Indeed the medium topology may be complex due to the presence of many obstacles (walls, pipes, equipments, geometric singularities etc.). Aircraft powerplant compartments are examples where topology is complex due to the presence of pipes, ducts, coolers and other equipment. Other important examples are gas explosions and large scale dispersion of hazardous materials in urban places, cities or underground involving obstacles such as buildings and various infrastructures. In all cases efficient safety responses are required. Then a new discrete model is built and solved in reasonable execution times for large cells volumes including such obstacles. Quantitative comparisons between experimental and numerical results are shown for different significant test cases, showing excellent agreement.

  18. Geotrap: radionuclide migration in geologic, heterogeneous media. Summary of accomplishments

    International Nuclear Information System (INIS)

    2002-01-01

    GEOTRAP - the OECD/NEA Project on Radionuclide Migration in Geologic, Heterogeneous Media - was carried out in the context of site evaluation and safety assessment of deep repository systems for long-lived radioactive waste. The project was created in 1996 with the aim of developing an understanding of, and modelling capability for, potential radionuclide migration. This report provides an overview of the project's main findings and accomplishments over its five-year life. This summary should help make the valuable information collected and generated by the GEOTRAP project accessible to a wide readership both within and outside the radioactive waste community.It is a reflection of the careful attention paid by this community to the question of radionuclide transport. (authors)

  19. Anomalous behaviors during infiltration into heterogeneous porous media

    Science.gov (United States)

    Aarão Reis, F. D. A.; Bolster, D.; Voller, V. R.

    2018-03-01

    Flow and transport in heterogeneous porous media often exhibit anomalous behavior. A physical analog example is the uni-directional infiltration of a viscous liquid into a horizontal oriented Hele-Shaw cell containing through thickness flow obstacles; a system designed to mimic a gravel/sand medium with impervious inclusions. When there are no obstacles present or the obstacles form a multi-repeating pattern, the change of the length of infiltration F with time t tends to follow a Fickian like scaling, F ∼t1/2 . In the presence of obstacle fields laid out as Sierpinski carpet fractals, infiltration is anomalous, i.e., F ∼ tn, n ≠ 1/2. Here, we study infiltration into such Hele-Shaw cells. First we investigate infiltration into a square cell containing one fractal carpet and make the observation that it is possible to generate both sub (n 1/2) diffusive behaviors within identical heterogeneity configurations. We show that this can be explained in terms of a scaling analysis developed from results of random-walk simulations in fractal obstacles; a result indicating that the nature of the domain boundary controls the exponent n of the resulting anomalous transport. Further, we investigate infiltration into a rectangular cell containing several repeats of a given Sierpinski carpet. At very early times, before the liquid encounters any obstacles, the infiltration is Fickian. When the liquid encounters the first (smallest scale) obstacle the infiltration sharply transitions to sub-diffusive. Subsequently, around the time where the liquid has sampled all of the heterogeneity length scales in the system, there is a rapid transition back to Fickian behavior. An explanation for this second transition is obtained by developing a simplified infiltration model based on the definition of a representative averaged hydraulic conductivity.

  20. Geological entropy and solute transport in heterogeneous porous media

    Science.gov (United States)

    Bianchi, Marco; Pedretti, Daniele

    2017-06-01

    We propose a novel approach to link solute transport behavior to the physical heterogeneity of the aquifer, which we fully characterize with two measurable parameters: the variance of the log K values (σY2), and a new indicator (HR) that integrates multiple properties of the K field into a global measure of spatial disorder or geological entropy. From the results of a detailed numerical experiment considering solute transport in K fields representing realistic distributions of hydrofacies in alluvial aquifers, we identify empirical relationship between the two parameters and the first three central moments of the distributions of arrival times of solute particles at a selected control plane. The analysis of experimental data indicates that the mean and the variance of the solutes arrival times tend to increase with spatial disorder (i.e., HR increasing), while highly skewed distributions are observed in more orderly structures (i.e., HR decreasing) or at higher σY2. We found that simple closed-form empirical expressions of the bivariate dependency of skewness on HR and σY2 can be used to predict the emergence of non-Fickian transport in K fields considering a range of structures and heterogeneity levels, some of which based on documented real aquifers. The accuracy of these predictions and in general the results from this study indicate that a description of the global variability and structure of the K field in terms of variance and geological entropy offers a valid and broadly applicable approach for the interpretation and prediction of transport in heterogeneous porous media.

  1. Molecular and cellular heterogeneity: the hallmark of glioblastoma.

    Science.gov (United States)

    Aum, Diane J; Kim, David H; Beaumont, Thomas L; Leuthardt, Eric C; Dunn, Gavin P; Kim, Albert H

    2014-12-01

    There has been increasing awareness that glioblastoma, which may seem histopathologically similar across many tumors, actually represents a group of molecularly distinct tumors. Emerging evidence suggests that cells even within the same tumor exhibit wide-ranging molecular diversity. Parallel to the discoveries of molecular heterogeneity among tumors and their individual cells, intense investigation of the cellular biology of glioblastoma has revealed that not all cancer cells within a given tumor behave the same. The identification of a subpopulation of brain tumor cells termed "glioblastoma cancer stem cells" or "tumor-initiating cells" has implications for the management of glioblastoma. This focused review will therefore summarize emerging concepts on the molecular and cellular heterogeneity of glioblastoma and emphasize that we should begin to consider each individual glioblastoma to be an ensemble of molecularly distinct subclones that reflect a spectrum of dynamic cell states.

  2. Flow of miscible and immiscible hydrocarbons in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    Butts, M.B.

    1996-12-31

    A series of large-scale two-dimensional physical model studies has been carried out in order to better understand and predict the multiphase flow of hydrocarbon contaminants and the release of the water-soluble fraction of such contaminants into the groundwater stream. The detailed measurements of the fluid saturations within the bulk hydrocarbon plume as well as the aqueous concentrations recorded downstream should provide a useful data set for testing and improving numerical models of both multiphase flow and transport. Predictions of a numerical model of immiscible multiphase flow developed in the petroleum industry were found to compare favourably with the observed oil plume for the case of an immiscible oil spill. Nevertheless, subtle layering within the experimental flume altered the long-term development of the oil plume in a manner not predicted by the numerical model. A stochastic model for three-dimensional, two-phase incompressible flow in heterogeneous soil and rock formations is developed. Analytical solutions for the resulting stochastic differential equations are derived for asymptotic flows using a perturbation approach. These solutions were used to derive general expressions for the large-scale (effective) properties for large-scale two-phase flow in porous media. An important observation from this analysis is that general large-scale flow in heterogeneous soils cannot be predicted on the basis of simple averages of the soil hydraulic properties alone. The large-scale capillary pressure saturation relation is evaluated for imbibition into a wet soil or rock formation. (EG) 194 refs.

  3. Flow of miscible and immiscible hydrocarbons in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    Butts, M B

    1997-12-31

    A series of large-scale two-dimensional physical model studies has been carried out in order to better understand and predict the multiphase flow of hydrocarbon contaminants and the release of the water-soluble fraction of such contaminants into the groundwater stream. The detailed measurements of the fluid saturations within the bulk hydrocarbon plume as well as the aqueous concentrations recorded downstream should provide a useful data set for testing and improving numerical models of both multiphase flow and transport. Predictions of a numerical model of immiscible multiphase flow developed in the petroleum industry were found to compare favourably with the observed oil plume for the case of an immiscible oil spill. Nevertheless, subtle layering within the experimental flume altered the long-term development of the oil plume in a manner not predicted by the numerical model. A stochastic model for three-dimensional, two-phase incompressible flow in heterogeneous soil and rock formations is developed. Analytical solutions for the resulting stochastic differential equations are derived for asymptotic flows using a perturbation approach. These solutions were used to derive general expressions for the large-scale (effective) properties for large-scale two-phase flow in porous media. An important observation from this analysis is that general large-scale flow in heterogeneous soils cannot be predicted on the basis of simple averages of the soil hydraulic properties alone. The large-scale capillary pressure saturation relation is evaluated for imbibition into a wet soil or rock formation. (EG) 194 refs.

  4. Complexity Reduction of Multiphase Flows in Heterogeneous Porous Media

    KAUST Repository

    Ghommem, Mehdi

    2015-04-22

    In this paper, we apply mode decomposition and interpolatory projection methods to speed up simulations of two-phase flows in heterogeneous porous media. We propose intrusive and nonintrusive model-reduction approaches that enable a significant reduction in the size of the subsurface flow problem while capturing the behavior of the fully resolved solutions. In one approach, we use the dynamic mode decomposition. This approach does not require any modification of the reservoir simulation code but rather post-processes a set of global snapshots to identify the dynamically relevant structures associated with the flow behavior. In the second approach, we project the governing equations of the velocity and the pressure fields on the subspace spanned by their proper-orthogonal-decomposition modes. Furthermore, we use the discrete empirical interpolation method to approximate the mobility-related term in the global-system assembly and then reduce the online computational cost and make it independent of the fine grid. To show the effectiveness and usefulness of the aforementioned approaches, we consider the SPE-10 benchmark permeability field, and present a numerical example in two-phase flow. One can efficiently use the proposed model-reduction methods in the context of uncertainty quantification and production optimization.

  5. Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

    International Nuclear Information System (INIS)

    Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

    2017-01-01

    Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

  6. Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

    Science.gov (United States)

    Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

    2017-11-01

    Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. These two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

  7. Compositional multiphase flow and transport in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    Huber, R U

    2000-07-01

    This work first treats the conceptual models for the description of multiphase flow processes in porous media. The thermodynamic laws are explained and the description and quantification of multi-fluid equilibria are discussed in order to account for fluid composition. The fully and weakly coupled approaches for the mathematical description of such flow processes with respect to systems consisting of two and three fluid phases as well as with respect to compositional single and multiphase systems are assessed. For the discretization of the two-phase flow equations node- and cell-centered finite volume methods and mixed and mixed-hybrid finite element approaches are applied. Based upon these methods five solution algorithms are developed. Four of these algorithms are based on the simultaneous solution of the discretized equations in combination with the Newton-Raphson technique. Methods 1 and 2 treat two- three-phase flow processes, Method 3 applies to the solution of partially miscible three-component systems while Method 4 is created for three-phase three-component systems. The latter method uses a variable substitution dependent on the local presence of the fluid phases. Method 5 is based on the IMPES/IMPESC concept. The time-implicit pressure equation is discretized with the mixed-hybrid finite element method. The saturation and concentration equations, respectively, are solved with a cell-centered finite volume scheme. The developed algorithms are applied to the two- and three-phase Buckley-Leverett problems. A partitioning interwell tracer test is simulated. The propagation behavior of nonaqueous phase liquids (NAPLs) in the saturated and unsaturated ground zone under the influence of heterogeneities are examined. In addition, a larger-scale experiment is simulated, which involves an injection of trichloroethylene into the subsurface and the subsequent distribution. Here, the development of a dissolved contaminant plume as well as the behavior of organic

  8. Heterogeneity of smooth muscle cells in tunica media of aorta in ...

    African Journals Online (AJOL)

    ... of the tunica media of goat aorta are phenotypically heterogeneous and run in multiple directions. These characteristics probably confer mechanical strength and functional plasticity to the aortic wall. Designers of aortic substitutes should bear this in mind. Keywords: Vascular, Smooth Muscle Cells, Heterogeneity, Aorta ...

  9. Molecular surface science of heterogeneous catalysis. History and perspective

    International Nuclear Information System (INIS)

    Somorjai, G.A.

    1983-08-01

    A personal account is given of how the author became involved with modern surface science and how it was employed for studies of the chemistry of surfaces and heterogeneous catalysis. New techniques were developed for studying the properties of the surface monolayers: Auger electron spectroscopy, LEED, XPS, molecular beam surface scattering, etc. An apparatus was developed and used to study hydrocarbon conversion reactions on Pt, CO hydrogenation on Rh and Fe, and NH 3 synthesis on Fe. A model has been developed for the working Pt reforming catalyst. The three molecular ingredients that control catalytic properties are atomic surface structure, an active carbonaceous deposit, and the proper oxidation state of surface atoms. 40 references, 21 figures

  10. Molecular surface science of heterogeneous catalysis. History and perspective

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, G.A.

    1983-08-01

    A personal account is given of how the author became involved with modern surface science and how it was employed for studies of the chemistry of surfaces and heterogeneous catalysis. New techniques were developed for studying the properties of the surface monolayers: Auger electron spectroscopy, LEED, XPS, molecular beam surface scattering, etc. An apparatus was developed and used to study hydrocarbon conversion reactions on Pt, CO hydrogenation on Rh and Fe, and NH/sub 3/ synthesis on Fe. A model has been developed for the working Pt reforming catalyst. The three molecular ingredients that control catalytic properties are atomic surface structure, an active carbonaceous deposit, and the proper oxidation state of surface atoms. 40 references, 21 figures. (DLC)

  11. A numerical homogenization method for heterogeneous, anisotropic elastic media based on multiscale theory

    KAUST Repository

    Gao, Kai

    2015-06-05

    The development of reliable methods for upscaling fine-scale models of elastic media has long been an important topic for rock physics and applied seismology. Several effective medium theories have been developed to provide elastic parameters for materials such as finely layered media or randomly oriented or aligned fractures. In such cases, the analytic solutions for upscaled properties can be used for accurate prediction of wave propagation. However, such theories cannot be applied directly to homogenize elastic media with more complex, arbitrary spatial heterogeneity. Therefore, we have proposed a numerical homogenization algorithm based on multiscale finite-element methods for simulating elastic wave propagation in heterogeneous, anisotropic elastic media. Specifically, our method used multiscale basis functions obtained from a local linear elasticity problem with appropriately defined boundary conditions. Homogenized, effective medium parameters were then computed using these basis functions, and the approach applied a numerical discretization that was similar to the rotated staggered-grid finite-difference scheme. Comparisons of the results from our method and from conventional, analytical approaches for finely layered media showed that the homogenization reliably estimated elastic parameters for this simple geometry. Additional tests examined anisotropic models with arbitrary spatial heterogeneity in which the average size of the heterogeneities ranged from several centimeters to several meters, and the ratio between the dominant wavelength and the average size of the arbitrary heterogeneities ranged from 10 to 100. Comparisons to finite-difference simulations proved that the numerical homogenization was equally accurate for these complex cases.

  12. Uranium (VI) transport in saturated heterogeneous media: Influence of kaolinite and humic acid.

    Science.gov (United States)

    Chen, Chong; Zhao, Kang; Shang, Jianying; Liu, Chongxuan; Wang, Jin; Yan, Zhifeng; Liu, Kesi; Wu, Wenliang

    2018-05-07

    Natural aquifers typically exhibit a variety of structural heterogeneities. However, the effect of mineral colloids and natural organic matter on the transport behavior of uranium (U) in saturated heterogeneous media are not totally understood. In this study, heterogeneous column experiments were conducted, and the constructed columns contained a fast-flow domain (FFD) and a slow-flow domain (SFD). The effect of kaolinite, humic acid (HA), and kaolinite/HA mixture on U(VI) retention and release in saturated heterogeneous media was examined. Media heterogeneity significantly influenced U fate and transport behavior in saturated subsurface environment. The presence of kaolinite, HA, and kaolinite/HA enhanced the mobility of U in heterogeneous media, and the mobility of U was the highest in the presence of kaolinite/HA and the lowest in the presence of kaolinite. In the presence of kaolinite, there was no difference in the amount of U released from the FFD and SFD. However, in the presence of HA and kaolinite/HA, a higher amount of U was released from the FFD. The findings in this study showed that medium structure and mineral colloids, as well as natural organic matter in the aqueous phase had significant effects on U transport and fate in subsurface environment. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems

    Science.gov (United States)

    Stanton, L. G.; Glosli, J. N.; Murillo, M. S.

    2018-04-01

    Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variations in these properties, and such variations can violate assumptions made in constructing these potentials, thus precluding their use. In particular, when a system is strongly heterogeneous, most of the usual simplifying assumptions (e.g., spherical potentials) do not apply. Here, we present a multiscale approach to orbital-free density functional theory molecular dynamics (OFDFT-MD) simulations that bridges atomic, interionic, and continuum length scales to allow for variations in hydrodynamic quantities in a consistent way. Our multiscale approach enables simulations on the order of micron length scales and 10's of picosecond timescales, which exceeds current OFDFT-MD simulations by many orders of magnitude. This new capability is then used to study the heterogeneous, nonequilibrium dynamics of a heated interface characteristic of an inertial-confinement-fusion capsule containing a plastic ablator near a fuel layer composed of deuterium-tritium ice. At these scales, fundamental assumptions of continuum models are explored; features such as the separation of the momentum fields among the species and strong hydrogen jetting from the plastic into the fuel region are observed, which had previously not been seen in hydrodynamic simulations.

  14. The energy deposition of slowing down particles in heterogeneous media

    International Nuclear Information System (INIS)

    Prinja, A.K.; Williams, M.M.R.

    1980-01-01

    Energy deposition by atomic particles in adjacent semi-infinite, amorphous media is described using the forward form of the Boltzmann transport equation. A transport approximation to the scattering kernel, developed elsewhere, incorporating realistic energy transfer is employed to assess the validity of the commonly used isotropic-scattering and straight-ahead approximations. Results are presented for integral energy deposition rates due to a plane, isotropic and monoenergetic source in one half-space for a range of mass ratios between 0.1 and 5.0. Integral profiles for infinite and semi-infinite media are considered and the influence of reflection for different mass ratios is evaluated. The dissimilar scattering properties of the two media induce a discontinuity at the interface in the energy deposition rate the magnitude of which is sensitive to the source position relative to the interface. A comprehensive evaluation of the total energy deposited in the source free medium is presented for a range of mass ratios and source positions. An interesting minimum occurs for off-interface source locations as a function of the source-medium mass ratio, the position of which varies with the source position but is insensitive to the other mass ratio. As a special case, energy reflection and escape coefficients for semi-infinite media are obtained which demonstrates that the effect of a vacuum interface is insignificant for deep source locations except for large mass ratios when reflection becomes dominant. (author)

  15. Bacterial Transport in Heterogeneous Porous Media: Laboratory and Field Experiments

    Science.gov (United States)

    Fuller, M. E.

    2001-12-01

    A fully instrumented research site for examining field-scale bacterial transport has been established on the eastern shore of Virginia. Studies employing intact sediment cores from the South Oyster site have been performed to examine the effects of physical and chemical heterogeneity, to derive transport parameters, and to aid in the selection of bacterial strains for use in field experiments. A variety of innovative methods for tracking bacteria were developed and evaluated under both laboratory and field conditions, providing the tools to detect target cell concentrations in groundwater down to effects of physical and chemical heterogeneity on field-scale bacterial transport. The results of this research not only contribute to the development of more effective bioremediation strategies, but also have implications for a better understanding of bacterial movement in the subsurface as it relates to public health microbiology and general microbial ecology.

  16. Contribution to gamma ray transport calculation in heterogeneous media

    International Nuclear Information System (INIS)

    Bourdet, L.

    1985-04-01

    This thesis presents the development of gamma transport calculation codes in three dimension heterogeneous geometries. These codes allow us to define the protection against gamma-rays or verify their efficiency. The laws that govern the interactions of gamma-rays with matters are briefly revised. A library with the all necessary constants for these codes is created. TRIPOLI-2, a code that treats in exact way the neutron transport in matters using Monte-Carlo method, has been adapted to deal with the transport of gamma-rays in matters as well. TRINISHI, a code which considers only one collision, has been realized to treat heterogeneous geometries containing voids. Elaborating a formula that calculates the albedo for gamma-ray reflection (the code ALBANE) allows us to solve the problem of gamma-ray reflection on plane surfaces. NARCISSE-2 deals with gamma-rays that suffer only one reflection on the inner walls of any closed volume (rooms, halls...) [fr

  17. Self-transparency effects in heterogeneous nonlinear scattering media and their possible use in lasers

    International Nuclear Information System (INIS)

    Al'tshuler, G.B.; Ermolaev, V.S.; Krylov, K.I.; Manenkov, A.A.; Prokhorov, A.M.

    1986-01-01

    Transmission of intense laser beams through heterogeneous scattering media is considered. Effects of intensity limitation, self-recovery of the wave front of a transmitted beam, and bistable reflection associated with the laser-induced self-transparency (suppression of scattering) of such media are predicted because of the compensation of the linear refractive-index difference Δn/sub L/ of the heterocomponents of a medium by nonlinear change Δn/sub N//sub L/ for different mechanisms of nonlinearity. Applications of these effects in lasers for Q switching and mode locking are discussed. The observation of self-transparency effects in several heterogeneous media (glass particles in toluene and nitrobenzene, and lead molybdenite powder) for cw Ar- and pulsed Nd- and CO 2 -laser radiation is reported. Q switching and mode locking have also been demonstrated with a YAG:Nd laser using nonlinear scattering in a heterogeneous cell as a control element in a laser resonator

  18. Secure Media Independent Handover Message Transport in Heterogeneous Networks

    Directory of Open Access Journals (Sweden)

    Cho Choong-Ho

    2009-01-01

    Full Text Available The IEEE 802.21 framework for Media Independent Handover (MIH provides seamless vertical handover support for multimode mobile terminals. MIH messages are exchanged over various wireless media between mobile terminals and access networks to facilitate seamless handover. This calls for the need to secure MIH messages against network security threats in the wireless medium. In this paper, we first analyze IPSec/IKEv2 and DTLS security solution for secure MIH message transport. We show that handover latency can be an impediment to the use of IPSec and DTLS solutions. To overcome the handover overhead and hence minimize authentication time, a new secure MIH message transport solution, referred as MIHSec in this paper, is proposed. Experimental results are obtained for MIH between WLAN and Ethernet networks and the impacts of MIH message security on the handover latency are evaluated for IPSec, DTLS, and MIHSec security solutions. The effectiveness of MIHSec is demonstrated.

  19. Towards Media Intercloud Standardization Evaluating Impact of Cloud Storage Heterogeneity

    OpenAIRE

    Aazam, Mohammad; StHilaire, Marc; Huh, EuiNam

    2016-01-01

    Digital media has been increasing very rapidly, resulting in cloud computing's popularity gain. Cloud computing provides ease of management of large amount of data and resources. With a lot of devices communicating over the Internet and with the rapidly increasing user demands, solitary clouds have to communicate to other clouds to fulfill the demands and discover services elsewhere. This scenario is called intercloud computing or cloud federation. Intercloud computing still lacks standard ar...

  20. The kinetics of nonequilibrium chain plasma-chemical oxidation in heterogeneous media

    International Nuclear Information System (INIS)

    Deminskii, M.A.; Potapkin, B.V.; Rusanov, V.D.

    1994-01-01

    The kinetics of oxidation of low-impurity components in air mixtures under heterogeneous conditions was studied. The principal kinetic features of the process were determined on the basis of theoretical analysis of plasma-chemical oxidation in heterogeneous media. The analysis also showed that low concentrations of impurities in liquid aerosol particles can be efficiently oxidized via a chain process induced by reactive species formed in the gas

  1. Sorption of strontium and fractal scaling of the heterogeneous media in a candidate VLLW disposal site

    International Nuclear Information System (INIS)

    Jinsheng Wang; Rui Zuo; Yanguo Teng; Zongjian Sun; Qinhong Hu

    2010-01-01

    Because of the deposit and accumulation from the debris flow, the heterogeneous geological characteristics is obvious for a candidate very low level waste (VLLW) disposal site, with the grain size ranging from tens of microns to 75 cm. Therefore, it is challenging to directly measure the sorption capacity of the media and the distribution coefficient of some radionuclides, such as strontium. We have studies the correlation of the particle mass content with different grade size and the sorption capacity, which is important in the modeling of radionuclide migration in the heterogeneous disposal site. A total of three deep pits and five shallow trenches were excavated, and 21 solid samples were collected for laboratory experiments. The grade and percentage of the different-sized particles were obtained, and the fractal dimension (D) of the media was calculated from the results of sieved experiments. Steady state sorption time and sorption isotherm of strontium was determined in the heterogeneous media, and sorption and distribution of strontium in the heterogeneous media were evaluated by the relationship between the mass percentage and distribution coefficient (K d ) of the fine-particle media, which was comprised of selected particles with a diameter less than 1 mm, and the correlation on the K d and D was regressed fit. The results indicated that fractal dimension bounded from 2.39 to 2.62 in the media, and K d values of strontium ranged between 119 and 126 in the fine-particle media, and corresponding value was 11 and 43 in the original media. The correlation between K d and D was approximately linear. (author)

  2. Inverse radiative transfer problems in two-dimensional heterogeneous media

    International Nuclear Information System (INIS)

    Tito, Mariella Janette Berrocal

    2001-01-01

    The analysis of inverse problems in participating media where emission, absorption and scattering take place has several relevant applications in engineering and medicine. Some of the techniques developed for the solution of inverse problems have as a first step the solution of the direct problem. In this work the discrete ordinates method has been used for the solution of the linearized Boltzmann equation in two dimensional cartesian geometry. The Levenberg - Marquardt method has been used for the solution of the inverse problem of internal source and absorption and scattering coefficient estimation. (author)

  3. NMR determinations of molecular geometries in liquid crystal media

    International Nuclear Information System (INIS)

    Long, R.C.; Goldstein, J.H.

    1983-01-01

    The application of NMR spectroscopy in oriented media to the determination of molecular geometries is illustrated by results for three distinctly different molecules: naphthalene, ethylene oxide and spiropentane. The need for systematic application of vibrational corrections is emphasized and some of the effects associated with the different choices of solvent media are considered

  4. Theory of Pulsed Neutron Experiments in Highly Heterogeneous Multiplying Media

    International Nuclear Information System (INIS)

    Corno, S.E.

    1965-01-01

    In this work we investigate the time and space dependence of the neutron flux within a highly heterogeneous assembly, in which pulsed or sinusoidally modulated neutrons are injected. We consider, for the sake of simplicity, a device consisting of a cylindrical block of heavy moderator, along the axis of which a line-shaped region of fissionable material is located. The driving neutron source is assumed to be located on one of the end faces of the cylinder. The extent of the fissionable region allows us to deal with it as with an absorbing and multiplying singularity of the neutron field. As our attention is mostly concentrated on space and time variation of the neutron flux, rather crude approximations are assumed as far as the energy dependence of the neutron population is concerned. Within the limits of the age-diffusion theory, the response of the device to any neutron excitation may be found in closed form. For a sinusoidally modulated source of given frequency, it may easily be shown that, if the axial singularity were a purely absorbing one, the neutron waves being propagated along the device would possess a phase shift; a wavelength and an attenuation constant depending on the absorbing properties of the singularity. This picture becomes more and more complicated when neutron multiplication occurs. For this general case the solution derived in our paper obviously turns out to be dependent on both absorption and multiplication properties of the singularity. This circumstance suggests, among others, the idea of using a device of the type described above for testing fuel elements of heterogeneous reactors. (author) [fr

  5. A model of non-Gaussian diffusion in heterogeneous media

    Science.gov (United States)

    Lanoiselée, Yann; Grebenkov, Denis S.

    2018-04-01

    Recent progress in single-particle tracking has shown evidence of the non-Gaussian distribution of displacements in living cells, both near the cellular membrane and inside the cytoskeleton. Similar behavior has also been observed in granular materials, turbulent flows, gels and colloidal suspensions, suggesting that this is a general feature of diffusion in complex media. A possible interpretation of this phenomenon is that a tracer explores a medium with spatio-temporal fluctuations which result in local changes of diffusivity. We propose and investigate an ergodic, easily interpretable model, which implements the concept of diffusing diffusivity. Depending on the parameters, the distribution of displacements can be either flat or peaked at small displacements with an exponential tail at large displacements. We show that the distribution converges slowly to a Gaussian one. We calculate statistical properties, derive the asymptotic behavior and discuss some implications and extensions.

  6. Reconstruction of absorption and scattering coefficients in two dimensional heterogeneous participating media

    International Nuclear Information System (INIS)

    Montero, Raul F. Carita; Roberty, Nilson C.; Silva Neto, Antonio J.; Universidade Federal, Rio de Janeiro, RJ

    2002-01-01

    In the present work it is presented the solution of the two dimensional inverse radiative transfer problem of scattering and absorption coefficients estimation, in heterogeneous media, using the source-detector methodology and a discrete ordinates method consistent with the source-detector system. The mathematical formulation of the direct and inverse problems is presented as well as test case results. (author)

  7. Transverse mixing in three-dimensional nonstationary anisotropic heterogeneous porous media

    DEFF Research Database (Denmark)

    Cirpka, Olaf; Chiogna, Gabriele; Rolle, Massimo

    2015-01-01

    -dimensional domains, more complex flow patterns are possible because streamlines can twist. In particular, spatially varying orientation of anisotropy can cause steady-state groundwater whirls. We analyze steady-state solute transport in three-dimensional locally isotropic heterogeneous porous media with blockwise...

  8. Percentage depth dose evaluation in heterogeneous media using thermoluminescent dosimetry

    Science.gov (United States)

    da Rosa, L.A.R.; Campos, L.T.; Alves, V.G.L.; Batista, D.V.S.; Facure, A.

    2010-01-01

    The purpose of this study is to investigate the influence of lung heterogeneity inside a soft tissue phantom on percentage depth dose (PDD). PDD curves were obtained experimentally using LiF:Mg,Ti (TLD‐100) thermoluminescent detectors and applying Eclipse treatment planning system algorithms Batho, modified Batho (M‐Batho or BMod), equivalent TAR (E‐TAR or EQTAR), and anisotropic analytical algorithm (AAA) for a 15 MV photon beam and field sizes of 1×1,2×2,5×5, and 10×10cm2. Monte Carlo simulations were performed using the DOSRZnrc user code of EGSnrc. The experimental results agree with Monte Carlo simulations for all irradiation field sizes. Comparisons with Monte Carlo calculations show that the AAA algorithm provides the best simulations of PDD curves for all field sizes investigated. However, even this algorithm cannot accurately predict PDD values in the lung for field sizes of 1×1 and 2×2cm2. An overdosage in the lung of about 40% and 20% is calculated by the AAA algorithm close to the interface soft tissue/lung for 1×1 and 2×2cm2 field sizes, respectively. It was demonstrated that differences of 100% between Monte Carlo results and the algorithms Batho, modified Batho, and equivalent TAR responses may exist inside the lung region for the 1×1cm2 field. PACS number: 87.55.kd

  9. Transport of Chemotactic Bacteria in Porous Media with Structured Heterogeneity

    Science.gov (United States)

    Ford, R. M.; Wang, M.; Liu, J.; Long, T.

    2008-12-01

    Chemical contaminants that become trapped in low permeability zones (e.g. clay lenses) are difficult to remediate using conventional pump-and-treat approaches. Chemotactic bacteria that are transported by groundwater through more permeable regions may migrate toward these less permeable zones in response to chemical gradients created by contaminant diffusion from the low permeability source, thereby enhancing the remediation process by directing bacteria to the contaminants they degrade. What effect does the heterogeneity associated with coarse- and fine-grained layers that are characteristic of natural groundwater environments have on the transport of microorganisms and their chemotactic response? To address this question experiments were conducted over a range of scales from a single capillary tube to a laboratory- scale column in both static and flowing systems with and without chemoattractant gradients. In static capillary assays, motile bacteria accumulated at the interface between an aqueous solution and a suspension of agarose particulates. In microfluidic devices with an array of staggered cylinders, chemotactic bacteria migrated transverse to flow in response to a chemoattractant gradient. In sand columns packed with a coarse-grained core and surrounded by a fine-grained annulus, chemotactic bacteria migrated preferentially toward a chemoattractant source along the centerline. Mathematical models and computer simulations were developed to analyze the experimental observations in terms of transport parameters from the advection- disperson-sorption equation.

  10. An improved intermediate resonance method for heterogeneous media

    International Nuclear Information System (INIS)

    Chiovato, O.; Corno, S.; Pasquantonio, F.Di.

    1977-01-01

    A new formulation is described of the Intermediate Resonance method which incorporates the previous developments suitably modified and improved, together with some new contributions. The 'intermediate' character is directly introduced in the integral operator K, allowing a more rigorous deduction of the equations for evaluating the intermediate parameters related to the nuclides involved in the system. There is no limit to the number of internal (admixed in the fuel) and external moderators. The capability to take into account the interference scattering has been extended to heterogeneous systems. The Doppler broadening is described by means of new accurate rational approximations to the broadened line shape psi. Finally the use of energy mean values suitably defined refines the values of the resonance integrals and resonance absorption cross sections. The Intermediate Resonance method so extended and improved, has been coded in a group of FORTRAN routines, which have been inserted as a calculation option in the fast section of the GGC code for the evaluation of multigroup cross sections. A series of calculations has been carried out, using these routines, and comparisons have been made with Monte Carlo and Nordheim's methods. The results obtained show that the Intermediate Resonance method developed in the present work offers considerable advantages over Nordheim's method: better accuracy in evaluating resonance absorption cross sections, and much smaller computing times. (author)

  11. Rupture Dynamics and Ground Motion from Earthquakes on Rough Faults in Heterogeneous Media

    Science.gov (United States)

    Bydlon, S. A.; Kozdon, J. E.; Duru, K.; Dunham, E. M.

    2013-12-01

    Heterogeneities in the material properties of Earth's crust scatter propagating seismic waves. The effects of scattered waves are reflected in the seismic coda and depend on the amplitude of the heterogeneities, spatial arrangement, and distance from source to receiver. In the vicinity of the fault, scattered waves influence the rupture process by introducing fluctuations in the stresses driving propagating ruptures. Further variability in the rupture process is introduced by naturally occurring geometric complexity of fault surfaces, and the stress changes that accompany slip on rough surfaces. Our goal is to better understand the origin of complexity in the earthquake source process, and to quantify the relative importance of source complexity and scattering along the propagation path in causing incoherence of high frequency ground motion. Using a 2D high order finite difference rupture dynamics code, we nucleate ruptures on either flat or rough faults that obey strongly rate-weakening friction laws. These faults are embedded in domains with spatially varying material properties characterized by Von Karman autocorrelation functions and their associated power spectral density functions, with variations in wave speed of approximately 5 to 10%. Flat fault simulations demonstrate that off-fault material heterogeneity, at least with this particular form and amplitude, has only a minor influence on the rupture process (i.e., fluctuations in slip and rupture velocity). In contrast, ruptures histories on rough faults in both homogeneous and heterogeneous media include much larger short-wavelength fluctuations in slip and rupture velocity. We therefore conclude that source complexity is dominantly influenced by fault geometric complexity. To examine contributions of scattering versus fault geometry on ground motions, we compute spatially averaged root-mean-square (RMS) acceleration values as a function of fault perpendicular distance for a homogeneous medium and several

  12. Dynamics of Coupled Contaminant and Microbial Transport in Heterogeneous Porous Media: Purdue Component

    Energy Technology Data Exchange (ETDEWEB)

    Cushman, J.H.; Madilyn Fletcher

    2000-06-01

    Dynamic microbial attachment/detachment occurs in subsurface systems in response to changing environmental conditions caused by contaminant movement and degradation. Understanding the environmental conditions and mechanisms by which anaerobic bacteria partition between aqueous and solid phases is a critical requirement for designing and evaluating in situ bioremediation efforts. This interdisciplinary research project, of which we report only the Purdue contribution, provides fundamental information on the attachment/detachment dynamics of bacteria in heterogeneous porous media. Fundamental results from the Purdue collaboration are: (a) development of a matched-index method for obtaining 3-D Lagrangian trajectories of microbial sized particles transporting within porous media or microflow cells, (b) application of advanced numerical methods to optimally design a microflow cell for studying anaerobic bacterial attachment/detachment phenomena, (c) development of two types of models for simulating bacterial movement and attachment/detachment in microflow cells and natural porous media, (d) application of stochastic analysis to upscale pore scale microbial attachment/detachment models to natural heterogeneous porous media, and (e) evaluation of the role nonlocality plays in microbial dynamics in heterogeneous porous media

  13. Dynamics of Coupled Contaminant and Microbial Transport in Heterogeneous Porous Media: Purdue Component. Final report

    International Nuclear Information System (INIS)

    Cushman, J.H.

    2000-01-01

    Dynamic microbial attachment/detachment occurs in subsurface systems in response to changing environmental conditions caused by contaminant movement and degradation. Understanding the environmental conditions and mechanisms by which anaerobic bacteria partition between aqueous and solid phases is a critical requirement for designing and evaluating in situ bioremediation efforts. This interdisciplinary research project, of which we report only the Purdue contribution, provides fundamental information on the attachment/detachment dynamics of bacteria in heterogeneous porous media. Fundamental results from the Purdue collaboration are: (a) development of a matched-index method for obtaining 3-D Lagrangian trajectories of microbial sized particles transporting within porous media or microflow cells, (b) application of advanced numerical methods to optimally design a microflow cell for studying anaerobic bacterial attachment/detachment phenomena, (c) development of two types of models for simulating bacterial movement and attachment/detachment in microflow cells and natural porous media, (d) application of stochastic analysis to upscale pore scale microbial attachment/detachment models to natural heterogeneous porous media, and (e) evaluation of the role nonlocality plays in microbial dynamics in heterogeneous porous media

  14. Dynamics of Coupled Contaminant and Microbial Transport in Heterogeneous Porous Media: Purdue Component

    Energy Technology Data Exchange (ETDEWEB)

    Cushman, J.H.

    2000-06-01

    Dynamic microbial attachment/detachment occurs in subsurface systems in response to changing environmental conditions caused by contaminant movement and degradation. Understanding the environmental conditions and mechanisms by which anaerobic bacteria partition between aqueous and solid phases is a critical requirement for designing and evaluating in situ bioremediation efforts. This interdisciplinary research project, of which we report only the Purdue contribution, provides fundamental information on the attachment/detachment dynamics of bacteria in heterogeneous porous media. Fundamental results from the Purdue collaboration are: (a) development of a matched-index method for obtaining 3-D Lagrangian trajectories of microbial sized particles transporting within porous media or microflow cells, (b) application of advanced numerical methods to optimally design a microflow cell for studying anaerobic bacterial attachment/detachment phenomena, (c) development of two types of models for simulating bacterial movement and attachment/detachment in microflow cells and natural porous media, (d) application of stochastic analysis to upscale pore scale microbial attachment/detachment models to natural heterogeneous porous media, and (e) evaluation of the role nonlocality plays in microbial dynamics in heterogeneous porous media.

  15. Molecular-Level Design of Heterogeneous Chiral Catalysis

    International Nuclear Information System (INIS)

    Zaera, Francisco

    2012-01-01

    , and the development of ways to imprint chiral centers on achiral solid surfaces. Chiral catalysis is not only a problem of great importance in its own right, but also the ultimate test of how to control selectivity in catalysis. The time is ripe for fundamental work in heterogeneous chiral catalysis to provide the U.S. with a leadership role in developing the next generation of catalytic processes for medicinal and agrochemical manufacturing. Our team provides the required expertise for a synergistic and comprehensive integration of physical and chemical experimentation with solid state and molecular reactivity theories to solve this problem.

  16. A continuous time random walk model for Darcy-scale anomalous transport in heterogeneous porous media.

    Science.gov (United States)

    Comolli, Alessandro; Hakoun, Vivien; Dentz, Marco

    2017-04-01

    Achieving the understanding of the process of solute transport in heterogeneous porous media is of crucial importance for several environmental and social purposes, ranging from aquifers contamination and remediation, to risk assessment in nuclear waste repositories. The complexity of this aim is mainly ascribable to the heterogeneity of natural media, which can be observed at all the scales of interest, from pore scale to catchment scale. In fact, the intrinsic heterogeneity of porous media is responsible for the arising of the well-known non-Fickian footprints of transport, including heavy-tailed breakthrough curves, non-Gaussian spatial density profiles and the non-linear growth of the mean squared displacement. Several studies investigated the processes through which heterogeneity impacts the transport properties, which include local modifications to the advective-dispersive motion of solutes, mass exchanges between some mobile and immobile phases (e.g. sorption/desorption reactions or diffusion into solid matrix) and spatial correlation of the flow field. In the last decades, the continuous time random walk (CTRW) model has often been used to describe solute transport in heterogenous conditions and to quantify the impact of point heterogeneity, spatial correlation and mass transfer on the average transport properties [1]. Open issues regarding this approach are the possibility to relate measurable properties of the medium to the parameters of the model, as well as its capability to provide predictive information. In a recent work [2] the authors have shed new light on understanding the relationship between Lagrangian and Eulerian dynamics as well as on their evolution from arbitrary initial conditions. On the basis of these results, we derive a CTRW model for the description of Darcy-scale transport in d-dimensional media characterized by spatially random permeability fields. The CTRW approach models particle velocities as a spatial Markov process, which is

  17. Modelling solute dispersion in periodic heterogeneous porous media: Model benchmarking against intermediate scale experiments

    Science.gov (United States)

    Majdalani, Samer; Guinot, Vincent; Delenne, Carole; Gebran, Hicham

    2018-06-01

    This paper is devoted to theoretical and experimental investigations of solute dispersion in heterogeneous porous media. Dispersion in heterogenous porous media has been reported to be scale-dependent, a likely indication that the proposed dispersion models are incompletely formulated. A high quality experimental data set of breakthrough curves in periodic model heterogeneous porous media is presented. In contrast with most previously published experiments, the present experiments involve numerous replicates. This allows the statistical variability of experimental data to be accounted for. Several models are benchmarked against the data set: the Fickian-based advection-dispersion, mobile-immobile, multirate, multiple region advection dispersion models, and a newly proposed transport model based on pure advection. A salient property of the latter model is that its solutions exhibit a ballistic behaviour for small times, while tending to the Fickian behaviour for large time scales. Model performance is assessed using a novel objective function accounting for the statistical variability of the experimental data set, while putting equal emphasis on both small and large time scale behaviours. Besides being as accurate as the other models, the new purely advective model has the advantages that (i) it does not exhibit the undesirable effects associated with the usual Fickian operator (namely the infinite solute front propagation speed), and (ii) it allows dispersive transport to be simulated on every heterogeneity scale using scale-independent parameters.

  18. Three-phase flow in heterogeneous wettability porous media; Deplacements triphasiques en milieux poreux de mouillabilite heterogene

    Energy Technology Data Exchange (ETDEWEB)

    Jaffrennou-Laroche, C

    1998-11-26

    Better understanding and modelling of three-phase flow through porous media is of great interest, especially for improved oil recovery methods such as gas injection processes. Early theoretical and experimental studies have already demonstrated that the wettability characteristics of the solid surface and the spreading characteristics of the fluid system hold the key roles. This observation is confirmed by our theoretical results using DLP theory on the stability and the thickness of static oil films. In most of the works related to three-phase flow processes, homogeneous wettability is assumed. There exist only a few studies demonstrating the tremendous impact of the wettability heterogeneities on gas injection. The objective of the present work is twofold: to demonstrate the effect of small scale wettability heterogeneities on gas injection efficiency, and to develop a tool to predict this impact for various patterns and spatial distributions. To this end an experimental investigation in transparent glass micro-models is performed and a theoretical simulator is developed. Secondary and tertiary gas injections are performed for different heterogeneity patterns obtained by selective silane grafting. Displacement sequences are video-recorded and fluid saturations are determined by image analysis. Visualization of the displacement mechanisms provides the network model with the basic rules for water/oil and water/oil/gas motion. In water/oil displacement, drainage and imbibition occur according to the local wettability. Three-phase displacement is dominated by drainage mechanisms. The simulator allows the flow of oil through wetting films in the oil-wet regions and through spreading films on water in the water-wet regions. The effect of the wettability heterogeneities on: displacement mechanisms, sweep efficiency, and fluid distribution in three-phase gas injection is clearly demonstrated and successfully described by the network simulator. (author) 175 refs.

  19. Numerical simulation of the impact of water-air fronts on radionuclides plumes in heterogeneous media

    International Nuclear Information System (INIS)

    Aquino, J.; Francisco, A.S.; Pereira, F.; Amaral Souto, H.P.

    2004-01-01

    The goal of this paper is to investigate the interaction of water-air fronts with radionuclide plumes in unsaturated heterogeneous porous media. This problem is modeled by a system of equations that describes both the water-air flow and the radionuclide transport. The water-air problem is solved numerically by a mixed finite element combined with a non-oscillatory central difference scheme. For the radionuclide transport equation we use the Modified Method of Characteristics (MMOC). We present the results of numerical simulations for heterogeneous permeability fields taking into account sorption effects. (author)

  20. Numerical simulation of inertial two-phase flow in heterogenous media

    International Nuclear Information System (INIS)

    Ali Akbar ABBASIAN ARANI; Didier LASSEUX; Azita AHMADI

    2005-01-01

    In this work, we present the development of a 3 D numerical tool for simulation of non-Darcy two-phase flow in heterogeneous porous media. The physical model selected is the generalized Darcy-Forchheimer model. A validation is performed first by comparing numerical results with a semi-analytical solution of the Buckley-Leverett type. Secondly, numerical results obtained on 1 D and 2 D heterogeneous configurations are presented and we highlight the importance of the inertial terms according to a Reynolds number of the flow. (authors)

  1. Multi-level adaptive simulation of transient two-phase flow in heterogeneous porous media

    KAUST Repository

    Chueh, C.C.

    2010-10-01

    An implicit pressure and explicit saturation (IMPES) finite element method (FEM) incorporating a multi-level shock-type adaptive refinement technique is presented and applied to investigate transient two-phase flow in porous media. Local adaptive mesh refinement is implemented seamlessly with state-of-the-art artificial diffusion stabilization allowing simulations that achieve both high resolution and high accuracy. Two benchmark problems, modelling a single crack and a random porous medium, are used to demonstrate the robustness of the method and illustrate the capabilities of the adaptive refinement technique in resolving the saturation field and the complex interaction (transport phenomena) between two fluids in heterogeneous media. © 2010 Elsevier Ltd.

  2. Simulation of DNAPL migration in heterogeneous translucent porous media based on estimation of representative elementary volume

    Science.gov (United States)

    Wu, Ming; Wu, Jianfeng; Wu, Jichun

    2017-10-01

    When the dense nonaqueous phase liquid (DNAPL) comes into the subsurface environment, its migration behavior is crucially affected by the permeability and entry pressure of subsurface porous media. A prerequisite for accurately simulating DNAPL migration in aquifers is then the determination of the permeability, entry pressure and corresponding representative elementary volumes (REV) of porous media. However, the permeability, entry pressure and corresponding representative elementary volumes (REV) are hard to determine clearly. This study utilizes the light transmission micro-tomography (LTM) method to determine the permeability and entry pressure of two dimensional (2D) translucent porous media and integrates the LTM with a criterion of relative gradient error to quantify the corresponding REV of porous media. As a result, the DNAPL migration in porous media might be accurately simulated by discretizing the model at the REV dimension. To validate the quantification methods, an experiment of perchloroethylene (PCE) migration is conducted in a two-dimensional heterogeneous bench-scale aquifer cell. Based on the quantifications of permeability, entry pressure and REV scales of 2D porous media determined by the LTM and relative gradient error, different models with different sizes of discretization grid are used to simulate the PCE migration. It is shown that the model based on REV size agrees well with the experimental results over the entire migration period including calibration, verification and validation processes. This helps to better understand the microstructures of porous media and achieve accurately simulating DNAPL migration in aquifers based on the REV estimation.

  3. Molecular-level Design of Heterogeneous Chiral Catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Gellman, Andrew John [Carnegie Mellon University; Sholl, David S. [Georgia Institute of Technology; Tysoe, Wilfred T. [University of Wisconsin - Milwaukee; Zaera, Francisco [University of California at Riverside

    2013-04-28

    Understanding and controlling selectivity is one of the key challenges in heterogeneous catalysis. Among problems in catalytic selectivity enantioselectivity is perhaps the most the most challenging. The primary goal of the project on “Molecular-level Design of Heterogeneous Chiral Catalysts” is to understand the origins of enantioselectivity on chiral heterogeneous surfaces and catalysts. The efforts of the project team include preparation of chiral surfaces, characterization of chiral surfaces, experimental detection of enantioselectivity on such surfaces and computational modeling of the interactions of chiral probe molecules with chiral surfaces. Over the course of the project period the team of PI’s has made some of the most detailed and insightful studies of enantioselective chemistry on chiral surfaces. This includes the measurement of fundamental interactions and reaction mechanisms of chiral molecules on chiral surfaces and leads all the way to rationale design and synthesis of chiral surfaces and materials for enantioselective surface chemistry. The PI’s have designed and prepared new materials for enantioselective adsorption and catalysis. Naturally Chiral Surfaces • Completion of a systematic study of the enantiospecific desorption kinetics of R-3-methylcyclohexanone (R-3-MCHO) on 9 achiral and 7 enantiomeric pairs of chiral Cu surfaces with orientations that span the stereographic triangle. • Discovery of super-enantioselective tartaric acid (TA) and aspartic acid (Asp) decomposition as a result of a surface explosion mechanism on Cu(643)R&S. Systematic study of super-enantiospecific TA and Asp decomposition on five enantiomeric pairs of chiral Cu surfaces. • Initial observation of the enantiospecific desorption of R- and S-propylene oxide (PO) from Cu(100) imprinted with {3,1,17} facets by L-lysine adsorption. Templated Chiral Surfaces • Initial observation of the enantiospecific desorption of R- and S-PO from Pt(111) and Pd(111

  4. Convergence of Discontinuous Galerkin Methods for Incompressible Two-Phase Flow in Heterogeneous Media

    KAUST Repository

    Kou, Jisheng; Sun, Shuyu

    2013-01-01

    A class of discontinuous Galerkin methods with interior penalties is presented for incompressible two-phase flow in heterogeneous porous media with capillary pressures. The semidiscrete approximate schemes for fully coupled system of two-phase flow are formulated. In highly heterogeneous permeable media, the saturation is discontinuous due to different capillary pressures, and therefore, the proposed methods incorporate the capillary pressures in the pressure equation instead of saturation equation. By introducing a coupling approach for stability and error estimates instead of the conventional separate analysis for pressure and saturation, the stability of the schemes in space and time and a priori hp error estimates are presented in the L2(H 1) for pressure and in the L∞(L2) and L2(H1) for saturation. Two time discretization schemes are introduced for effectively computing the discrete solutions. © 2013 Societ y for Industrial and Applied Mathematics.

  5. Transport of Cryptosporidium parvum Oocysts in Charge Heterogeneous Porous Media: Microfluidics Experiment and Numerical Simulation

    Science.gov (United States)

    Liu, Y.; Meng, X.; Guo, Z.; Zhang, C.; Nguyen, T. H.; Hu, D.; Ji, J.; Yang, X.

    2017-12-01

    Colloidal attachment on charge heterogeneous grains has significant environmental implications for transport of hazardous colloids, such as pathogens, in the aquifer, where iron, manganese, and aluminium oxide minerals are the major source of surface charge heterogeneity of the aquifer grains. A patchwise surface charge model is often used to describe the surface charge heterogeneity of the grains. In the patchwise model, the colloidal attachment efficiency is linearly correlated with the fraction of the favorable patches (θ=λ(θf - θu)+θu). However, our previous microfluidic study showed that the attachment efficiency of oocysts of Cryptosporidium parvum, a waterborne protozoan parasite, was not linear correlated with the fraction of the favorable patches (λ). In this study, we developed a pore scale model to simulate colloidal transport and attachment on charge heterogeneous grains. The flow field was simulated using the LBM method and colloidal transport and attachment were simulated using the Lagrange particle tracking method. The pore scale model was calibrated with experimental results of colloidal and oocyst transport in microfluidic devices and was then used to simulate oocyst transport in charge heterogeneous porous media under a variety of environmental relative conditions, i.e. the fraction of favorable patchwise, ionic strength, and pH. The results of the pore scale simulations were used to evaluate the effect of surface charge heterogeneity on upscaling of oocyst transport from pore to continuum scale and to develop an applicable correlation between colloidal attachment efficiency and the fraction of the favorable patches.

  6. Solving radiative transfer problems in highly heterogeneous media via domain decomposition and convergence acceleration techniques

    International Nuclear Information System (INIS)

    Previti, Alberto; Furfaro, Roberto; Picca, Paolo; Ganapol, Barry D.; Mostacci, Domiziano

    2011-01-01

    This paper deals with finding accurate solutions for photon transport problems in highly heterogeneous media fastly, efficiently and with modest memory resources. We propose an extended version of the analytical discrete ordinates method, coupled with domain decomposition-derived algorithms and non-linear convergence acceleration techniques. Numerical performances are evaluated using a challenging case study available in the literature. A study of accuracy versus computational time and memory requirements is reported for transport calculations that are relevant for remote sensing applications.

  7. Discontinuous finite elements applied to solution of problems about heat transfer in heterogeneous media

    International Nuclear Information System (INIS)

    Ferreira, Monica Barcellos Jansen; Carmo, Eduardo Gomes Dutra do

    2000-01-01

    Heat transfer problems in heterogenous media with large variation of thermal conductivity are notorious for the difficulties in obtaining good numerical results. In this work it is proposed an application of a new mixed discontinuous finite element formulation to this class of problems, which produces good results without the need of high mesh refinement. Stability and consistency aspects are considered and numerical results are presented to show the efficacy of the method. (author)

  8. A Context-Aware Adaptive Streaming Media Distribution System in a Heterogeneous Network with Multiple Terminals

    Directory of Open Access Journals (Sweden)

    Yepeng Ni

    2016-01-01

    Full Text Available We consider the problem of streaming media transmission in a heterogeneous network from a multisource server to home multiple terminals. In wired network, the transmission performance is limited by network state (e.g., the bandwidth variation, jitter, and packet loss. In wireless network, the multiple user terminals can cause bandwidth competition. Thus, the streaming media distribution in a heterogeneous network becomes a severe challenge which is critical for QoS guarantee. In this paper, we propose a context-aware adaptive streaming media distribution system (CAASS, which implements the context-aware module to perceive the environment parameters and use the strategy analysis (SA module to deduce the most suitable service level. This approach is able to improve the video quality for guarantying streaming QoS. We formulate the optimization problem of QoS relationship with the environment parameters based on the QoS testing algorithm for IPTV in ITU-T G.1070. We evaluate the performance of the proposed CAASS through 12 types of experimental environments using a prototype system. Experimental results show that CAASS can dynamically adjust the service level according to the environment variation (e.g., network state and terminal performances and outperforms the existing streaming approaches in adaptive streaming media distribution according to peak signal-to-noise ratio (PSNR.

  9. Space-fractional model for the spreading of matter in heterogeneous porous media

    International Nuclear Information System (INIS)

    Krepysheva, N.; Neel, M.Ch.

    2005-01-01

    In very heterogeneous porous media (like the soil, or an aquifer, for instance), experimental results showed that mass transport sometimes does not obey Fourier's law. Continuous Time Random Walks in the form of L y Flights provide a small scale model for super diffusive spreading of a tracer plume, dissolved in a fluid, itself enclosed in a porous medium. In an infinite medium, the corresponding behavior of the concentration of solute is known to obey a variant of Fourier's law, with a Riesz-Feller operator in place of the Laplacian. Here we show that with some modifications the result extends to semi infinite media. A numerical method allowing for the simulation of fractional derivatives is adapted to semi infinite media, with special attention to convective terms, associated to a possibly non zero global trough flow. (authors)

  10. Space-fractional model for the spreading of matter in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    Krepysheva, N. [Institut National de Recherches Agronomiques (INRA), UMRA Climat-Sol-Environnement, 84 - Avignon (France); Neel, M.Ch. [Universite d' Avignon, Faculte des Sciences, UMRA Climat-Sol-Environnement, 84 - Avignon (France)

    2005-07-01

    In very heterogeneous porous media (like the soil, or an aquifer, for instance), experimental results showed that mass transport sometimes does not obey Fourier's law. Continuous Time Random Walks in the form of L y Flights provide a small scale model for super diffusive spreading of a tracer plume, dissolved in a fluid, itself enclosed in a porous medium. In an infinite medium, the corresponding behavior of the concentration of solute is known to obey a variant of Fourier's law, with a Riesz-Feller operator in place of the Laplacian. Here we show that with some modifications the result extends to semi infinite media. A numerical method allowing for the simulation of fractional derivatives is adapted to semi infinite media, with special attention to convective terms, associated to a possibly non zero global trough flow. (authors)

  11. Clinical and Molecular Heterogeneity of RTEL1 Deficiency

    Directory of Open Access Journals (Sweden)

    Marcin W. Wlodarski

    2017-05-01

    Full Text Available Typical features of dyskeratosis congenita (DC resulting from excessive telomere shortening include bone marrow failure (BMF, mucosal fragility, and pulmonary or liver fibrosis. In more severe cases, immune deficiency and recurring infections can add to disease severity. RTEL1 deficiency has recently been described as a major genetic etiology, but the molecular basis and clinical consequences of RTEL1-associated DC are incompletely characterized. We report our observations in a cohort of six patients: five with novel biallelic RTEL1 mutations p.Trp456Cys, p.Ile425Thr, p.Cys1244ProfsX17, p.Pro884_Gln885ins53X13, and one with novel heterozygous mutation p.Val796AlafsX4. The most unifying features were hypocellular BMF in 6/6 and B-/NK-cell lymphopenia in 5/6 patients. In addition, three patients with homozygous mutations p.Trp456Cys or p.Ile425Thr also suffered from immunodeficiency, cerebellar hypoplasia, and enteropathy, consistent with Hoyeraal-Hreidarsson syndrome. Chromosomal breakage resembling a homologous recombination defect was detected in patient-derived fibroblasts but not in hematopoietic compartment. Notably, in both cellular compartments, differential expression of 1243aa and 1219/1300aa RTEL1 isoforms was observed. In fibroblasts, response to ionizing irradiation and non-homologous end joining were not impaired. Telomeric circles did not accumulate in patient-derived primary cells and lymphoblastoid cell lines, implying alternative pathomechanisms for telomeric loss. Overall, RTEL1-deficient cells exhibited a phenotype of replicative exhaustion, spontaneous apoptosis and senescence. Specifically, CD34+ cells failed to expand in vitro, B-cell development was compromised, and T-cells did not proliferate in long-term culture. Finally, we report on the natural history and outcome of our patients. While two patients died from infections, hematopoietic stem cell transplantation (HSCT resulted in sustained engraftment in two patients

  12. Clinical and Molecular Heterogeneity of RTEL1 Deficiency.

    Science.gov (United States)

    Speckmann, Carsten; Sahoo, Sushree Sangita; Rizzi, Marta; Hirabayashi, Shinsuke; Karow, Axel; Serwas, Nina Kathrin; Hoemberg, Marc; Damatova, Natalja; Schindler, Detlev; Vannier, Jean-Baptiste; Boulton, Simon J; Pannicke, Ulrich; Göhring, Gudrun; Thomay, Kathrin; Verdu-Amoros, J J; Hauch, Holger; Woessmann, Wilhelm; Escherich, Gabriele; Laack, Eckart; Rindle, Liliana; Seidl, Maximilian; Rensing-Ehl, Anne; Lausch, Ekkehart; Jandrasits, Christine; Strahm, Brigitte; Schwarz, Klaus; Ehl, Stephan R; Niemeyer, Charlotte; Boztug, Kaan; Wlodarski, Marcin W

    2017-01-01

    Typical features of dyskeratosis congenita (DC) resulting from excessive telomere shortening include bone marrow failure (BMF), mucosal fragility, and pulmonary or liver fibrosis. In more severe cases, immune deficiency and recurring infections can add to disease severity. RTEL1 deficiency has recently been described as a major genetic etiology, but the molecular basis and clinical consequences of RTEL1-associated DC are incompletely characterized. We report our observations in a cohort of six patients: five with novel biallelic RTEL1 mutations p.Trp456Cys, p.Ile425Thr, p.Cys1244ProfsX17, p.Pro884_Gln885ins53X13, and one with novel heterozygous mutation p.Val796AlafsX4. The most unifying features were hypocellular BMF in 6/6 and B-/NK-cell lymphopenia in 5/6 patients. In addition, three patients with homozygous mutations p.Trp456Cys or p.Ile425Thr also suffered from immunodeficiency, cerebellar hypoplasia, and enteropathy, consistent with Hoyeraal-Hreidarsson syndrome. Chromosomal breakage resembling a homologous recombination defect was detected in patient-derived fibroblasts but not in hematopoietic compartment. Notably, in both cellular compartments, differential expression of 1243aa and 1219/1300aa RTEL1 isoforms was observed. In fibroblasts, response to ionizing irradiation and non-homologous end joining were not impaired. Telomeric circles did not accumulate in patient-derived primary cells and lymphoblastoid cell lines, implying alternative pathomechanisms for telomeric loss. Overall, RTEL1-deficient cells exhibited a phenotype of replicative exhaustion, spontaneous apoptosis and senescence. Specifically, CD34 + cells failed to expand in vitro , B-cell development was compromised, and T-cells did not proliferate in long-term culture. Finally, we report on the natural history and outcome of our patients. While two patients died from infections, hematopoietic stem cell transplantation (HSCT) resulted in sustained engraftment in two patients. Whether

  13. Multiscale Adapted Time-Splitting Technique for Nonisothermal Two-Phase Flow and Nanoparticles Transport in Heterogenous Porous Media

    KAUST Repository

    El-Amin, Mohamed F.; Kou, Jisheng; Sun, Shuyu

    2017-01-01

    This paper is devoted to study the problem of nonisothermal two-phase flow with nanoparticles transport in heterogenous porous media, numerically. For this purpose, we introduce a multiscale adapted time-splitting technique to simulate the problem

  14. On the validity of a Fickian diffusion model for the spreading of liquid infiltration plumes in partially saturated heterogeneous media

    International Nuclear Information System (INIS)

    Pruess, K.

    1994-01-01

    Localized infiltration of aqueous and -non-aqueous phase liquids (NAPLs) occurs in many circumstances. Examples include leaky underground pipelines and storage tanks, landfill and disposal sites, and surface spills. Because of ever-present heterogeneities on different scales such infiltration plumes are expected to disperse transversally and longitudinally. This paper examines recent suggestions that liquid plumes are being dispersed from medium heterogeneities in a manner that is analogous to Fickian diffusion. Numerical simulation experiments on liquid infiltration in heterogeneous media are performed to study the dispersive effects of small-scale heterogeneity. It is found that plume spreading indeed tends to be diffusive. Our results suggest that, as far as infiltration of liquids is concerned, broad classes of heterogeneous media behave as dispersive media with locally homogeneous (albeit anisotropic) permeability

  15. Enhancing Accuracy in Molecular Weight Determination of Highly Heterogeneously Glycosylated Proteins by Native Tandem Mass Spectrometry

    NARCIS (Netherlands)

    Wang, Guanbo; de Jong, Rob N; van den Bremer, Ewald T J; Parren, Paul W H I; Heck, Albert J R

    2017-01-01

    The determination of molecular weights (MWs) of heavily glycosylated proteins is seriously hampered by the physicochemical characteristics and heterogeneity of the attached carbohydrates. Glycosylation impacts protein migration during sodium dodecyl sulfate (SDS)-polyacrylamide gel electrophoresis

  16. Lattice Boltzmann simulation of immiscible fluid displacement in porous media: Homogeneous versus heterogeneous pore network

    International Nuclear Information System (INIS)

    Liu, Haihu; Zhang, Yonghao; Valocchi, Albert J.

    2015-01-01

    Injection of anthropogenic carbon dioxide (CO 2 ) into geological formations is a promising approach to reduce greenhouse gas emissions into the atmosphere. Predicting the amount of CO 2 that can be captured and its long-term storage stability in subsurface requires a fundamental understanding of multiphase displacement phenomena at the pore scale. In this paper, the lattice Boltzmann method is employed to simulate the immiscible displacement of a wetting fluid by a non-wetting one in two microfluidic flow cells, one with a homogeneous pore network and the other with a randomly heterogeneous pore network. We have identified three different displacement patterns, namely, stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number (Ca), viscosity ratio (M), and the media heterogeneity. The non-wetting fluid saturation (S nw ) is found to increase nearly linearly with logCa for each constant M. Increasing M (viscosity ratio of non-wetting fluid to wetting fluid) or decreasing the media heterogeneity can enhance the stability of the displacement process, resulting in an increase in S nw . In either pore networks, the specific interfacial length is linearly proportional to S nw during drainage with equal proportionality constant for all cases excluding those revealing considerable viscous fingering. Our numerical results confirm the previous experimental finding that the steady state specific interfacial length exhibits a linear dependence on S nw for either favorable (M ≥ 1) or unfavorable (M < 1) displacement, and the slope is slightly higher for the unfavorable displacement

  17. Rupture dynamics and ground motions from earthquakes in 2-D heterogeneous media

    KAUST Repository

    Bydlon, Samuel A.

    2015-03-21

    ©2015. American Geophysical Union. All Rights Reserved. We perform 2-D simulations of earthquakes on rough faults in media with random heterogeneities (with von Karman distribution) to study the effects of geometric and material heterogeneity on the rupture process and resulting high-frequency ground motions in the near-fault region (out to ∼20km). Variations in slip and rupture velocity can arise from material heterogeneity alone but are dominantly controlled by fault roughness. Scattering effects become appreciable beyond ∼3km from the fault. Near-fault scattering extends the duration of incoherent, high-frequency ground motions and, at least in our 2-D simulations, elevates root-mean-square accelerations (i.e., Arias intensity) with negligible reduction in peak velocities. We also demonstrate that near-fault scattering typically occurs in the power law tail of the power spectral density function, quantified by the Hurst exponent and another parameter combining standard deviation and correlation length. Key Points Fault roughness, not material heterogeneity, dominates rupture process Introduce parameter that can be used to quantify near-fault scattering Scattering affects the duration and amplitude of high-frequency ground motions

  18. Impact of spatially correlated pore-scale heterogeneity on drying porous media

    Science.gov (United States)

    Borgman, Oshri; Fantinel, Paolo; Lühder, Wieland; Goehring, Lucas; Holtzman, Ran

    2017-07-01

    We study the effect of spatially-correlated heterogeneity on isothermal drying of porous media. We combine a minimal pore-scale model with microfluidic experiments with the same pore geometry. Our simulated drying behavior compares favorably with experiments, considering the large sensitivity of the emergent behavior to the uncertainty associated with even small manufacturing errors. We show that increasing the correlation length in particle sizes promotes preferential drying of clusters of large pores, prolonging liquid connectivity and surface wetness and thus higher drying rates for longer periods. Our findings improve our quantitative understanding of how pore-scale heterogeneity impacts drying, which plays a role in a wide range of processes ranging from fuel cells to curing of paints and cements to global budgets of energy, water and solutes in soils.

  19. Exact asymptotic relations for the effective response of linear viscoelastic heterogeneous media

    Science.gov (United States)

    Gallican, Valentin; Brenner, Renald; Suquet, Pierre

    2017-11-01

    This article addresses the asymptotic response of viscoelastic heterogeneous media in the frequency domain, at high and low frequencies, for different types of elementary linear viscoelastic constituents. By resorting to stationary principles for complex viscoelasticity and adopting a classification of the viscoelastic behaviours based on the nature of their asymptotic regimes, either elastic or viscous, four exact relations are obtained on the overall viscoelastic complex moduli in each case. Two relations are related to the asymptotic uncoupled heterogeneous problems, while the two remaining ones result from the viscoelastic coupling that manifests itself in the transient regime. These results also provide exact conditions on certain integrals in time of the effective relaxation spectrum. This general setting encompasses the results obtained in preceding studies on mixtures of Maxwell constituents [1,2]. xml:lang="fr"

  20. On the validity of effective formulations for transport through heterogeneous porous media

    Science.gov (United States)

    de Dreuzy, Jean-Raynald; Carrera, Jesus

    2016-04-01

    Geological heterogeneity enhances spreading of solutes and causes transport to be anomalous (i.e., non-Fickian), with much less mixing than suggested by dispersion. This implies that modeling transport requires adopting either stochastic approaches that model heterogeneity explicitly or effective transport formulations that acknowledge the effects of heterogeneity. A number of such formulations have been developed and tested as upscaled representations of enhanced spreading. However, their ability to represent mixing has not been formally tested, which is required for proper reproduction of chemical reactions and which motivates our work. We propose that, for an effective transport formulation to be considered a valid representation of transport through heterogeneous porous media (HPM), it should honor mean advection, mixing and spreading. It should also be flexible enough to be applicable to real problems. We test the capacity of the multi-rate mass transfer (MRMT) model to reproduce mixing observed in HPM, as represented by the classical multi-Gaussian log-permeability field with a Gaussian correlation pattern. Non-dispersive mixing comes from heterogeneity structures in the concentration fields that are not captured by macrodispersion. These fine structures limit mixing initially, but eventually enhance it. Numerical results show that, relative to HPM, MRMT models display a much stronger memory of initial conditions on mixing than on dispersion because of the sensitivity of the mixing state to the actual values of concentration. Because MRMT does not restitute the local concentration structures, it induces smaller non-dispersive mixing than HPM. However long-lived trapping in the immobile zones may sustain the deviation from dispersive mixing over much longer times. While spreading can be well captured by MRMT models, in general non-dispersive mixing cannot.

  1. Experimental validation of the DPM Monte Carlo code using minimally scattered electron beams in heterogeneous media

    International Nuclear Information System (INIS)

    Chetty, Indrin J.; Moran, Jean M.; Nurushev, Teamor S.; McShan, Daniel L.; Fraass, Benedick A.; Wilderman, Scott J.; Bielajew, Alex F.

    2002-01-01

    A comprehensive set of measurements and calculations has been conducted to investigate the accuracy of the Dose Planning Method (DPM) Monte Carlo code for electron beam dose calculations in heterogeneous media. Measurements were made using 10 MeV and 50 MeV minimally scattered, uncollimated electron beams from a racetrack microtron. Source distributions for the Monte Carlo calculations were reconstructed from in-air ion chamber scans and then benchmarked against measurements in a homogeneous water phantom. The in-air spatial distributions were found to have FWHM of 4.7 cm and 1.3 cm, at 100 cm from the source, for the 10 MeV and 50 MeV beams respectively. Energy spectra for the electron beams were determined by simulating the components of the microtron treatment head using the code MCNP4B. Profile measurements were made using an ion chamber in a water phantom with slabs of lung or bone-equivalent materials submerged at various depths. DPM calculations are, on average, within 2% agreement with measurement for all geometries except for the 50 MeV incident on a 6 cm lung-equivalent slab. Measurements using approximately monoenergetic, 50 MeV, 'pencil-beam'-type electrons in heterogeneous media provide conditions for maximum electronic disequilibrium and hence present a stringent test of the code's electron transport physics; the agreement noted between calculation and measurement illustrates that the DPM code is capable of accurate dose calculation even under such conditions. (author)

  2. An ensemble heterogeneous classification methodology for discovering health-related knowledge in social media messages.

    Science.gov (United States)

    Tuarob, Suppawong; Tucker, Conrad S; Salathe, Marcel; Ram, Nilam

    2014-06-01

    The role of social media as a source of timely and massive information has become more apparent since the era of Web 2.0.Multiple studies illustrated the use of information in social media to discover biomedical and health-related knowledge.Most methods proposed in the literature employ traditional document classification techniques that represent a document as a bag of words.These techniques work well when documents are rich in text and conform to standard English; however, they are not optimal for social media data where sparsity and noise are norms.This paper aims to address the limitations posed by the traditional bag-of-word based methods and propose to use heterogeneous features in combination with ensemble machine learning techniques to discover health-related information, which could prove to be useful to multiple biomedical applications, especially those needing to discover health-related knowledge in large scale social media data.Furthermore, the proposed methodology could be generalized to discover different types of information in various kinds of textual data. Social media data is characterized by an abundance of short social-oriented messages that do not conform to standard languages, both grammatically and syntactically.The problem of discovering health-related knowledge in social media data streams is then transformed into a text classification problem, where a text is identified as positive if it is health-related and negative otherwise.We first identify the limitations of the traditional methods which train machines with N-gram word features, then propose to overcome such limitations by utilizing the collaboration of machine learning based classifiers, each of which is trained to learn a semantically different aspect of the data.The parameter analysis for tuning each classifier is also reported. Three data sets are used in this research.The first data set comprises of approximately 5000 hand-labeled tweets, and is used for cross validation of the

  3. Study on Two-Phase Flow in Heterogeneous Porous Media by Light Transmission Method

    Science.gov (United States)

    Qiao, W.

    2015-12-01

    The non-aqueous phase liquid (NAPL) released to the subsurface can form residual ganglia and globules occupying pores and also accumulate and form pools, in which multiphase system forms. Determining transient fluid saturations in a multiphase system is essential to understand the flow characteristics of systems and to perform effective remediation strategies. As a non-destructive and non-invasive laboratory technique utilized for the measurement of liquid saturation in porous media, light transmission is of the lowest cost and safe. Utilization of Coupled Charge Device camera in light transmission systems provides a nearly instantaneous high-density array of spatial measurements over a very large dynamic range. The migration of NAPL and air spariging technique applied to remove NAPL in aquifer systems are typically two-phase flow problem. Because of the natural aquifer normally being heterogeneous, two 2-D sandboxes (Length55cm×width1.3cm×hight45cm) are set up to study the migration of gas and DNAPL in heterogeneous porous media based on light transmission method and its application in two-phase flow. Model D for water/gas system developed by Niemet and Selker (2001) and Model NW-A for water/NAPL system developed by Zhang et al. (2014) are applied for the calculation of fluid saturation in the two experiments, respectively. The gas injection experiments show that the gas moves upward in the irregular channels, piling up beneath the low permeability lenses and starting lateral movement. Bypassing the lenses, the gas moves upward and forms continuous distribution in the top of the sandbox. The faster of gas injects, the wider of gas migration will be. The DNAPL infiltration experiment shows that TCE mainly moves downward as the influence of gravity, stopping vertical infiltration when reaching the low permeability lenses because of its failure to overcome the capillary pressure. Then, TCE accumulates on the surface and starts transverse movement. Bypassing the

  4. Determination of optical properties in heterogeneous turbid media using a cylindrical diffusing fiber

    International Nuclear Information System (INIS)

    Dimofte, Andreea; Finlay, Jarod C; Liang Xing; Zhu, Timothy C

    2012-01-01

    For interstitial photodynamic therapy (PDT), cylindrical diffusing fibers (CDFs) are often used to deliver light. This study examines the feasibility and accuracy of using CDFs to characterize the absorption (μ a ) and reduced scattering (μ′ s ) coefficients of heterogeneous turbid media. Measurements were performed in tissue-simulating phantoms with μ a between 0.1 and 1 cm −1 and μ′ s between 3 and 10 cm −1 with CDFs 2 to 4 cm in length. Optical properties were determined by fitting the measured light fluence rate profiles at a fixed distance from the CDF axis using a heterogeneous kernel model in which the cylindrical diffusing fiber is treated as a series of point sources. The resulting optical properties were compared with independent measurement using a point source method. In a homogenous medium, we are able to determine the absorption coefficient μ a using a value of μ′ s determined a priori (uniform fit) or μ′ s obtained by fitting (variable fit) with standard (maximum) deviations of 6% (18%) and 18% (44%), respectively. However, the CDF method is found to be insensitive to variations in μ′ s , thus requiring a complementary method such as using a point source for determination of μ′ s . The error for determining μ a decreases in very heterogeneous turbid media because of the local absorption extremes. The data acquisition time for obtaining the one-dimensional optical properties distribution is less than 8 s. This method can result in dramatically improved accuracy of light fluence rate calculation for CDFs for prostate PDT in vivo when the same model and geometry is used for forward calculations using the extrapolated tissue optical properties. (paper)

  5. Lattice Boltzmann simulation of immiscible fluid displacement in porous media: Homogeneous versus heterogeneous pore network

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Haihu, E-mail: haihu.liu@mail.xjtu.edu.cn [School of Energy and Power Engineering, Xi’an Jiaotong University, 28 West Xianning Road, Xi’an 710049 (China); James Weir Fluids Laboratory, Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Zhang, Yonghao [James Weir Fluids Laboratory, Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Valocchi, Albert J. [Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2015-05-15

    Injection of anthropogenic carbon dioxide (CO{sub 2}) into geological formations is a promising approach to reduce greenhouse gas emissions into the atmosphere. Predicting the amount of CO{sub 2} that can be captured and its long-term storage stability in subsurface requires a fundamental understanding of multiphase displacement phenomena at the pore scale. In this paper, the lattice Boltzmann method is employed to simulate the immiscible displacement of a wetting fluid by a non-wetting one in two microfluidic flow cells, one with a homogeneous pore network and the other with a randomly heterogeneous pore network. We have identified three different displacement patterns, namely, stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number (Ca), viscosity ratio (M), and the media heterogeneity. The non-wetting fluid saturation (S{sub nw}) is found to increase nearly linearly with logCa for each constant M. Increasing M (viscosity ratio of non-wetting fluid to wetting fluid) or decreasing the media heterogeneity can enhance the stability of the displacement process, resulting in an increase in S{sub nw}. In either pore networks, the specific interfacial length is linearly proportional to S{sub nw} during drainage with equal proportionality constant for all cases excluding those revealing considerable viscous fingering. Our numerical results confirm the previous experimental finding that the steady state specific interfacial length exhibits a linear dependence on S{sub nw} for either favorable (M ≥ 1) or unfavorable (M < 1) displacement, and the slope is slightly higher for the unfavorable displacement.

  6. Large-scale model of flow in heterogeneous and hierarchical porous media

    Science.gov (United States)

    Chabanon, Morgan; Valdés-Parada, Francisco J.; Ochoa-Tapia, J. Alberto; Goyeau, Benoît

    2017-11-01

    Heterogeneous porous structures are very often encountered in natural environments, bioremediation processes among many others. Reliable models for momentum transport are crucial whenever mass transport or convective heat occurs in these systems. In this work, we derive a large-scale average model for incompressible single-phase flow in heterogeneous and hierarchical soil porous media composed of two distinct porous regions embedding a solid impermeable structure. The model, based on the local mechanical equilibrium assumption between the porous regions, results in a unique momentum transport equation where the global effective permeability naturally depends on the permeabilities at the intermediate mesoscopic scales and therefore includes the complex hierarchical structure of the soil. The associated closure problem is numerically solved for various configurations and properties of the heterogeneous medium. The results clearly show that the effective permeability increases with the volume fraction of the most permeable porous region. It is also shown that the effective permeability is sensitive to the dimensionality spatial arrangement of the porous regions and in particular depends on the contact between the impermeable solid and the two porous regions.

  7. Fluid-driven fracture propagation in heterogeneous media: Probability distributions of fracture trajectories.

    Science.gov (United States)

    Santillán, David; Mosquera, Juan-Carlos; Cueto-Felgueroso, Luis

    2017-11-01

    Hydraulic fracture trajectories in rocks and other materials are highly affected by spatial heterogeneity in their mechanical properties. Understanding the complexity and structure of fluid-driven fractures and their deviation from the predictions of homogenized theories is a practical problem in engineering and geoscience. We conduct a Monte Carlo simulation study to characterize the influence of heterogeneous mechanical properties on the trajectories of hydraulic fractures propagating in elastic media. We generate a large number of random fields of mechanical properties and simulate pressure-driven fracture propagation using a phase-field model. We model the mechanical response of the material as that of an elastic isotropic material with heterogeneous Young modulus and Griffith energy release rate, assuming that fractures propagate in the toughness-dominated regime. Our study shows that the variance and the spatial covariance of the mechanical properties are controlling factors in the tortuousness of the fracture paths. We characterize the deviation of fracture paths from the homogenous case statistically, and conclude that the maximum deviation grows linearly with the distance from the injection point. Additionally, fracture path deviations seem to be normally distributed, suggesting that fracture propagation in the toughness-dominated regime may be described as a random walk.

  8. Simulation of density-driven flow in heterogeneous and fractured porous media

    Energy Technology Data Exchange (ETDEWEB)

    Grillo, A. [Politecnico di Torino (Italy). DISMA; Logashenko, D. [Steinbeis Research Center, Oelbronn (Germany); Stichel, S.; Wittum, G. [Frankfurt Univ., Frankfurt am Main (Germany). G-CSC

    2015-07-01

    The study of fractured porous media is an important and challenging problem in hydrogeology. One of the difficulties is that mathematical models have to account for heterogeneity introduced by fractures in hydrogeological media. Heterogeneity may strongly influence the physical processes taking place in these media. Moreover, the thickness of the fractures, which is usually negligible in comparison with the size of the whole domain, and the complicated geometry of fracture networks reduce essentially the efficiency of numerical methods. In order to overcome these difficulties, fractures are sometimes considered as objects of reduced dimensionality (surfaces in three dimensions), and the field equations are averaged along the fracture width. Fractures are assumed to be thin regions of space filled with a porous material whose properties differ from those of the porous medium enclosing them. The interfaces separating the fractures from the embedding medium are assumed to be ideal. We consider two approaches: (i) the fractures have the same dimension, d, as the embedding medium and are said to be d-dimensional; (ii) the fractures are considered as (d-1)-dimensional manifolds, and the equations of density-driven flow are found by averaging the d-dimensional laws over the fracture width. We show that the second approach is a valid alternative to the first one. For this purpose, we perform numerical experiments using a finite-volume discretization for both approaches. The results obtained by the two methods are in good agreement with each other. We derive a criterion for the validity of the simplified representation. The criterion characterizes the transition of a mainly parallel flow to a rotational flow, which cannot be reasonably approximated using a d-1 dimensional representation. We further present a numerical algorithm using adaptive dimensional representation.

  9. An emotional contagion model for heterogeneous social media with multiple behaviors

    Science.gov (United States)

    Xiong, Xi; Li, Yuanyuan; Qiao, Shaojie; Han, Nan; Wu, Yue; Peng, Jing; Li, Binyong

    2018-01-01

    The emotion varies and propagates with the spatial and temporal information of individuals through social media, which uncovers several interaction mechanisms and features the community structure in order to facilitate individuals' communication and emotional contagion in social networks. Aiming to show the detailed process and characteristics of emotional contagion within social media, we propose an emotional independent cascade model in which individual emotion can affect the subsequent emotion of his/her friends. The transmissibility is introduced to measure the capability of propagating emotion with respect to an individual in social networks. By analyzing the patterns of emotional contagion on Twitter data, we find that the value of transmissibility differs on different layers and on different community structures. Extensive experiments were conducted and the results reveal that, the polar emotion of hub users can lead to the disappearance of opposite emotion, and the transmissibility makes no sense. The final emotional distribution depends on the initial emotional distribution and the transmissibilities. Individuals from a small community are more likely to change their mood by the influence of community leaders. In addition, we compared the proposed model with two other models, the emotion-based spreader-ignorant-stifler model and the standard independent cascade model. The results demonstrate that the proposed model can reflect the real-world situation of emotional contagion for heterogeneous social media while the computational complexities of all these three models are similar.

  10. A perfectly matched layer for the time-dependent wave equation in heterogeneous and layered media

    KAUST Repository

    Duru, Kenneth

    2014-01-01

    A mathematical analysis of the perfectly matched layer (PML) for the time-dependent wave equation in heterogeneous and layered media is presented. We prove the stability of the PML for discontinuous media with piecewise constant coefficients, and derive energy estimates for discontinuous media with piecewise smooth coefficients. We consider a computational setup consisting of smaller structured subdomains that are discretized using high order accurate finite difference operators for approximating spatial derivatives. The subdomains are then patched together into a global domain by a weak enforcement of interface conditions using penalties. In order to ensure the stability of the discrete PML, it is necessary to transform the interface conditions to include the auxiliary variables. In the discrete setting, the transformed interface conditions are crucial in deriving discrete energy estimates analogous to the continuous energy estimates, thus proving stability and convergence of the numerical method. Finally, we present numerical experiments demonstrating the stability of the PML in a layered medium and high order accuracy of the proposed interface conditions. © 2013 Elsevier Inc.

  11. Concept on groundwater flow and mass transport through heterogeneous porous media and application to in-situ test analysis

    International Nuclear Information System (INIS)

    Hatanaka, Koichiro; Umeki, Hiroyuki.

    1995-01-01

    Generally, geological media is modelled as porous or fractured media depending on their characteristics. Since the channels of groundwater flow and the transport paths are determined by the heterogeneity of the geological media, quantitative understanding of the heterogeneity is an important issue for modelling flow and transport processes through them. Therefore, it becomes popular way to develop statistical identification approaches of the heterogeneous field by using data from in-situ test and conduct validation studies of flow and transport models through the field by comparing with observed data. In this report, the theories of the identification approach and the concept on groundwater flow and mass transport are explained briefly and the application to tracer tests conducted at Grimsel test site, Switzerland, are described. (author)

  12. Multiscale Lattice Boltzmann method for flow simulations in highly heterogenous porous media

    KAUST Repository

    Li, Jun

    2013-01-01

    A lattice Boltzmann method (LBM) for flow simulations in highly heterogeneous porous media at both pore and Darcy scales is proposed in the paper. In the pore scale simulations, flow of two phases (e.g., oil and gas) or two immiscible fluids (e.g., water and oil) are modeled using cohesive or repulsive forces, respectively. The relative permeability can be computed using pore-scale simulations and seamlessly applied for intermediate and Darcy-scale simulations. A multiscale LBM that can reduce the computational complexity of existing LBM and transfer the information between different scales is implemented. The results of coarse-grid, reduced-order, simulations agree very well with the averaged results obtained using fine grid.

  13. Effective properties of linear viscoelastic heterogeneous media: Internal variables formulation and extension to ageing behaviours

    International Nuclear Information System (INIS)

    Ricaud, J.M.; Masson, R.; Masson, R.

    2009-01-01

    The Laplace-Carson transform classically used for homogenization of linear viscoelastic heterogeneous media yields integral formulations of effective behaviours. These are far less convenient than internal variables formulations with respect to computational aspects as well as to theoretical extensions to closely related problems such as ageing viscoelasticity. Noticing that the collocation method is usually adopted to invert the Laplace-Carson transforms, we first remark that this approximation is equivalent to an internal variables formulation which is exact in some specific situations. This result is illustrated for a two-phase composite with phases obeying a compressible Maxwellian behaviour. Next, an incremental formulation allows to extend at each time step the previous general framework to ageing viscoelasticity. Finally, with the help of a creep test of a porous viscoelastic matrix reinforced with elastic inclusions, it is shown that the method yields accurate predictions (comparing to reference results provided by periodic cell finite element computations). (authors)

  14. Pore-scale simulations of concentration tails in heterogeneous porous media

    Science.gov (United States)

    Di Palma, Paolo Roberto; Parmigiani, Andrea; Huber, Christian; Guyennon, Nicolas; Viotti, Paolo

    2017-10-01

    The retention of contaminants in the finest and less-conductive regions of natural aquifer is known to strongly affect the decontamination of polluted aquifers. In fact, contaminant transfer from low to high mobility regions at the back end of a contaminant plume (i.e. back diffusion) is responsible for the long-term release of contaminants during remediation operation. In this paper, we perform pore-scale calculations for the transport of contaminant through heterogeneous porous media composed of low and high mobility regions with two objectives: (i) study the effect of permeability contrast and solute transport conditions on the exchange of solutes between mobile and immobile regions and (ii) estimate the mass of contaminants sequestered in low mobility regions based on concentration breakthrough curves.

  15. Intra-tumor heterogeneity in breast cancer has limited impact on transcriptomic-based molecular profiling.

    Science.gov (United States)

    Karthik, Govindasamy-Muralidharan; Rantalainen, Mattias; Stålhammar, Gustav; Lövrot, John; Ullah, Ikram; Alkodsi, Amjad; Ma, Ran; Wedlund, Lena; Lindberg, Johan; Frisell, Jan; Bergh, Jonas; Hartman, Johan

    2017-11-29

    Transcriptomic profiling of breast tumors provides opportunity for subtyping and molecular-based patient stratification. In diagnostic applications the specimen profiled should be representative of the expression profile of the whole tumor and ideally capture properties of the most aggressive part of the tumor. However, breast cancers commonly exhibit intra-tumor heterogeneity at molecular, genomic and in phenotypic level, which can arise during tumor evolution. Currently it is not established to what extent a random sampling approach may influence molecular breast cancer diagnostics. In this study we applied RNA-sequencing to quantify gene expression in 43 pieces (2-5 pieces per tumor) from 12 breast tumors (Cohort 1). We determined molecular subtype and transcriptomic grade for all tumor pieces and analysed to what extent pieces originating from the same tumors are concordant or discordant with each other. Additionally, we validated our finding in an independent cohort consisting of 19 pieces (2-6 pieces per tumor) from 6 breast tumors (Cohort 2) profiled using microarray technique. Exome sequencing was also performed on this cohort, to investigate the extent of intra-tumor genomic heterogeneity versus the intra-tumor molecular subtype classifications. Molecular subtyping was consistent in 11 out of 12 tumors and transcriptomic grade assignments were consistent in 11 out of 12 tumors as well. Molecular subtype predictions revealed consistent subtypes in four out of six patients in this cohort 2. Interestingly, we observed extensive intra-tumor genomic heterogeneity in these tumor pieces but not in their molecular subtype classifications. Our results suggest that macroscopic intra-tumoral transcriptomic heterogeneity is limited and unlikely to have an impact on molecular diagnostics for most patients.

  16. Estimating the effect of treatment rate changes when treatment benefits are heterogeneous: antibiotics and otitis media.

    Science.gov (United States)

    Park, Tae-Ryong; Brooks, John M; Chrischilles, Elizabeth A; Bergus, George

    2008-01-01

    Contrast methods to assess the health effects of a treatment rate change when treatment benefits are heterogeneous across patients. Antibiotic prescribing for children with otitis media (OM) in Iowa Medicaid is the empirical example. Instrumental variable (IV) and linear probability model (LPM) are used to estimate the effect of antibiotic treatments on cure probabilities for children with OM in Iowa Medicaid. Local area physician supply per capita is the instrument in the IV models. Estimates are contrasted in terms of their ability to make inferences for patients whose treatment choices may be affected by a change in population treatment rates. The instrument was positively related to the probability of being prescribed an antibiotic. LPM estimates showed a positive effect of antibiotics on OM patient cure probability while IV estimates showed no relationship between antibiotics and patient cure probability. Linear probability model estimation yields the average effects of the treatment on patients that were treated. IV estimation yields the average effects for patients whose treatment choices were affected by the instrument. As antibiotic treatment effects are heterogeneous across OM patients, our estimates from these approaches are aligned with clinical evidence and theory. The average estimate for treated patients (higher severity) from the LPM model is greater than estimates for patients whose treatment choices are affected by the instrument (lower severity) from the IV models. Based on our IV estimates it appears that lowering antibiotic use in OM patients in Iowa Medicaid did not result in lost cures.

  17. The analytical solution to the 1D diffusion equation in heterogeneous media

    International Nuclear Information System (INIS)

    Ganapol, B.D.; Nigg, D.W.

    2011-01-01

    The analytical solution to the time-independent multigroup diffusion equation in heterogeneous plane cylindrical and spherical media is presented. The solution features the simplicity of the one-group formulation while addressing the complication of multigroup diffusion in a fully heterogeneous medium. Beginning with the vector form of the diffusion equation, the approach, based on straightforward mathematics, resolves a set of coupled second order ODEs. The analytical form is facilitated through matrix diagonalization of the neutron interaction matrix rendering the multigroup solution as a series of one-group solutions which, when re-assembled, gives the analytical solution. Customized Eigenmode solutions of the one-group diffusion operator then represent the homogeneous solution in a uniform spatial domain. Once the homogeneous solution is known, the particular solution naturally emerges through variation of parameters. The analytical expression is then numerically implemented through recurrence. Finally, we apply the theory to assess the accuracy of a second order finite difference scheme and to a 1D slab BWR reactor in the four-group approximation. (author)

  18. Development of models for fast fluid pathways through unsaturated heterogeneous porous media

    International Nuclear Information System (INIS)

    Robey, T.H.

    1994-11-01

    The pre-waste-emplacement ground water travel time requirement is a regulatory criterion that specifies ground water travel time to the accessible environment shall be greater than 1,000 years. Satisfying the ground water travel time criterion for the potential repository at Yucca Mountain requires the study of fast travel path formation in the unsaturated zone and development of models that simulate the formation of fast paths. Conceptual models for unsaturated flow that have been used for total-systems performance assessment generally fall into the categories of composite-porosity or fracture models. The actual hydrologic conditions at Yucca Mountain are thought to lie somewhere between the extremes of these two types of models. The current study considers the effects of heterogeneities on composite-porosity models and seeks to develop numerical methods (and models) that can produce locally saturated zones where fracture flow can occur. The credibility of the model and numerical methods is investigated by using test data from the INTRAVAL project (Swedish Nuclear Inspectorate, 1992) to attempt to predict in-situ volumetric water content at specific locations in Yucca Mountain. Work based on the numerical methods presented in this study is eventually intended to allow the calculation of ground water travel times in heterogeneous media. 60 refs

  19. Generalized nonequilibrium capillary relations for two-phase flow through heterogeneous media.

    Science.gov (United States)

    Amaziane, Brahim; Milišić, Josipa Pina; Panfilov, Mikhail; Pankratov, Leonid

    2012-01-01

    For two-phase flow in porous media, the natural medium heterogeneity necessarily gives rise to capillary nonequilibrium effects. The relaxation to the equilibrium is a slow process which should be introduced in macroscopic flow models. Many nonequilibrium models are based on a phenomenological approach. At the same time there exists a rigorous mathematical way to develop the nonequilibrium equations. Its formalism, developed by Bourgeat and Panfilov [Computational Geosciences 2, 191 (1998)], is based on the homogenization of the microscale flow equations over medium heterogeneities. In contrast with the mentioned paper, in which the case of a sufficiently fast relaxation was analyzed, we consider the case of long relaxation, which leads to the appearance of long-term memory on the macroscale. Due to coupling between the nonlinearity and nonlocality in time, the macroscopic model remains, however, incompletely homogenized, in the general case. At the same time, frequently only the relationship for the nonequilibrium capillary pressure is of interest for applications. In the present paper, we obtain such an exact relationship in two different independent forms for the case of long-term memory. This relationship is more general than that obtained by Bourgeat and Panfilov. In addition, we prove the comparison theorem which determines the upper and lower bounds for the macroscopic model. These bounds represent linear flow models, which are completely homogenized. The results obtained are illustrated by numerical simulations.

  20. Study of gas-liquid flow in model porous media for heterogeneous catalysis

    Science.gov (United States)

    Francois, Marie; Bodiguel, Hugues; Guillot, Pierre; Laboratory of the Future Team

    2015-11-01

    Heterogeneous catalysis of chemical reactions involving a gas and a liquid phase is usually achieved in fixed bed reactors. Four hydrodynamic regimes have been observed. They depend on the total flow rate and the ratio between liquid and gas flow rate. Flow properties in these regimes influence transfer rates. Rather few attempts to access local characterization have been proposed yet, though these seem to be necessary to better describe the physical mechanisms involved. In this work, we propose to mimic slices of reactor by using two-dimensional porous media. We have developed a two-dimensional system that is transparent to allow the direct observation of the flow and the phase distribution. While varying the total flow rate and the gas/liquid flow rate ratio, we observe two hydrodynamic regimes: at low flow rate, the gaseous phase is continuous (trickle flow), while it is discontinuous at higher flow rate (pulsed flow). Thanks to some image analysis techniques, we are able to quantify the local apparent liquid saturation in the system. Its fluctuations in time are characteristic of the transition between the two regimes: at low liquid flow rates, they are negligible since the liquid/gas interface is fixed, whereas at higher flow rates we observe an alternation between liquid and gas. This transition between trickle to pulsed flow is in relative good agreement with the existing state of art. However, we report in the pulsed regime important flow heterogeneities at the scale of a few pores. These heterogeneities are likely to have a strong influence on mass transfers. We acknowledge the support of Solvay.

  1. Factors affecting gas migration and contaminant redistribution in heterogeneous porous media subject to electrical resistance heating.

    Science.gov (United States)

    Munholland, Jonah L; Mumford, Kevin G; Kueper, Bernard H

    2016-01-01

    A series of intermediate-scale laboratory experiments were completed in a two-dimensional flow cell to investigate gas production and migration during the application of electrical resistance heating (ERH) for the removal of dense non-aqueous phase liquids (DNAPLs). Experiments consisted of heating water in homogeneous silica sand and heating 270 mL of trichloroethene (TCE) and chloroform (CF) DNAPL pools in heterogeneous silica sands, both under flowing groundwater conditions. Spatial and temporal distributions of temperature were measured using thermocouples and observations of gas production and migration were collected using front-face image capture throughout the experiments. Post-treatment soil samples were collected and analyzed to assess DNAPL removal. Results of experiments performed in homogeneous sand subject to different groundwater flow rates showed that high groundwater velocities can limit subsurface heating rates. In the DNAPL pool experiments, temperatures increased to achieve DNAPL-water co-boiling, creating estimated gas volumes of 131 and 114 L that originated from the TCE and CF pools, respectively. Produced gas migrated vertically, entered a coarse sand lens and subsequently migrated laterally beneath an overlying capillary barrier to outside the heated treatment zone where 31-56% of the original DNAPL condensed back into a DNAPL phase. These findings demonstrate that layered heterogeneity can potentially facilitate the transport of contaminants outside the treatment zone by mobilization and condensation of gas phases during ERH applications. This underscores the need for vapor phase recovery and/or control mechanisms below the water table during application of ERH in heterogeneous porous media during the co-boiling stage, which occurs prior to reaching the boiling point of water. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. A stochastic multiscale framework for modeling flow through random heterogeneous porous media

    International Nuclear Information System (INIS)

    Ganapathysubramanian, B.; Zabaras, N.

    2009-01-01

    Flow through porous media is ubiquitous, occurring from large geological scales down to the microscopic scales. Several critical engineering phenomena like contaminant spread, nuclear waste disposal and oil recovery rely on accurate analysis and prediction of these multiscale phenomena. Such analysis is complicated by inherent uncertainties as well as the limited information available to characterize the system. Any realistic modeling of these transport phenomena has to resolve two key issues: (i) the multi-length scale variations in permeability that these systems exhibit, and (ii) the inherently limited information available to quantify these property variations that necessitates posing these phenomena as stochastic processes. A stochastic variational multiscale formulation is developed to incorporate uncertain multiscale features. A stochastic analogue to a mixed multiscale finite element framework is used to formulate the physical stochastic multiscale process. Recent developments in linear and non-linear model reduction techniques are used to convert the limited information available about the permeability variation into a viable stochastic input model. An adaptive sparse grid collocation strategy is used to efficiently solve the resulting stochastic partial differential equations (SPDEs). The framework is applied to analyze flow through random heterogeneous media when only limited statistics about the permeability variation are given

  3. Global-local nonlinear model reduction for flows in heterogeneous porous media

    KAUST Repository

    AlOtaibi, Manal; Calo, Victor M.; Efendiev, Yalchin R.; Galvis, Juan; Ghommem, Mehdi

    2015-01-01

    In this paper, we combine discrete empirical interpolation techniques, global mode decomposition methods, and local multiscale methods, such as the Generalized Multiscale Finite Element Method (GMsFEM), to reduce the computational complexity associated with nonlinear flows in highly-heterogeneous porous media. To solve the nonlinear governing equations, we employ the GMsFEM to represent the solution on a coarse grid with multiscale basis functions and apply proper orthogonal decomposition on a coarse grid. Computing the GMsFEM solution involves calculating the residual and the Jacobian on a fine grid. As such, we use local and global empirical interpolation concepts to circumvent performing these computations on the fine grid. The resulting reduced-order approach significantly reduces the flow problem size while accurately capturing the behavior of fully-resolved solutions. We consider several numerical examples of nonlinear multiscale partial differential equations that are numerically integrated using fully-implicit time marching schemes to demonstrate the capability of the proposed model reduction approach to speed up simulations of nonlinear flows in high-contrast porous media.

  4. Global-local nonlinear model reduction for flows in heterogeneous porous media

    KAUST Repository

    AlOtaibi, Manal

    2015-08-01

    In this paper, we combine discrete empirical interpolation techniques, global mode decomposition methods, and local multiscale methods, such as the Generalized Multiscale Finite Element Method (GMsFEM), to reduce the computational complexity associated with nonlinear flows in highly-heterogeneous porous media. To solve the nonlinear governing equations, we employ the GMsFEM to represent the solution on a coarse grid with multiscale basis functions and apply proper orthogonal decomposition on a coarse grid. Computing the GMsFEM solution involves calculating the residual and the Jacobian on a fine grid. As such, we use local and global empirical interpolation concepts to circumvent performing these computations on the fine grid. The resulting reduced-order approach significantly reduces the flow problem size while accurately capturing the behavior of fully-resolved solutions. We consider several numerical examples of nonlinear multiscale partial differential equations that are numerically integrated using fully-implicit time marching schemes to demonstrate the capability of the proposed model reduction approach to speed up simulations of nonlinear flows in high-contrast porous media.

  5. Endogenous molecular network reveals two mechanisms of heterogeneity within gastric cancer

    Science.gov (United States)

    Li, Site; Zhu, Xiaomei; Liu, Bingya; Wang, Gaowei; Ao, Ping

    2015-01-01

    Intratumor heterogeneity is a common phenomenon and impedes cancer therapy and research. Gastric cancer (GC) cells have generally been classified into two heterogeneous cellular phenotypes, the gastric and intestinal types, yet the mechanisms of maintaining two phenotypes and controlling phenotypic transition are largely unknown. A qualitative systematic framework, the endogenous molecular network hypothesis, has recently been proposed to understand cancer genesis and progression. Here, a minimal network corresponding to such framework was found for GC and was quantified via a stochastic nonlinear dynamical system. We then further extended the framework to address the important question of intratumor heterogeneity quantitatively. The working network characterized main known features of normal gastric epithelial and GC cell phenotypes. Our results demonstrated that four positive feedback loops in the network are critical for GC cell phenotypes. Moreover, two mechanisms that contribute to GC cell heterogeneity were identified: particular positive feedback loops are responsible for the maintenance of intestinal and gastric phenotypes; GC cell progression routes that were revealed by the dynamical behaviors of individual key components are heterogeneous. In this work, we constructed an endogenous molecular network of GC that can be expanded in the future and would broaden the known mechanisms of intratumor heterogeneity. PMID:25962957

  6. The Effect of Velocity Correlation on the Spatial Evolution of Breakthrough Curves in Heterogeneous Media

    Science.gov (United States)

    Massoudieh, A.; Dentz, M.; Le Borgne, T.

    2017-12-01

    In heterogeneous media, the velocity distribution and the spatial correlation structure of velocity for solute particles determine the breakthrough curves and how they evolve as one moves away from the solute source. The ability to predict such evolution can help relating the spatio-statistical hydraulic properties of the media to the transport behavior and travel time distributions. While commonly used non-local transport models such as anomalous dispersion and classical continuous time random walk (CTRW) can reproduce breakthrough curve successfully by adjusting the model parameter values, they lack the ability to relate model parameters to the spatio-statistical properties of the media. This in turns limits the transferability of these models. In the research to be presented, we express concentration or flux of solutes as a distribution over their velocity. We then derive an integrodifferential equation that governs the evolution of the particle distribution over velocity at given times and locations for a particle ensemble, based on a presumed velocity correlation structure and an ergodic cross-sectional velocity distribution. This way, the spatial evolution of breakthrough curves away from the source is predicted based on cross-sectional velocity distribution and the connectivity, which is expressed by the velocity transition probability density. The transition probability is specified via a copula function that can help construct a joint distribution with a given correlation and given marginal velocities. Using this approach, we analyze the breakthrough curves depending on the velocity distribution and correlation properties. The model shows how the solute transport behavior evolves from ballistic transport at small spatial scales to Fickian dispersion at large length scales relative to the velocity correlation length.

  7. Heterogeneity and Scaling in Geologic Media: Applications to Transport in the Vadose and Saturated Zones

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Stephen R.

    2003-06-01

    Heterogeneity and Scaling in Geologic Media: Applications to Transport in the Vadose and Saturated Zones Stephen Brown, Gregory Boitnott, and Martin Smith New England Research In rocks and soils, the bulk geophysical and transport properties of the matrix and of fracture systems are determined by the juxtaposition of geometric features at many length scales. For sedimentary materials the length scales are: the pore scale (irregularities in grain surface roughness and cementation), the scale of grain packing faults (and the resulting correlated porosity structures), the scale dominated by sorting or winnowing due to depositional processes, and the scale of geomorphology at the time of deposition. We are studying the heterogeneity and anisotropy in geometry, permeability, and geophysical response from the pore (microscopic), laboratory (mesoscopic), and backyard field (macroscopic) scales. In turn these data are being described and synthesized for development of mathematical models. Eventually, we will perform parameter studies to explore these models in the context of transport in the vadose and saturated zones. We have developed a multi-probe physical properties scanner which allows for the mapping of geophysical properties on a slabbed sample or core. This device allows for detailed study of heterogeneity at those length scales most difficult to quantify using standard field and laboratory practices. The measurement head consists of a variety of probes designed to make local measurements of various properties, including: gas permeability, acoustic velocities (compressional and shear), complex electrical impedance (4 electrode, wide frequency coverage), and ultrasonic reflection (ultrasonic impedance and permeability). We can thus routinely generate detailed geophysical maps of a particular sample. With the exception of the acoustic velocity, we are testing and modifying these probes as necessary for use on soil samples. As a baseline study we have been

  8. Molecular Heterogeneity in Primary Breast Carcinomas and Axillary Lymph Node Metastases Assessed by Genomic Fingerprinting Analysis

    Science.gov (United States)

    Ellsworth, Rachel E; Toro, Allyson L; Blackburn, Heather L; Decewicz, Alisha; Deyarmin, Brenda; Mamula, Kimberly A; Costantino, Nicholas S; Hooke, Jeffrey A; Shriver, Craig D; Ellsworth, Darrell L

    2015-01-01

    Molecular heterogeneity within primary breast carcinomas and among axillary lymph node (LN) metastases may impact diagnosis and confound treatment. In this study, we used short tandem repeated sequences to assess genomic heterogeneity and to determine hereditary relationships among primary tumor areas and regional metastases from 30 breast cancer patients. We found that primary carcinomas were genetically heterogeneous and sampling multiple areas was necessary to adequately assess genomic variability. LN metastases appeared to originate at different time periods during disease progression from different sites of the primary tumor and the extent of genomic divergence among regional metastases was associated with a less favorable patient outcome (P = 0.009). In conclusion, metastasis is a complex process influenced by primary tumor heterogeneity and variability in the timing of dissemination. Genomic variation in primary breast tumors and regional metastases may negatively impact clinical diagnostics and contribute to therapeutic resistance. PMID:26279627

  9. Molecular Heterogeneity in Primary Breast Carcinomas and Axillary Lymph Node Metastases Assessed by Genomic Fingerprinting Analysis

    Directory of Open Access Journals (Sweden)

    Rachel E. Ellsworth

    2015-01-01

    Full Text Available Molecular heterogeneity within primary breast carcinomas and among axillary lymph node (LN metastases may impact diagnosis and confound treatment. In this study, we used short tandem repeated sequences to assess genomic heterogeneity and to determine hereditary relationships among primary tumor areas and regional metastases from 30 breast cancer patients. We found that primary carcinomas were genetically heterogeneous and sampling multiple areas was necessary to adequately assess genomic variability. LN metastases appeared to originate at different time periods during disease progression from different sites of the primary tumor and the extent of genomic divergence among regional metastases was associated with a less favorable patient outcome ( P = 0.009. In conclusion, metastasis is a complex process influenced by primary tumor heterogeneity and variability in the timing of dissemination. Genomic variation in primary breast tumors and regional metastases may negatively impact clinical diagnostics and contribute to therapeutic resistance.

  10. Heterogeneous chemical kinetics by modulated molecular beam mass spectrometry: limitations of technique

    International Nuclear Information System (INIS)

    Olander, D.R.

    1977-01-01

    The advantages and limitations of modulated molecular beam, mass spectrometry as applied to the study of heterogeneous chemical kinetics are reviewed. The process of deducing a model of the surface reaction from experimental data is illustrated by analysis of the hydrogen reduction of uranium dioxide

  11. Tumor Heterogeneity: Mechanisms and Bases for a Reliable Application of Molecular Marker Design

    Science.gov (United States)

    Diaz-Cano, Salvador J.

    2012-01-01

    Tumor heterogeneity is a confusing finding in the assessment of neoplasms, potentially resulting in inaccurate diagnostic, prognostic and predictive tests. This tumor heterogeneity is not always a random and unpredictable phenomenon, whose knowledge helps designing better tests. The biologic reasons for this intratumoral heterogeneity would then be important to understand both the natural history of neoplasms and the selection of test samples for reliable analysis. The main factors contributing to intratumoral heterogeneity inducing gene abnormalities or modifying its expression include: the gradient ischemic level within neoplasms, the action of tumor microenvironment (bidirectional interaction between tumor cells and stroma), mechanisms of intercellular transference of genetic information (exosomes), and differential mechanisms of sequence-independent modifications of genetic material and proteins. The intratumoral heterogeneity is at the origin of tumor progression and it is also the byproduct of the selection process during progression. Any analysis of heterogeneity mechanisms must be integrated within the process of segregation of genetic changes in tumor cells during the clonal expansion and progression of neoplasms. The evaluation of these mechanisms must also consider the redundancy and pleiotropism of molecular pathways, for which appropriate surrogate markers would support the presence or not of heterogeneous genetics and the main mechanisms responsible. This knowledge would constitute a solid scientific background for future therapeutic planning. PMID:22408433

  12. Tumor Heterogeneity: Mechanisms and Bases for a Reliable Application of Molecular Marker Design

    Directory of Open Access Journals (Sweden)

    Salvador J. Diaz-Cano

    2012-02-01

    Full Text Available Tumor heterogeneity is a confusing finding in the assessment of neoplasms, potentially resulting in inaccurate diagnostic, prognostic and predictive tests. This tumor heterogeneity is not always a random and unpredictable phenomenon, whose knowledge helps designing better tests. The biologic reasons for this intratumoral heterogeneity would then be important to understand both the natural history of neoplasms and the selection of test samples for reliable analysis. The main factors contributing to intratumoral heterogeneity inducing gene abnormalities or modifying its expression include: the gradient ischemic level within neoplasms, the action of tumor microenvironment (bidirectional interaction between tumor cells and stroma, mechanisms of intercellular transference of genetic information (exosomes, and differential mechanisms of sequence-independent modifications of genetic material and proteins. The intratumoral heterogeneity is at the origin of tumor progression and it is also the byproduct of the selection process during progression. Any analysis of heterogeneity mechanisms must be integrated within the process of segregation of genetic changes in tumor cells during the clonal expansion and progression of neoplasms. The evaluation of these mechanisms must also consider the redundancy and pleiotropism of molecular pathways, for which appropriate surrogate markers would support the presence or not of heterogeneous genetics and the main mechanisms responsible. This knowledge would constitute a solid scientific background for future therapeutic planning.

  13. Finite-fault source inversion using adjoint methods in 3D heterogeneous media

    Science.gov (United States)

    Somala, Surendra Nadh; Ampuero, Jean-Paul; Lapusta, Nadia

    2018-04-01

    , homogeneous velocity model. We find that, for velocity uncertainties that have standard deviation and correlation length typical of available 3D crustal models, the inverted sources can be severely contaminated by spurious features even if the station density is high. When data from thousand or more receivers is used in source inversions in 3D heterogeneous media, the computational cost of the method proposed in this work is at least two orders of magnitude lower than source inversion based on pre-computed Green's functions.

  14. A note on variational multiscale methods for high-contrast heterogeneous porous media flows with rough source terms

    KAUST Repository

    Calo, Victor M.

    2011-09-01

    In this short note, we discuss variational multiscale methods for solving porous media flows in high-contrast heterogeneous media with rough source terms. Our objective is to separate, as much as possible, subgrid effects induced by the media properties from those due to heterogeneous source terms. For this reason, enriched coarse spaces designed for high-contrast multiscale problems are used to represent the effects of heterogeneities of the media. Furthermore, rough source terms are captured via auxiliary correction equations that appear in the formulation of variational multiscale methods [23]. These auxiliary equations are localized and one can use additive or multiplicative constructions for the subgrid corrections as discussed in the current paper. Our preliminary numerical results show that one can capture the effects due to both spatial heterogeneities in the coefficients (such as permeability field) and source terms (e.g., due to singular well terms) in one iteration. We test the cases for both smooth source terms and rough source terms and show that with the multiplicative correction, the numerical approximations are more accurate compared to the additive correction. © 2010 Elsevier Ltd.

  15. First-principles modeling of electromagnetic scattering by discrete and discretely heterogeneous random media

    International Nuclear Information System (INIS)

    Mishchenko, Michael I.; Dlugach, Janna M.; Yurkin, Maxim A.; Bi, Lei; Cairns, Brian; Liu, Li; Panetta, R. Lee; Travis, Larry D.; Yang, Ping; Zakharova, Nadezhda T.

    2016-01-01

    A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell’s equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell–Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell–Lorentz equations, we trace the development

  16. First-principles modeling of electromagnetic scattering by discrete and discretely heterogeneous random media

    Science.gov (United States)

    Mishchenko, Michael I.; Dlugach, Janna M.; Yurkin, Maxim A.; Bi, Lei; Cairns, Brian; Liu, Li; Panetta, R. Lee; Travis, Larry D.; Yang, Ping; Zakharova, Nadezhda T.

    2018-01-01

    A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell’s equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell–Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell–Lorentz equations, we trace the development

  17. First-principles modeling of electromagnetic scattering by discrete and discretely heterogeneous random media

    Energy Technology Data Exchange (ETDEWEB)

    Mishchenko, Michael I., E-mail: michael.i.mishchenko@nasa.gov [NASA Goddard Institute for Space Studies, 2880 Broadway, New York, NY 10025 (United States); Dlugach, Janna M. [Main Astronomical Observatory of the National Academy of Sciences of Ukraine, 27 Zabolotny Str., 03680, Kyiv (Ukraine); Yurkin, Maxim A. [Voevodsky Institute of Chemical Kinetics and Combustion, SB RAS, Institutskaya str. 3, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, Pirogova 2, 630090 Novosibirsk (Russian Federation); Bi, Lei [Department of Atmospheric Sciences, Texas A& M University, College Station, TX 77843 (United States); Cairns, Brian [NASA Goddard Institute for Space Studies, 2880 Broadway, New York, NY 10025 (United States); Liu, Li [NASA Goddard Institute for Space Studies, 2880 Broadway, New York, NY 10025 (United States); Columbia University, 2880 Broadway, New York, NY 10025 (United States); Panetta, R. Lee [Department of Atmospheric Sciences, Texas A& M University, College Station, TX 77843 (United States); Travis, Larry D. [NASA Goddard Institute for Space Studies, 2880 Broadway, New York, NY 10025 (United States); Yang, Ping [Department of Atmospheric Sciences, Texas A& M University, College Station, TX 77843 (United States); Zakharova, Nadezhda T. [Trinnovim LLC, 2880 Broadway, New York, NY 10025 (United States)

    2016-05-16

    A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell’s equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell–Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell–Lorentz equations, we trace the development

  18. First-Principles Modeling Of Electromagnetic Scattering By Discrete and Discretely Heterogeneous Random Media

    Science.gov (United States)

    Mishchenko, Michael I.; Dlugach, Janna M.; Yurkin, Maxim A.; Bi, Lei; Cairns, Brian; Liu, Li; Panetta, R. Lee; Travis, Larry D.; Yang, Ping; Zakharova, Nadezhda T.

    2016-01-01

    A discrete random medium is an object in the form of a finite volume of a vacuum or a homogeneous material medium filled with quasi-randomly and quasi-uniformly distributed discrete macroscopic impurities called small particles. Such objects are ubiquitous in natural and artificial environments. They are often characterized by analyzing theoretically the results of laboratory, in situ, or remote-sensing measurements of the scattering of light and other electromagnetic radiation. Electromagnetic scattering and absorption by particles can also affect the energy budget of a discrete random medium and hence various ambient physical and chemical processes. In either case electromagnetic scattering must be modeled in terms of appropriate optical observables, i.e., quadratic or bilinear forms in the field that quantify the reading of a relevant optical instrument or the electromagnetic energy budget. It is generally believed that time-harmonic Maxwell's equations can accurately describe elastic electromagnetic scattering by macroscopic particulate media that change in time much more slowly than the incident electromagnetic field. However, direct solutions of these equations for discrete random media had been impracticable until quite recently. This has led to a widespread use of various phenomenological approaches in situations when their very applicability can be questioned. Recently, however, a new branch of physical optics has emerged wherein electromagnetic scattering by discrete and discretely heterogeneous random media is modeled directly by using analytical or numerically exact computer solutions of the Maxwell equations. Therefore, the main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell- Lorentz electromagnetics and discuss its immediate analytical and numerical consequences. Starting from the microscopic Maxwell-Lorentz equations, we trace the development of

  19. Molecular Active Sites in Heterogeneous Ir-La/C-Catalyzed Carbonylation of Methanol to Acetates.

    Science.gov (United States)

    Kwak, Ja Hun; Dagle, Robert; Tustin, Gerald C; Zoeller, Joseph R; Allard, Lawrence F; Wang, Yong

    2014-02-06

    We report that when Ir and La halides are deposited on carbon, exposure to CO spontaneously generates a discrete molecular heterobimetallic structure, containing an Ir-La covalent bond that acts as a highly active, selective, and stable heterogeneous catalyst for the carbonylation of methanol to produce acetic acid. This catalyst exhibits a very high productivity of ∼1.5 mol acetyl/mol Ir·s with >99% selectivity to acetyl (acetic acid and methyl acetate) without detectable loss in activity or selectivity for more than 1 month of continuous operation. The enhanced activity can be mechanistically rationalized by the presence of La within the ligand sphere of the discrete molecular Ir-La heterobimetallic structure, which acts as a Lewis acid to accelerate the normally rate-limiting CO insertion in Ir-catalyzed carbonylation. Similar approaches may provide opportunities for attaining molecular (single site) behavior similar to homogeneous catalysis on heterogeneous surfaces for other industrial applications.

  20. Upscaling of Large-Scale Transport in Spatially Heterogeneous Porous Media Using Wavelet Transformation

    Science.gov (United States)

    Moslehi, M.; de Barros, F.; Ebrahimi, F.; Sahimi, M.

    2015-12-01

    Modeling flow and solute transport in large-scale heterogeneous porous media involves substantial computational burdens. A common approach to alleviate this complexity is to utilize upscaling methods. These processes generate upscaled models with less complexity while attempting to preserve the hydrogeological properties comparable to the original fine-scale model. We use Wavelet Transformations (WT) of the spatial distribution of aquifer's property to upscale the hydrogeological models and consequently transport processes. In particular, we apply the technique to a porous formation with broadly distributed and correlated transmissivity to verify the performance of the WT. First, transmissivity fields are coarsened using WT in such a way that the high transmissivity zones, in which more important information is embedded, mostly remain the same, while the low transmissivity zones are averaged out since they contain less information about the hydrogeological formation. Next, flow and non-reactive transport are simulated in both fine-scale and upscaled models to predict both the concentration breakthrough curves at a control location and the large-scale spreading of the plume around its centroid. The results reveal that the WT of the fields generates non-uniform grids with an average of 2.1% of the number of grid blocks in the original fine-scale models, which eventually leads to a significant reduction in the computational costs. We show that the upscaled model obtained through the WT reconstructs the concentration breakthrough curves and the spreading of the plume at different times accurately. Furthermore, the impacts of the Hurst coefficient, size of the flow domain and the orders of magnitude difference in transmissivity values on the results have been investigated. It is observed that as the heterogeneity and the size of the domain increase, better agreement between the results of fine-scale and upscaled models can be achieved. Having this framework at hand aids

  1. The use of molecular imaging combined with genomic techniques to understand the heterogeneity in cancer metastasis

    Science.gov (United States)

    Chowdhury, R; Ganeshan, B; Irshad, S; Lawler, K; Eisenblätter, M; Milewicz, H; Rodriguez-Justo, M; Miles, K; Ellis, P; Groves, A; Punwani, S

    2014-01-01

    Tumour heterogeneity has, in recent times, come to play a vital role in how we understand and treat cancers; however, the clinical translation of this has lagged behind advances in research. Although significant advancements in oncological management have been made, personalized care remains an elusive goal. Inter- and intratumour heterogeneity, particularly in the clinical setting, has been difficult to quantify and therefore to treat. The histological quantification of heterogeneity of tumours can be a logistical and clinical challenge. The ability to examine not just the whole tumour but also all the molecular variations of metastatic disease in a patient is obviously difficult with current histological techniques. Advances in imaging techniques and novel applications, alongside our understanding of tumour heterogeneity, have opened up a plethora of non-invasive biomarker potential to examine tumours, their heterogeneity and the clinical translation. This review will focus on how various imaging methods that allow for quantification of metastatic tumour heterogeneity, along with the potential of developing imaging, integrated with other in vitro diagnostic approaches such as genomics and exosome analyses, have the potential role as a non-invasive biomarker for guiding the treatment algorithm. PMID:24597512

  2. The Effect of Wettability Heterogeneity on Relative Permeability of Two-Phase Flow in Porous Media: A Lattice Boltzmann Study

    Science.gov (United States)

    Zhao, Jianlin; Kang, Qinjun; Yao, Jun; Viswanathan, Hari; Pawar, Rajesh; Zhang, Lei; Sun, Hai

    2018-02-01

    Relative permeability is a critical parameter characterizing multiphase flow in porous media and it is strongly dependent on the wettability. In many situations, the porous media are nonuniformly wet. To investigate the effect of wettability heterogeneity on relative permeability of two-phase flow in porous media, a multi-relaxation-time color-gradient lattice Boltzmann model is adopted to simulate oil/water two-phase flow in porous media with different oil-wet solid fractions. For the water phase, when the water saturation is high, the relative permeability of water increases with the increase of oil-wet solid fraction under a constant water saturation. However, as the water saturation decreases to an intermediate value (about 0.4-0.7), the relative permeability of water in fractionally wet porous media could be lower than that in purely water-wet porous media, meaning additional flow resistance exists in the fractionally wet porous media. For the oil phase, similar phenomenon is observed. This phenomenon is mainly caused by the wettability-related microscale fluid distribution. According to both our simulation results and theoretical analysis, it is found that the relative permeability of two-phase flow in porous media is strongly related to three parameters: the fluid saturation, the specific interfacial length of fluid, and the fluid tortuosity in the flow direction. The relationship between the relative permeability and these parameters under different capillary numbers is explored in this paper.

  3. Upscaled Lattice Boltzmann Method for Simulations of Flows in Heterogeneous Porous Media

    Directory of Open Access Journals (Sweden)

    Jun Li

    2017-01-01

    Full Text Available An upscaled Lattice Boltzmann Method (LBM for flow simulations in heterogeneous porous media at the Darcy scale is proposed in this paper. In the Darcy-scale simulations, the Shan-Chen force model is used to simplify the algorithm. The proposed upscaled LBM uses coarser grids to represent the average effects of the fine-grid simulations. In the upscaled LBM, each coarse grid represents a subdomain of the fine-grid discretization and the effective permeability with the reduced-order models is proposed as we coarsen the grid. The effective permeability is computed using solutions of local problems (e.g., by performing local LBM simulations on the fine grids using the original permeability distribution and used on the coarse grids in the upscaled simulations. The upscaled LBM that can reduce the computational cost of existing LBM and transfer the information between different scales is implemented. The results of coarse-grid, reduced-order, simulations agree very well with averaged results obtained using a fine grid.

  4. Anomaly detection in heterogeneous media via saliency analysis of propagating wavefields

    Science.gov (United States)

    Druce, Jeffrey M.; Haupt, Jarvis D.; Gonella, Stefano

    2014-03-01

    This work investigates the problem of anomaly detection by means of an agnostic inference strategy based on the concepts of spatial saliency and data sparsity. Specifically, it addresses the implementation and experimental validation aspects of a salient feature extraction methodology that was recently proposed for laser-based diagnostics and leverages the wavefield spatial reconstruction capability offered by scanning laser vibrometers. The methodology consists of two steps. The first is a spatiotemporal windowing strategy designed to partition the structural domain in small sub-domains and replicate impinging wave conditions at each location. The second is the construction of a low-rank-plus-outlier model of the regional data set using principal component analysis. Regions are labeled salient when their behavior does not belong to a common low-dimensional subspace that successfully describes the typical behavior of the anomaly-free portion of the surrounding medium. The most at­ tractive feature of this method is that it requires virtually no knowledge of the structural and material properties of the medium. This property makes it a powerful diagnostic tool for the inspection of media with pronounced heterogeneity or with unknown or unreliable material property distributions, e.g., as a result of severe material degradation over large portions of their domain.

  5. Complexity reduction of multi-phase flows in heterogeneous porous media

    KAUST Repository

    Ghommem, Mehdi

    2013-01-01

    In this paper, we apply mode decomposition and interpolatory projection methods to speed up simulations of two-phase flows in highly heterogeneous porous media. We propose intrusive and non-intrusive model reduction approaches that enable a significant reduction in the dimension of the flow problem size while capturing the behavior of the fully-resolved solutions. In one approach, we employ the dynamic mode decomposition (DMD) and the discrete empirical interpolation method (DEIM). This approach does not require any modification of the reservoir simulation code but rather postprocesses a set of global snapshots to identify the dynamically-relevant structures associated with the flow behavior. In a second approach, we project the governing equations of the velocity and the pressure fields on the subspace spanned by their proper orthogonal decomposition (POD) modes. Furthermore, we use DEIM to approximate the mobility related term in the global system assembly and then reduce the online computational cost and make it independent of the fine grid. To show the effectiveness and usefulness of the aforementioned approaches, we consider the SPE 10 benchmark permeability field and present a variety of numerical examples of two-phase flow and transport. The proposed model reduction methods can be efficiently used when performing uncertainty quantification or optimization studies and history matching.

  6. Upscaled Lattice Boltzmann Method for Simulations of Flows in Heterogeneous Porous Media

    KAUST Repository

    Li, Jun

    2017-02-16

    An upscaled Lattice Boltzmann Method (LBM) for flow simulations in heterogeneous porous media at the Darcy scale is proposed in this paper. In the Darcy-scale simulations, the Shan-Chen force model is used to simplify the algorithm. The proposed upscaled LBM uses coarser grids to represent the average effects of the fine-grid simulations. In the upscaled LBM, each coarse grid represents a subdomain of the fine-grid discretization and the effective permeability with the reduced-order models is proposed as we coarsen the grid. The effective permeability is computed using solutions of local problems (e.g., by performing local LBM simulations on the fine grids using the original permeability distribution) and used on the coarse grids in the upscaled simulations. The upscaled LBM that can reduce the computational cost of existing LBM and transfer the information between different scales is implemented. The results of coarse-grid, reduced-order, simulations agree very well with averaged results obtained using a fine grid.

  7. Robust Multiscale Iterative Solvers for Nonlinear Flows in Highly Heterogeneous Media

    KAUST Repository

    Efendiev, Y.

    2012-08-01

    In this paper, we study robust iterative solvers for finite element systems resulting in approximation of steady-state Richards\\' equation in porous media with highly heterogeneous conductivity fields. It is known that in such cases the contrast, ratio between the highest and lowest values of the conductivity, can adversely affect the performance of the preconditioners and, consequently, a design of robust preconditioners is important for many practical applications. The proposed iterative solvers consist of two kinds of iterations, outer and inner iterations. Outer iterations are designed to handle nonlinearities by linearizing the equation around the previous solution state. As a result of the linearization, a large-scale linear system needs to be solved. This linear system is solved iteratively (called inner iterations), and since it can have large variations in the coefficients, a robust preconditioner is needed. First, we show that under some assumptions the number of outer iterations is independent of the contrast. Second, based on the recently developed iterative methods, we construct a class of preconditioners that yields convergence rate that is independent of the contrast. Thus, the proposed iterative solvers are optimal with respect to the large variation in the physical parameters. Since the same preconditioner can be reused in every outer iteration, this provides an additional computational savings in the overall solution process. Numerical tests are presented to confirm the theoretical results. © 2012 Global-Science Press.

  8. Crack deflection in brittle media with heterogeneous interfaces and its application in shale fracking

    Science.gov (United States)

    Zeng, Xiaguang; Wei, Yujie

    Driven by the rapid progress in exploiting unconventional energy resources such as shale gas, there is growing interest in hydraulic fracture of brittle yet heterogeneous shales. In particular, how hydraulic cracks interact with natural weak zones in sedimentary rocks to form permeable cracking networks is of significance in engineering practice. Such a process is typically influenced by crack deflection, material anisotropy, crack-surface friction, crustal stresses, and so on. In this work, we extend the He-Hutchinson theory (He and Hutchinson, 1989) to give the closed-form formulae of the strain energy release rate of a hydraulic crack with arbitrary angles with respect to the crustal stress. The critical conditions in which the hydraulic crack deflects into weak interfaces and exhibits a dependence on crack-surface friction and crustal stress anisotropy are given in explicit formulae. We reveal analytically that, with increasing pressure, hydraulic fracture in shales may sequentially undergo friction locking, mode II fracture, and mixed mode fracture. Mode II fracture dominates the hydraulic fracturing process and the impinging angle between the hydraulic crack and the weak interface is the determining factor that accounts for crack deflection; the lower friction coefficient between cracked planes and the greater crustal stress difference favor hydraulic fracturing. In addition to shale fracking, the analytical solution of crack deflection could be used in failure analysis of other brittle media.

  9. Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

    Science.gov (United States)

    Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

    2009-01-01

    Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

  10. XML-based approaches for the integration of heterogeneous bio-molecular data.

    Science.gov (United States)

    Mesiti, Marco; Jiménez-Ruiz, Ernesto; Sanz, Ismael; Berlanga-Llavori, Rafael; Perlasca, Paolo; Valentini, Giorgio; Manset, David

    2009-10-15

    The today's public database infrastructure spans a very large collection of heterogeneous biological data, opening new opportunities for molecular biology, bio-medical and bioinformatics research, but raising also new problems for their integration and computational processing. In this paper we survey the most interesting and novel approaches for the representation, integration and management of different kinds of biological data by exploiting XML and the related recommendations and approaches. Moreover, we present new and interesting cutting edge approaches for the appropriate management of heterogeneous biological data represented through XML. XML has succeeded in the integration of heterogeneous biomolecular information, and has established itself as the syntactic glue for biological data sources. Nevertheless, a large variety of XML-based data formats have been proposed, thus resulting in a difficult effective integration of bioinformatics data schemes. The adoption of a few semantic-rich standard formats is urgent to achieve a seamless integration of the current biological resources.

  11. Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

    Science.gov (United States)

    Usui, Kota; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

    2018-05-01

    Room temperature ionic liquids (RTILs) have been shown to exhibit spatial heterogeneity or structural heterogeneity in the sense that they form hydrophobic and ionic domains. Yet studies of the relationship between this structural heterogeneity and the ˜picosecond motion of the molecular constituents remain limited. In order to obtain insight into the time scales relevant to this structural heterogeneity, we perform molecular dynamics simulations of a series of RTILs. To investigate the relationship between the structures, i.e., the presence of hydrophobic and ionic domains, and the dynamics, we gradually increase the size of the hydrophobic part of the cation from ethylammonium nitrate (EAN), via propylammonium nitrate (PAN), to butylammonium nitrate (BAN). The two ends of the organic cation, namely, the charged Nhead-H group and the hydrophobic Ctail-H group, exhibit rotational dynamics on different time scales, evidencing dynamical heterogeneity. The dynamics of the Nhead-H group is slower because of the strong coulombic interaction with the nitrate counter-ionic anions, while the dynamics of the Ctail-H group is faster because of the weaker van der Waals interaction with the surrounding atoms. In particular, the rotation of the Nhead-H group slows down with increasing cationic chain length, while the rotation of the Ctail-H group shows little dependence on the cationic chain length, manifesting that the dynamical heterogeneity is enhanced with a longer cationic chain. The slowdown of the Nhead-H group with increasing cationic chain length is associated with a lower number of nitrate anions near the Nhead-H group, which presumably results in the increase of the energy barrier for the rotation. The sensitivity of the Nhead-H rotation to the number of surrounding nitrate anions, in conjunction with the varying number of nitrate anions, gives rise to a broad distribution of Nhead-H reorientation times. Our results suggest that the asymmetry of the cations and the

  12. Spectral-element simulation of two-dimensional elastic wave propagation in fully heterogeneous media on a GPU cluster

    Science.gov (United States)

    Rudianto, Indra; Sudarmaji

    2018-04-01

    We present an implementation of the spectral-element method for simulation of two-dimensional elastic wave propagation in fully heterogeneous media. We have incorporated most of realistic geological features in the model, including surface topography, curved layer interfaces, and 2-D wave-speed heterogeneity. To accommodate such complexity, we use an unstructured quadrilateral meshing technique. Simulation was performed on a GPU cluster, which consists of 24 core processors Intel Xeon CPU and 4 NVIDIA Quadro graphics cards using CUDA and MPI implementation. We speed up the computation by a factor of about 5 compared to MPI only, and by a factor of about 40 compared to Serial implementation.

  13. Stem Cell Heterogeneity of Mononucleated Cells from Murine Peripheral Blood: Molecular Analysis

    Directory of Open Access Journals (Sweden)

    Muhammad Dain Yazid

    2011-01-01

    Full Text Available The main purpose of this paper was to determine the heterogeneity of primary isolated mononucleated cells that originated from the peripheral blood system by observing molecular markers. The isolated cells were cultured in complete medium for 4 to 7 days prior to the separation of different cell types, that is, adherent and suspension. Following a total culture time of 14 days, adherent cells activated the Cd105 gene while suspension cells activated the Sca-1 gene. Both progenitor markers, Cbfa-1 and Ostf-1, were inactivated in both suspension and adherent cells after 14-day culture compared to cells cultured 3 days in designated differentiation medium. In conclusion, molecular analyses showed that primary mononucleated cells are heterogeneous, consisting of hematopoietic stem cells (suspension and mesenchymal stem cells (adherent while both cells contained no progenitor cells.

  14. Heterogeneous condensation of ice mantle around silicate core grain in molecular cloud

    International Nuclear Information System (INIS)

    Hasegawa, H.

    1984-01-01

    Interstellar water ice grains are observed in the cold and dense regions such as molecular clouds, HII regions and protostellar objects. The water ice is formed from gas phase during the cooling stage of cosmic gas with solid grain surfaces of high temperature silicate minerals. It is a question whether the ice is formed through the homogeneous condensation process (as the ice alone) or the heterogeneous one (as the ice around the pre-existing high temperature mineral grains). (author)

  15. Solar fuels generation and molecular systems: is it homogeneous or heterogeneous catalysis?

    Science.gov (United States)

    Artero, Vincent; Fontecave, Marc

    2013-03-21

    Catalysis is a key enabling technology for solar fuel generation. A number of catalytic systems, either molecular/homogeneous or solid/heterogeneous, have been developed during the last few decades for both the reductive and oxidative multi-electron reactions required for fuel production from water or CO(2) as renewable raw materials. While allowing for a fine tuning of the catalytic properties through ligand design, molecular approaches are frequently criticized because of the inherent fragility of the resulting catalysts, when exposed to extreme redox potentials. In a number of cases, it has been clearly established that the true catalytic species is heterogeneous in nature, arising from the transformation of the initial molecular species, which should rather be considered as a pre-catalyst. Whether such a situation is general or not is a matter of debate in the community. In this review, covering water oxidation and reduction catalysts, involving noble and non-noble metal ions, we limit our discussion to the cases in which this issue has been directly and properly addressed as well as those requiring more confirmation. The methodologies proposed for discriminating homogeneous and heterogeneous catalysis are inspired in part by those previously discussed by Finke in the case of homogeneous hydrogenation reaction in organometallic chemistry [J. A. Widegren and R. G. Finke, J. Mol. Catal. A, 2003, 198, 317-341].

  16. User recommendation in healthcare social media by assessing user similarity in heterogeneous network.

    Science.gov (United States)

    Jiang, Ling; Yang, Christopher C

    2017-09-01

    The rapid growth of online health social websites has captured a vast amount of healthcare information and made the information easy to access for health consumers. E-patients often use these social websites for informational and emotional support. However, health consumers could be easily overwhelmed by the overloaded information. Healthcare information searching can be very difficult for consumers, not to mention most of them are not skilled information searcher. In this work, we investigate the approaches for measuring user similarity in online health social websites. By recommending similar users to consumers, we can help them to seek informational and emotional support in a more efficient way. We propose to represent the healthcare social media data as a heterogeneous healthcare information network and introduce the local and global structural approaches for measuring user similarity in a heterogeneous network. We compare the proposed structural approaches with the content-based approach. Experiments were conducted on a dataset collected from a popular online health social website, and the results showed that content-based approach performed better for inactive users, while structural approaches performed better for active users. Moreover, global structural approach outperformed local structural approach for all user groups. In addition, we conducted experiments on local and global structural approaches using different weight schemas for the edges in the network. Leverage performed the best for both local and global approaches. Finally, we integrated different approaches and demonstrated that hybrid method yielded better performance than the individual approach. The results indicate that content-based methods can effectively capture the similarity of inactive users who usually have focused interests, while structural methods can achieve better performance when rich structural information is available. Local structural approach only considers direct connections

  17. Effect of the image resolution on the statistical descriptors of heterogeneous media

    Science.gov (United States)

    Ledesma-Alonso, René; Barbosa, Romeli; Ortegón, Jaime

    2018-02-01

    The characterization and reconstruction of heterogeneous materials, such as porous media and electrode materials, involve the application of image processing methods to data acquired by scanning electron microscopy or other microscopy techniques. Among them, binarization and decimation are critical in order to compute the correlation functions that characterize the microstructure of the above-mentioned materials. In this study, we present a theoretical analysis of the effects of the image-size reduction, due to the progressive and sequential decimation of the original image. Three different decimation procedures (random, bilinear, and bicubic) were implemented and their consequences on the discrete correlation functions (two-point, line-path, and pore-size distribution) and the coarseness (derived from the local volume fraction) are reported and analyzed. The chosen statistical descriptors (correlation functions and coarseness) are typically employed to characterize and reconstruct heterogeneous materials. A normalization for each of the correlation functions has been performed. When the loss of statistical information has not been significant for a decimated image, its normalized correlation function is forecast by the trend of the original image (reference function). In contrast, when the decimated image does not hold statistical evidence of the original one, the normalized correlation function diverts from the reference function. Moreover, the equally weighted sum of the average of the squared difference, between the discrete correlation functions of the decimated images and the reference functions, leads to a definition of an overall error. During the first stages of the gradual decimation, the error remains relatively small and independent of the decimation procedure. Above a threshold defined by the correlation length of the reference function, the error becomes a function of the number of decimation steps. At this stage, some statistical information is lost

  18. Optimization of an algorithm for 3D calculation of radiation dose distribution in heterogeneous media for use in radiotherapy planning

    International Nuclear Information System (INIS)

    Perles, L.A.; Chinellato, C.D.; Rocha, J.R.O.

    2001-01-01

    In this paper has been presented a modification of a algorithm for three-dimensional (3D) radiation dose distribution in heterogeneous media by convolutions. This modification has maintained good accordance between calculated and simulated data in EGS4 code. The results of algorithm have been compared with commercial program PLATO, where have been noticed inconsistency for equivalent density regions in a muscle-lung-muscle interface system

  19. Up scaling two-phase flow in heterogeneous porous media; Mise a l'echelle des ecoulements diphasiques dans les milieux poreux heterogenes

    Energy Technology Data Exchange (ETDEWEB)

    Artus, V.

    2003-11-01

    For two-phase flow in heterogeneous media, the emergence of different flow regimes at large-scale is driven by local interactions between the viscous coupling and the heterogeneity. In particular, when the viscosity ratio is favorable, viscous effects induce a transverse flow that stabilizes the front while flooding. However, most of recent stochastic models neglect the influence of the viscous coupling. We developed a stochastic model for the dynamics of the front, taking the viscous coupling into account. For stable cases, this model relates the statistical properties of the front to the statistical properties of the permeability field. For stable flow in stratified media, we show that the front is stationary by parts in the reservoir. These parts can be identified as large-scale hydrodynamic layers and separately coarsened in the large-scale simulation model. For flows with favorable viscosity ratios in isotropic reservoirs, we show that a stationary front occurs, in a statistical sense. For unfavorable viscosity ratios, the flow is driven by the development of viscous fingering. These different regimes lead to different large-scale saturation profiles that can be matched with a macro-dispersion equation, if the effective convective flux is modified to take into account stabilizing or destabilizing viscous effects. (author)

  20. Generalized Multiscale Finite Element Methods for Wave Propagation in Heterogeneous Media

    KAUST Repository

    Chung, Eric T.

    2014-11-13

    Numerical modeling of wave propagation in heterogeneous media is important in many applications. Due to their complex nature, direct numerical simulations on the fine grid are prohibitively expensive. It is therefore important to develop efficient and accurate methods that allow the use of coarse grids. In this paper, we present a multiscale finite element method for wave propagation on a coarse grid. The proposed method is based on the generalized multiscale finite element method (GMsFEM) (see [Y. Efendiev, J. Galvis, and T. Hou, J. Comput. Phys., 251 (2012), pp. 116--135]). To construct multiscale basis functions, we start with two snapshot spaces in each coarse-grid block, where one represents the degrees of freedom on the boundary and the other represents the degrees of freedom in the interior. We use local spectral problems to identify important modes in each snapshot space. These local spectral problems are different from each other and their formulations are based on the analysis. To the best of knowledge, this is the first time that multiple snapshot spaces and multiple spectral problems are used and necessary for efficient computations. Using the dominant modes from local spectral problems, multiscale basis functions are constructed to represent the solution space locally within each coarse block. These multiscale basis functions are coupled via the symmetric interior penalty discontinuous Galerkin method which provides a block diagonal mass matrix and, consequently, results in fast computations in an explicit time discretization. Our methods\\' stability and spectral convergence are rigorously analyzed. Numerical examples are presented to show our methods\\' performance. We also test oversampling strategies. In particular, we discuss how the modes from different snapshot spaces can affect the proposed methods\\' accuracy.

  1. Online Adaptive Local-Global Model Reduction for Flows in Heterogeneous Porous Media

    KAUST Repository

    Efendiev, Yalchin R.; Gildin, Eduardo; Yang, Yanfang

    2016-01-01

    We propose an online adaptive local-global POD-DEIM model reduction method for flows in heterogeneous porous media. The main idea of the proposed method is to use local online indicators to decide on the global update, which is performed via reduced cost local multiscale basis functions. This unique local-global online combination allows (1) developing local indicators that are used for both local and global updates (2) computing global online modes via local multiscale basis functions. The multiscale basis functions consist of offline and some online local basis functions. The approach used for constructing a global reduced system is based on Proper Orthogonal Decomposition (POD) Galerkin projection. The nonlinearities are approximated by the Discrete Empirical Interpolation Method (DEIM). The online adaption is performed by incorporating new data, which become available at the online stage. Once the criterion for updates is satisfied, we adapt the reduced system online by changing the POD subspace and the DEIM approximation of the nonlinear functions. The main contribution of the paper is that the criterion for adaption and the construction of the global online modes are based on local error indicators and local multiscale basis function which can be cheaply computed. Since the adaption is performed infrequently, the new methodology does not add significant computational overhead associated with when and how to adapt the reduced basis. Our approach is particularly useful for situations where it is desired to solve the reduced system for inputs or controls that result in a solution outside the span of the snapshots generated in the offline stage. Our method also offers an alternative of constructing a robust reduced system even if a potential initial poor choice of snapshots is used. Applications to single-phase and two-phase flow problems demonstrate the efficiency of our method.

  2. Online Adaptive Local-Global Model Reduction for Flows in Heterogeneous Porous Media

    KAUST Repository

    Efendiev, Yalchin R.

    2016-06-07

    We propose an online adaptive local-global POD-DEIM model reduction method for flows in heterogeneous porous media. The main idea of the proposed method is to use local online indicators to decide on the global update, which is performed via reduced cost local multiscale basis functions. This unique local-global online combination allows (1) developing local indicators that are used for both local and global updates (2) computing global online modes via local multiscale basis functions. The multiscale basis functions consist of offline and some online local basis functions. The approach used for constructing a global reduced system is based on Proper Orthogonal Decomposition (POD) Galerkin projection. The nonlinearities are approximated by the Discrete Empirical Interpolation Method (DEIM). The online adaption is performed by incorporating new data, which become available at the online stage. Once the criterion for updates is satisfied, we adapt the reduced system online by changing the POD subspace and the DEIM approximation of the nonlinear functions. The main contribution of the paper is that the criterion for adaption and the construction of the global online modes are based on local error indicators and local multiscale basis function which can be cheaply computed. Since the adaption is performed infrequently, the new methodology does not add significant computational overhead associated with when and how to adapt the reduced basis. Our approach is particularly useful for situations where it is desired to solve the reduced system for inputs or controls that result in a solution outside the span of the snapshots generated in the offline stage. Our method also offers an alternative of constructing a robust reduced system even if a potential initial poor choice of snapshots is used. Applications to single-phase and two-phase flow problems demonstrate the efficiency of our method.

  3. Micro-scale displacement of NAPL by surfactant and microemulsion in heterogeneous porous media

    Science.gov (United States)

    Javanbakht, Gina; Arshadi, Maziar; Qin, Tianzhu; Goual, Lamia

    2017-07-01

    Industrial processes such as remediation of oil-contaminated aquifers and enhanced oil recovery (EOR) often utilize chemical additives to increase the removal of non-aqueous phase liquids (NAPLs) from subsurface formations. Although the majority of crude oils are classified as LNAPLs, they often contain heavy molecules (DNAPLs) such as asphaltenes that tend to adsorb on minerals and alter their wettability. Effective additives are therefore those that can reduce the threshold capillary pressure, thus mobilizing LNAPL inside pore spaces and solubilizing DNAPL from rock surfaces. Nonionic surfactants in brine have often been injected to oil or contaminated aquifer formations in order to enhance NAPL displacement through IFT reduction. Recent studies revealed that surfactant-based microemulsions have a higher tendency to alter the wettability of surfaces, compared to surfactants alone, leading to more effective NAPL removal. However, the impact of these additives on pore-scale displacement mechanisms and multi-phase fluid occupancy in porous media is, to date, still unclear. In this study, x-ray microtomography experiments were performed to investigate the impact of surfactants and microemulsions on the mobilization and solubilization of NAPL in heterogeneous rocks. Saturation profiles indicated that an incremental NAPL removal was attained by addition of microemulsion to brine, compared with surfactant. Residual cluster size distributions revealed that microemulsions could break up large clusters into smaller disconnected ones, improving their mobilization in the rock. In-situ contact angle measurements showed that microemulsions could reverse the wettability of rough contaminated surfaces to a higher extent than surfactants. Unlike surfactant alone, the surfactant-solvent blend in the carrier fluid of microemulsions was able to penetrate rough grain surfaces, particularly those of dolomite cement, and desorb asphaltenes in the form of small-emulsified NAPL droplets

  4. Molecular subtypes of osteosarcoma identified by reducing tumor heterogeneity through an interspecies comparative approach

    Science.gov (United States)

    Scott, Milcah C.; Sarver, Aaron L.; Gavin, Katherine J.; Thayanithy, Venugopal; Getzy, David M.; Newman, Robert A.; Cutter, Gary R.; Lindblad-Toh, Kerstin; Kisseberth, William C.; Hunter, Lawrence E.; Subramanian, Subbaya; Breen, Matthew; Modiano, Jaime F.

    2011-01-01

    The heterogeneous and chaotic nature of osteosarcoma has confounded accurate molecular classification, prognosis, and prediction for this tumor. The occurrence of spontaneous osteosarcoma is largely confined to humans and dogs. While the clinical features are remarkably similar in both species, the organization of dogs into defined breeds provides a more homogeneous genetic background that may increase the likelihood to uncover molecular subtypes for this complex disease. We thus hypothesized that molecular profiles derived from canine osteosarcoma would aid in molecular subclassification of this disease when applied to humans. To test the hypothesis, we performed genome wide gene expression profiling in a cohort of dogs with osteosarcoma, primarily from high-risk breeds. To further reduce inter-sample heterogeneity, we assessed tumor-intrinsic properties through use of an extensive panel of osteosarcoma-derived cell lines. We observed strong differential gene expression that segregated samples into two groups with differential survival probabilities. Groupings were characterized by the inversely correlated expression of genes associated with G2/M transition and DNA damage checkpoint and microenvironment-interaction categories. This signature was preserved in data from whole tumor samples of three independent dog osteosarcoma cohorts, with stratification into the two expected groups. Significantly, this restricted signature partially overlapped a previously defined, predictive signature for soft tissue sarcomas, and it unmasked orthologous molecular subtypes and their corresponding natural histories in five independent data sets from human patients with osteosarcoma. Our results indicate that the narrower genetic diversity of dogs can be utilized to group complex human osteosarcoma into biologically and clinically relevant molecular subtypes. This in turn may enhance prognosis and prediction, and identify relevant therapeutic targets. PMID:21621658

  5. Characterization of Cellular and Molecular Heterogeneity of Bone Marrow Stromal Cells

    DEFF Research Database (Denmark)

    Elsafadi, Mona; Manikandan, Muthurangan; Atteya, Muhammad

    2016-01-01

    and osteoblast differentiation genes which included several homeobox genes: TBX15, HOXA2 and HOXA10, and IGF1, FGFR3, BMP6, MCAM, ITGA10, IGFBP5, and ALP. siRNA-based downregulation of the ALP gene in CL1 impaired osteoblastic and adipocytic differentiation. Our studies demonstrate the existence of molecular......Human bone marrow-derived stromal stem cells (hBMSC) exhibit multiple functions, including differentiation into skeletal cells (progenitor function), hematopoiesis support, and immune regulation (nonprogenitor function). We have previously demonstrated the presence of morphological and functional...... and functional heterogeneity in cultured hBMSC. ALP can be employed to identify osteoblastic and adipocytic progenitor cells in the heterogeneous hBMSC cultures...

  6. A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

    2014-03-11

    We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

  7. On the interpretation of double-packer tests in heterogeneous porous media: Numerical simulations using the stochastic continuum analogue

    International Nuclear Information System (INIS)

    Follin, S.

    1992-12-01

    Flow in fractured crystalline (hard) rocks is of interest in Sweden for assessing the postclosure radiological safety of a deep repository for high-level nuclear waste. For simulation of flow and mass transport in the far field different porous media concepts are often used, whereas discrete fracture/channel network concepts are often used for near-field simulations. Due to lack of data, it is generally necessary to have resort to single-hole double-packer test data for the far-field simulations, i.e., test data on a small scale are regularized in order to fit a comparatively coarser numerical discretization, which is governed by various computational constraints. In the present study the Monte Carlo method is used to investigate the relationship between the transmissivity value interpreted and the corresponding radius of influence in conjunction with single-hole double-packer tests in heterogeneous formations. The numerical flow domain is treated as a two-dimensional heterogeneous porous medium with a spatially varying diffusivity on 3 m scale. The Monte Carlo simulations demonstrate the sensitivity to the correlation range of a spatially varying diffusivity field. In contradiction to what is tacitly assumed in stochastic subsurface hydrology, the results show that the lateral support scale (e.g., the radius of influence) of transmissivity measurements in heterogeneous porous media is a random variable, which is affected by both the hydraulic and statistical characteristics. If these results are general, the traditional methods for scaling-up, assuming a constant lateral scale of support and a multi normal distribution, may lead to an underestimation of the persistence and connectivity of transmissive zones, particularly in highly heterogeneous porous media

  8. Molecular heterogeneous catalysts derived from bipyridine-based organosilica nanotubes for C-H bond activation.

    Science.gov (United States)

    Zhang, Shengbo; Wang, Hua; Li, Mei; Han, Jinyu; Liu, Xiao; Gong, Jinlong

    2017-06-01

    Heterogeneous metal complex catalysts for direct C-H activation with high activity and durability have always been desired for transforming raw materials into feedstock chemicals. This study described the design and synthesis of one-dimensional organosilica nanotubes containing 2,2'-bipyridine (bpy) ligands in the framework (BPy-NT) and their post-synthetic metalation to provide highly active and robust molecular heterogeneous catalysts. By adjusting the ratios of organosilane precursors, very short BPy-NT with ∼50 nm length could be controllably obtained. The post-synthetic metalation of bipyridine-functionalized nanotubes with [IrCp*Cl(μ-Cl)] 2 (Cp* = η 5 -pentamethylcyclopentadienyl) and [Ir(cod)(OMe)] 2 (cod = 1,5-cyclooctadiene) afforded solid catalysts, IrCp*-BPy-NT and Ir(cod)-BPy-NT, which were utilized for C-H oxidation of heterocycles and cycloalkanes as well as C-H borylation of arenes. The cut-short nanotube catalysts displayed enhanced activities and durability as compared to the analogous homogeneous catalysts and other conventional heterogeneous catalysts, benefiting from the isolated active sites as well as the fast transport of substrates and products. After the reactions, a detailed characterization of Ir-immobilized BPy-NT via TEM, SEM, nitrogen adsorption, UV/vis, XPS, and 13 C CP MAS NMR indicated the molecular nature of the active species as well as stable structures of nanotube scaffolds. This study demonstrates the potential of BPy-NT with a short length as an integration platform for the construction of efficient heterogeneous catalytic systems for organic transformations.

  9. Structural Variation of Chondroitin Sulfate Chains Contributes to the Molecular Heterogeneity of Perineuronal Nets

    Directory of Open Access Journals (Sweden)

    Shinji Miyata

    2018-02-01

    Full Text Available Aggrecan, a chondroitin sulfate (CS proteoglycan, forms lattice-like extracellular matrix structures called perineuronal nets (PNNs. Neocortical PNNs primarily ensheath parvalbumin-expressing inhibitory neurons (parvalbumin, PV cells late in brain development. Emerging evidence indicates that PNNs promote the maturation of PV cells by enhancing the incorporation of homeobox protein Otx2 and regulating experience-dependent neural plasticity. Wisteria floribunda agglutinin (WFA, an N-acetylgalactosamine-specific plant lectin, binds to the CS chains of aggrecan and has been widely used to visualize PNNs. Although PNNs show substantial molecular heterogeneity, the importance of this heterogeneity in neural plasticity remains unknown. Here, in addition to WFA lectin, we used the two monoclonal antibodies Cat315 and Cat316, both of which recognize the glycan structures of aggrecan, to investigate the molecular heterogeneity of PNNs. WFA detected the highest number of PNNs in all cortical layers, whereas Cat315 and Cat316 labeled only a subset of PNNs. WFA+, Cat315+, and Cat316+ PNNs showed different laminar distributions in the adult visual cortex. WFA, Cat315 and Cat316 detected distinct, but partially overlapping, populations of PNNs. Based on the reactivities of these probes, we categorized PNNs into four groups. We found that two subpopulation of PNNs, one with higher and one with lower WFA-staining are differentially labeled by Cat316 and Cat315, respectively. CS chains recognized by Cat316 were diminished in mice deficient in an enzyme involved in the initiation of CS-biosynthesis. Furthermore, WFA+ and Cat316+ aggrecan were spatially segregated and formed microdomains in a single PNN. Otx2 co-localized with Cat316+ but not with WFA+ aggrecan in PNNs. Our results suggest that the heterogeneity of PNNs around PV cells may affect the functional maturation of these cells.

  10. Surgical Pathology of Gastrointestinal Stromal Tumors: Practical Implications of Morphologic and Molecular Heterogeneity for Precision Medicine.

    Science.gov (United States)

    Charville, Gregory W; Longacre, Teri A

    2017-11-01

    Gastrointestinal stromal tumor (GIST), the most common mesenchymal neoplasm of the gastrointestinal tract, exhibits diverse histologic and clinical manifestations. With its putative origin in the gastrointestinal pacemaker cell of Cajal, GIST can arise in association with any portion of the tubular gastrointestinal tract. Morphologically, GISTs are classified as spindled or epithelioid, though each of these subtypes encompasses a broad spectrum of microscopic appearances, many of which mimic other histologic entities. Despite this morphologic ambiguity, the diagnosis of GIST is aided in many cases by immunohistochemical detection of KIT (CD117) or DOG1 expression. The natural history of GIST ranges from that of a tumor cured by surgical resection to that of a locally advanced or even widely metastatic, and ultimately fatal, disease. This clinicopathologic heterogeneity is paralleled by an underlying molecular diversity: the majority of GISTs are associated with spontaneous activating mutations in KIT, PDGFRA, or BRAF, while additional subsets are driven by genetic lesions-often inherited-of NF1 or components of the succinate dehydrogenase enzymatic complex. Specific gene mutations correlate with particular anatomic or morphologic characteristics and, in turn, with distinct clinical behaviors. Therefore, prognostication and treatment are increasingly dictated not only by morphologic clues, but also by accompanying molecular genetic features. In this review, we provide a comprehensive description of the heterogenous molecular underpinnings of GIST, including implications for the practicing pathologist with regard to morphologic identification, immunohistochemical diagnosis, and clinical management.

  11. Numerical Simulation of Natural Convection in Heterogeneous Porous media for CO2 Geological Storage

    NARCIS (Netherlands)

    Ranganathan, P.; Farajzadeh, R.; Bruining, J.; Zitha, P.L.J.

    2012-01-01

    We report a modeling and numerical simulation study of density-driven natural convection during geological CO2 storage in heterogeneous formations. We consider an aquifer or depleted oilfield overlain by gaseous CO2, where the water density increases due to CO2 dissolution. The heterogeneity of the

  12. Heterogeneity of O blood group in India: Peeping through the window of molecular biology.

    Science.gov (United States)

    Gogri, Harita; Ray, Sabita; Agrawal, Snehal; Aruna, S; Ghosh, Kanjaksha; Gorakshakar, Ajit

    2018-01-01

    Molecular genotyping of ABO blood group system has identified more than 60 "O" group alleles based on the single-nucleotide polymorphisms present in the ABO gene. Heterogeneity of O group alleles has been observed in various countries from South America, Europe, Middle East, and Asia. India is a vast country with more than 1300 million population which is divided into various ethnic and tribal groups. However, very little is known about the heterogeneity of O alleles in Indians. A total of 116 O group individuals from the mixed population of Mumbai, India, were enrolled in the present study. DNA was extracted using the standard phenol-chloroform method. The exons 6 and 7 of the ABO gene were genotyped by polymerase chain reaction-single-strand conformation polymorphism and/or DNA sequencing. The genotyping results were compared with our earlier findings. Overall, ten different genotypes were identified. Three rare alleles, namely, O05, O11, and O26 were seen in the mixed group category. These results suggest that there is an internal heterogeneity in the mixed group while Dhodias and Parsis, the groups which were screened earlier, seem to be more homogenous groups. An important piece of information emerges out from this study, that is, O01O02 genotype is expressing some selective force in population groups screened in India as well as many other groups worldwide. In the future, molecular genotyping of the ABO blood group system among different ethnic and tribal Indian groups would help in generating data to fill up the gaps in the molecular ABO map of the world.

  13. Reactive solute transport in physically and chemically heterogeneous porous media with multimodal reactive mineral facies: the Lagrangian approach.

    Science.gov (United States)

    Soltanian, Mohamad Reza; Ritzi, Robert W; Dai, Zhenxue; Huang, Chao Cheng

    2015-03-01

    Physical and chemical heterogeneities have a large impact on reactive transport in porous media. Examples of heterogeneous attributes affecting reactive mass transport are the hydraulic conductivity (K), and the equilibrium sorption distribution coefficient (Kd). This paper uses the Deng et al. (2013) conceptual model for multimodal reactive mineral facies and a Lagrangian-based stochastic theory in order to analyze the reactive solute dispersion in three-dimensional anisotropic heterogeneous porous media with hierarchical organization of reactive minerals. An example based on real field data is used to illustrate the time evolution trends of reactive solute dispersion. The results show that the correlation between the hydraulic conductivity and the equilibrium sorption distribution coefficient does have a significant effect on reactive solute dispersion. The anisotropy ratio does not have a significant effect on reactive solute dispersion. Furthermore, through a sensitivity analysis we investigate the impact of changing the mean, variance, and integral scale of K and Kd on reactive solute dispersion. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. The use of laboratory experiments for the study of conservative solute transport in heterogeneous porous media

    Science.gov (United States)

    Silliman, S. E.; Zheng, L.; Conwell, P.

    Laboratory experiments on heterogeneous porous media (otherwise known as intermediate scale experiments, or ISEs) have been increasingly relied upon by hydrogeologists for the study of saturated and unsaturated groundwater systems. Among the many ongoing applications of ISEs is the study of fluid flow and the transport of conservative solutes in correlated permeability fields. Recent advances in ISE design have provided the capability of creating correlated permeability fields in the laboratory. This capability is important in the application of ISEs for the assessment of recent stochastic theories. In addition, pressure-transducer technology and visualization methods have provided the potential for ISEs to be used in characterizing the spatial distributions of both hydraulic head and local water velocity within correlated permeability fields. Finally, various methods are available for characterizing temporal variations in the spatial distribution (and, thereby, the spatial moments) of solute concentrations within ISEs. It is concluded, therefore, that recent developments in experimental techniques have provided an opportunity to use ISEs as important tools in the continuing study of fluid flow and the transport of conservative solutes in heterogeneous, saturated porous media. Résumé Les hydrogéologues se sont progressivement appuyés sur des expériences de laboratoire sur des milieux poreux hétérogènes (connus aussi par l'expression "Expériences àéchelle intermédiaire", ISE) pour étudier les zones saturées et non saturées des aquifères. Parmi les nombreuses applications en cours des ISE, il faut noter l'étude de l'écoulement de fluide et le transport de solutés conservatifs dans des champs aux perméabilités corrélées. Les récents progrès du protocole des ISE ont donné la possibilité de créer des champs de perméabilités corrélées au laboratoire. Cette possibilité est importante dans l'application des ISE pour l'évaluation des th

  15. An accurate discontinuous Galerkin method for solving point-source Eikonal equation in 2-D heterogeneous anisotropic media

    Science.gov (United States)

    Le Bouteiller, P.; Benjemaa, M.; Métivier, L.; Virieux, J.

    2018-03-01

    Accurate numerical computation of wave traveltimes in heterogeneous media is of major interest for a large range of applications in seismics, such as phase identification, data windowing, traveltime tomography and seismic imaging. A high level of precision is needed for traveltimes and their derivatives in applications which require quantities such as amplitude or take-off angle. Even more challenging is the anisotropic case, where the general Eikonal equation is a quartic in the derivatives of traveltimes. Despite their efficiency on Cartesian meshes, finite-difference solvers are inappropriate when dealing with unstructured meshes and irregular topographies. Moreover, reaching high orders of accuracy generally requires wide stencils and high additional computational load. To go beyond these limitations, we propose a discontinuous-finite-element-based strategy which has the following advantages: (1) the Hamiltonian formalism is general enough for handling the full anisotropic Eikonal equations; (2) the scheme is suitable for any desired high-order formulation or mixing of orders (p-adaptivity); (3) the solver is explicit whatever Hamiltonian is used (no need to find the roots of the quartic); (4) the use of unstructured meshes provides the flexibility for handling complex boundary geometries such as topographies (h-adaptivity) and radiation boundary conditions for mimicking an infinite medium. The point-source factorization principles are extended to this discontinuous Galerkin formulation. Extensive tests in smooth analytical media demonstrate the high accuracy of the method. Simulations in strongly heterogeneous media illustrate the solver robustness to realistic Earth-sciences-oriented applications.

  16. Heterogeneity of O blood group in India: Peeping through the window of molecular biology

    Directory of Open Access Journals (Sweden)

    Harita Gogri

    2018-01-01

    Results And Discussion: Overall, ten different genotypes were identified. Three rare alleles, namely, O05, O11, and O26 were seen in the mixed group category. These results suggest that there is an internal heterogeneity in the mixed group while Dhodias and Parsis, the groups which were screened earlier, seem to be more homogenous groups. An important piece of information emerges out from this study, that is, O01O02 genotype is expressing some selective force in population groups screened in India as well as many other groups worldwide. Conclusion: In the future, molecular genotyping of the ABO blood group system among different ethnic and tribal Indian groups would help in generating data to fill up the gaps in the molecular ABO map of the world.

  17. Multiscale Adapted Time-Splitting Technique for Nonisothermal Two-Phase Flow and Nanoparticles Transport in Heterogenous Porous Media

    KAUST Repository

    El-Amin, Mohamed F.

    2017-05-05

    This paper is devoted to study the problem of nonisothermal two-phase flow with nanoparticles transport in heterogenous porous media, numerically. For this purpose, we introduce a multiscale adapted time-splitting technique to simulate the problem under consideration. The mathematical model consists of equations of pressure, saturation, heat, nanoparticles concentration in the water–phase, deposited nanoparticles concentration on the pore–walls, and entrapped nanoparticles concentration in the pore–throats. We propose a multiscale time splitting IMplicit Pressure Explicit Saturation–IMplicit Temperature Concentration (IMPES-IMTC) scheme to solve the system of governing equations. The time step-size adaptation is achieved by satisfying the stability Courant–Friedrichs–Lewy (CFL<1) condition. Moreover, numerical test of a highly heterogeneous porous medium is provided and the water saturation, the temperature, the nanoparticles concentration, the deposited nanoparticles concentration, and the permeability are presented in graphs.

  18. Synthetic seismograms in laterrally heterogeneous anelastic media: Modal summation for the case of offshore seismic sources (deep-sea trough)

    International Nuclear Information System (INIS)

    Alvarez, Leonardo; Romanelli, Fabio; Panza, Giuliano F.

    2001-12-01

    While waiting for the increment of strong motion data, especially for earthquake prone areas outside the United States and Japan, a very useful approach to perform immediate site specific seismic hazard assessment is the development and use of modelling tools. They are based, on one hand, on the theoretical knowledge of the physics of the seismic source and of wave propagation and, on the other hand, on the exploitation of the relatively rich database, already available, that can be used for the definition of the source and structural models. With these input data we model the ground motion using the mode-coupling approach for sharply varying laterally heterogeneous anelastic media, i.e. computing the coupling coefficients for the modes transmitted and reflected at the vertical interface, between two quarter spaces in welded contact. The formalism can be readily applied to any laterally heterogeneous structure by using a custom series of layered anelastic structures in welded contact at vertical interfaces. The case of seismic wave propagation in smooth varying laterally heterogeneous layered media, is solved with an approximation, equivalent to WKBJ method. The theoretical formulation that combines both WKBJ and the coupling coefficients approaches, is implemented in a computer program package. The computer code we have developed allows us to calculate synthetic seismograms for a wide range of laterally inhomogeneous layered anelastic media. As a case study we use an earthquake which occurred on December 16, 1999 (m b =4.8) beneath the Bartlett sea trough, south of Santiago de Cuba city, that was recorded by an accelerometer (SMA-100) placed in Rio Carpintero (RCC) station, at an epicentral distance of about 30 Km. The path travelled by the waves corresponds to a complex structure from undersea source to inland seismic station. A good fit between the observed transverse component (SH-waves) of acceleration and the corresponding synthetic signal is obtained for a

  19. Implication of molecular vascular smooth muscle cell heterogeneity among arterial beds in arterial calcification.

    Directory of Open Access Journals (Sweden)

    Olivier Espitia

    Full Text Available Vascular calcification is a strong and independent predictive factor for cardiovascular complications and mortality. Our previous work identified important discrepancies in plaque composition and calcification types between carotid and femoral arteries. The objective of this study is to further characterize and understand the heterogeneity in vascular calcification among vascular beds, and to identify molecular mechanisms underlying this process. We established ECLAGEN biocollection that encompasses human atherosclerotic lesions and healthy arteries from different locations (abdominal, thoracic aorta, carotid, femoral, and infrapopliteal arteries for histological, cell isolation, and transcriptomic analysis. Our results show that lesion composition differs between these locations. Femoral arteries are the most calcified arteries overall. They develop denser calcifications (sheet-like, nodule, and are highly susceptible to osteoid metaplasia. These discrepancies may derive from intrinsic differences between SMCs originating from these locations, as microarray analysis showed specific transcriptomic profiles between primary SMCs isolated from each arterial bed. These molecular differences translated into functional disparities. SMC from femoral arteries showed the highest propensity to mineralize due to an increase in basal TGFβ signaling. Our results suggest that biological heterogeneity of resident vascular cells between arterial beds, reflected by our transcriptomic analysis, is critical in understanding plaque biology and calcification, and may have strong implications in vascular therapeutic approaches.

  20. Whole-body voxel-based personalized dosimetry: Multiple voxel S-value approach for heterogeneous media with non-uniform activity distributions.

    Science.gov (United States)

    Lee, Min Sun; Kim, Joong Hyun; Paeng, Jin Chul; Kang, Keon Wook; Jeong, Jae Min; Lee, Dong Soo; Lee, Jae Sung

    2017-12-14

    organ-based dosimetry. Errors at the organ-level were -6.71%, 2.17%, and 227.46% for the single VSV, multiple VSV, and organ-based dosimetry, respectively. Conclusion: The multiple VSV approach for heterogeneous media with non-uniform activity distributions offers fast personalized dosimetry at whole-body level, yielding results comparable to those of the direct Monte Carlo approach. Copyright © 2017 by the Society of Nuclear Medicine and Molecular Imaging, Inc.

  1. Development of Molecular Catalysts to Bridge the Gap between Heterogeneous and Homogeneous Catalysts

    Science.gov (United States)

    Ye, Rong

    Catalysts, heterogeneous, homogeneous, and enzymatic, are comprised of nanometer-sized inorganic and/or organic components. They share molecular factors including charge, coordination, interatomic distance, bonding, and orientation of catalytically active atoms. By controlling the governing catalytic components and molecular factors, catalytic processes of a multichannel and multiproduct nature could be run in all three catalytic platforms to create unique end-products. Unifying the fields of catalysis is the key to achieving the goal of 100% selectivity in catalysis. Recyclable catalysts, especially those that display selective reactivity, are vital for the development of sustainable chemical processes. Among available catalyst platforms, heterogeneous catalysts are particularly well-disposed toward separation from the reaction mixture via filtration methods, which renders them readily recyclable. Furthermore, heterogeneous catalysts offer numerous handles - some without homogeneous analogues - for performance and selectivity optimization. These handles include nanoparticle size, pore profile of porous supports, surface ligands and interface with oxide supports, and flow rate through a solid catalyst bed. Despite these available handles, however, conventional heterogeneous catalysts are themselves often structurally heterogeneous compared to homogeneous catalysts, which complicates efforts to optimize and expand the scope of their reactivity and selectivity. Ongoing efforts are aimed to address the above challenge by heterogenizing homogeneous catalysts, which can be defined as the modification of homogeneous catalysts to render them in a separable (solid) phase from the starting materials and products. Specifically, we grow the small nanoclusters in dendrimers, a class of uniform polymers with the connectivity of fractal trees and generally radial symmetry. Thanks to their dense multivalency, shape persistence and structural uniformity, dendrimers have proven to

  2. A perfectly matched layer for the time-dependent wave equation in heterogeneous and layered media

    KAUST Repository

    Duru, Kenneth

    2014-01-01

    , and derive energy estimates for discontinuous media with piecewise smooth coefficients. We consider a computational setup consisting of smaller structured subdomains that are discretized using high order accurate finite difference operators for approximating

  3. A numerical homogenization method for heterogeneous, anisotropic elastic media based on multiscale theory

    KAUST Repository

    Gao, Kai; Chung, Eric T.; Gibson, Richard L.; Fu, Shubin; Efendiev, Yalchin R.

    2015-01-01

    The development of reliable methods for upscaling fine-scale models of elastic media has long been an important topic for rock physics and applied seismology. Several effective medium theories have been developed to provide elastic parameters

  4. Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

    International Nuclear Information System (INIS)

    Gao, Kai; Fu, Shubin; Gibson, Richard L.; Chung, Eric T.; Efendiev, Yalchin

    2015-01-01

    It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system

  5. Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Kai, E-mail: kaigao87@gmail.com [Department of Geology and Geophysics, Texas A& M University, College Station, TX 77843 (United States); Fu, Shubin, E-mail: shubinfu89@gmail.com [Department of Mathematics, Texas A& M University, College Station, TX 77843 (United States); Gibson, Richard L., E-mail: gibson@tamu.edu [Department of Geology and Geophysics, Texas A& M University, College Station, TX 77843 (United States); Chung, Eric T., E-mail: tschung@math.cuhk.edu.hk [Department of Mathematics, The Chinese University of Hong Kong, Shatin, NT (Hong Kong); Efendiev, Yalchin, E-mail: efendiev@math.tamu.edu [Department of Mathematics, Texas A& M University, College Station, TX 77843 (United States); Numerical Porous Media SRI Center (NumPor), King Abdullah University of Science and Technology, Thuwal (Saudi Arabia)

    2015-08-15

    It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.

  6. Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

    KAUST Repository

    Gao, Kai

    2015-04-14

    It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both boundaries and the interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.

  7. A Structural Finite Element Model for Lamellar Unit of Aortic Media Indicates Heterogeneous Stress Field After Collagen Recruitment

    Science.gov (United States)

    Thunes, James R.; Pal, Siladitya; Fortunato, Ronald N.; Phillippi, Julie A.; Gleason, Thomas G.; Vorp, David A.; Maiti, Spandan

    2016-01-01

    Incorporation of collagen structural information into the study of biomechanical behavior of ascending thoracic aortic (ATA) wall tissue should provide better insight into the pathophysiology of ATA. Structurally motivated constitutive models that include fiber dispersion and recruitment can successfully capture overall mechanical response of the arterial wall tissue. However, these models cannot examine local microarchitectural features of the collagen network, such as the effect of fiber disruptions and interaction between fibrous and non-fibrous components, which may influence emergent biomechanical properties of the tissue. Motivated by this need, we developed a finite element based three-dimensional structural model of the lamellar units of the ATA media that directly incorporates the collagen fiber microarchitecture. The fiber architecture was computer generated utilizing network features, namely fiber orientation distribution, intersection density and areal concentration, obtained from image analysis of multiphoton microscopy images taken from human aneurysmal ascending thoracic aortic media specimens with bicuspid aortic valve (BAV) phenotype. Our model reproduces the typical J-shaped constitutive response of the aortic wall tissue. We found that the stress state in the non-fibrous matrix was homogeneous until the collagen fibers were recruited, but became highly heterogeneous after that event. The degree of heterogeneity was dependent upon local network architecture with high stresses observed near disrupted fibers. The magnitude of non-fibrous matrix stress at higher stretch levels was negatively correlated with local fiber density. The localized stress concentrations, elucidated by this model, may be a factor in the degenerative changes in aneurysmal ATA tissue. PMID:27113538

  8. Heterogeneous porous media permeability field characterization from fluid displacement data; Integration de donnees de deplacements de fluides dans la caracterisation de milieux poreux heterogenes

    Energy Technology Data Exchange (ETDEWEB)

    Kretz, V.

    2002-11-01

    The prediction of oil recovery or pollutant dispersion requires an accurate knowledge of the permeability field distribution. Available data are usually measurements in well bores, and, since a few years, 4D-seismic data (seismic mappings repeated in time). Such measurements allow to evaluate fluids displacements fronts evolution. The purpose of the thesis is to evaluate the possibility to determinate permeability fields from fluid displacement measurements in heterogeneous porous media. At the laboratory scale, experimental studies are made on a model and on numerical simulations. The system uses blocks of granular materials whose individual geometries and permeabilities are controlled. The fluids displacements are detected with an acoustical. The key parameters of the study are the size and spatial correlation of the permeability heterogeneity distribution, and the influence of viscosity and gravity contrasts between the injected ant displaced fluid. Then the inverse problem - evaluating the permeability field from concentration fronts evolution - is approached. At the reservoir scale, the work will mainly be focused on the integration of 4D-seismic data into inversion programs on a 3D synthetic case. A particular importance will be given to the calculation of gradients, in order to obtain a complementary information about the sensitivity of data. The information provided by 4D-seismic data consists in maps showing the vertical average of oil saturation or the presence of gas. The purpose is to integrate this qualitative information in the inversion process and to evaluate the impact on the reservoir characterization. Comparative studies - with or without 4D-seismic data - will be realized on a synthetic case. (author)

  9. Monte Carlo simulation of the Leksell Gamma KnifeTM: II. Effects of heterogeneous versus homogeneous media for stereotactic radiosurgery

    International Nuclear Information System (INIS)

    Moskvin, Vadim; Timmerman, Robert; DesRosiers, Colleen; Randall, Marcus; DesRosiers, Paul; Dittmer, Phil; Papiez, Lech

    2004-01-01

    The absence of electronic equilibrium in the vicinity of bone-tissue or air-tissue heterogeneity in the head can misrepresent deposited dose with treatment planning algorithms that assume all treatment volume as homogeneous media. In this paper, Monte Carlo simulation (PENELOPE) and measurements with a specially designed heterogeneous phantom were applied to investigate the effect of air-tissue and bone-tissue heterogeneity on dose perturbation with the Leksell Gamma Knife TM . The dose fall-off near the air-tissue interface caused by secondary electron disequilibrium leads to overestimation of dose by the vendor supplied treatment planning software (GammaPlan TM ) at up to 4 mm from an interface. The dose delivered to the target area away from an air-tissue interface may be underestimated by up to 7% by GammaPlan TM due to overestimation of attenuation of photon beams passing through air cavities. While the underdosing near the air-tissue interface cannot be eliminated with any plug pattern, the overdosage due to under-attenuation of the photon beams in air cavities can be eliminated by plugging the sources whose beams intersect the air cavity. Little perturbation was observed next to bone-tissue interfaces. Monte Carlo results were confirmed by measurements. This study shows that the employed Monte Carlo treatment planning is more accurate for precise dosimetry of stereotactic radiosurgery with the Leksell Gamma Knife TM for targets in the vicinity of air-filled cavities

  10. Study of heterogeneous multiplying and non-multiplying media by the neutron pulsed source technique

    International Nuclear Information System (INIS)

    Deniz, V.

    1969-01-01

    The pulsed neutron technique consists essentially in sending in the medium to be studied a short neutron pulse and in determining the asymptotic decay constant of the generated population. The variation of the decay constant as a function of the size of the medium allows the medium characteristics to be defined. This technique has been largely developed these last years and has been applied as well to moderator as to multiplying media, in most cases homogeneous ones. We considered of interest of apply this technique to lattices, to see if useful informations could be collected for lattice calculations. We present here a general theoretical study of the problem, and results and interpretation of a series of experiments made on graphite lattices. There is a good agreement for non-multiplying media. In the case of multiplying media, it is shown that the age value used until now in graphite lattices calculations is over-estimated by about 10 per cent [fr

  11. First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

    Directory of Open Access Journals (Sweden)

    Michele Parrinello

    2002-04-01

    Full Text Available Abstract: We review part of our recent ab initio molecular dynamics study on the Ti-based Ziegler-Natta supported heterogeneous catalysis of α-olefins. The results for the insertion of ethylene in the metal-carbon bond are discussed as a fundamental textbook example of polymerization processes. Comparison with the few experimental data available has shown that simulation can reproduce activation barriers and the overall energetics of the reaction with sufficient accuracy. This puts these quantum dynamical simulations in a new perspective as a virtual laboratory where the microscopic picture of the catalysis, which represents an important issue that still escapes experimental probes, can be observed and understood. These results are then discussed in comparison with a V-based catalyst in order to figure out analogies and differences with respect to the industrially more successful Tibased systems.

  12. Molecular basis of the functional heterogeneity of the muscarinic acetylcholine receptor

    International Nuclear Information System (INIS)

    Numa, S.; Fukuda, K.; Kubo, T.; Maeda, A.; Akiba, I.; Bujo, H.; Nakai, J.; Mishina, M.; Higashida, H.

    1988-01-01

    The muscarinic acetylcholine receptor (mAChR) mediates a variety of cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides, and modulation of potassium channels, through the action of guanine-nucleotide-binding regulatory proteins (G proteins). The question then arises as to whether multiple mAChR species exist that are responsible for the various biochemical and physiological effects. In fact, pharmacologically distinguishable forms of the mAChR occur in different tissues and have been provisionally classified into M 1 (I), M 2 cardiac (II), and M 2 glandular (III) subtypes on the basis of their difference in apparent affinity for antagonists. Here, the authors have made attempts to understand the molecular basis of the functional heterogeneity of the mAChR, using recombinant DNA technology

  13. Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

    International Nuclear Information System (INIS)

    Imran, Muhammad; Hussain, Fayyaz; Ullah, Hafeez; Ahmad, Ejaz; Rashid, Muhammad; Ismail, Muhammad; Cai, Yongqing; Javid, M Arshad; Ahmad, S A

    2016-01-01

    Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters (hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster, vacancy formation, filling, and shifting can be observed from the results. (paper)

  14. Intra-Genomic Internal Transcribed Spacer Region Sequence Heterogeneity and Molecular Diagnosis in Clinical Microbiology.

    Science.gov (United States)

    Zhao, Ying; Tsang, Chi-Ching; Xiao, Meng; Cheng, Jingwei; Xu, Yingchun; Lau, Susanna K P; Woo, Patrick C Y

    2015-10-22

    Internal transcribed spacer region (ITS) sequencing is the most extensively used technology for accurate molecular identification of fungal pathogens in clinical microbiology laboratories. Intra-genomic ITS sequence heterogeneity, which makes fungal identification based on direct sequencing of PCR products difficult, has rarely been reported in pathogenic fungi. During the process of performing ITS sequencing on 71 yeast strains isolated from various clinical specimens, direct sequencing of the PCR products showed ambiguous sequences in six of them. After cloning the PCR products into plasmids for sequencing, interpretable sequencing electropherograms could be obtained. For each of the six isolates, 10-49 clones were selected for sequencing and two to seven intra-genomic ITS copies were detected. The identities of these six isolates were confirmed to be Candida glabrata (n=2), Pichia (Candida) norvegensis (n=2), Candida tropicalis (n=1) and Saccharomyces cerevisiae (n=1). Multiple sequence alignment revealed that one to four intra-genomic ITS polymorphic sites were present in the six isolates, and all these polymorphic sites were located in the ITS1 and/or ITS2 regions. We report and describe the first evidence of intra-genomic ITS sequence heterogeneity in four different pathogenic yeasts, which occurred exclusively in the ITS1 and ITS2 spacer regions for the six isolates in this study.

  15. Modeling mixed retention and early arrivals in multidimensional heterogeneous media using an explicit Lagrangian scheme

    Science.gov (United States)

    Zhang, Yong; Meerschaert, Mark M.; Baeumer, Boris; LaBolle, Eric M.

    2015-08-01

    This study develops an explicit two-step Lagrangian scheme based on the renewal-reward process to capture transient anomalous diffusion with mixed retention and early arrivals in multidimensional media. The resulting 3-D anomalous transport simulator provides a flexible platform for modeling transport. The first step explicitly models retention due to mass exchange between one mobile zone and any number of parallel immobile zones. The mobile component of the renewal process can be calculated as either an exponential random variable or a preassigned time step, and the subsequent random immobile time follows a Hyper-exponential distribution for finite immobile zones or a tempered stable distribution for infinite immobile zones with an exponentially tempered power-law memory function. The second step describes well-documented early arrivals which can follow streamlines due to mechanical dispersion using the method of subordination to regional flow. Applicability and implementation of the Lagrangian solver are further checked against transport observed in various media. Results show that, although the time-nonlocal model parameters are predictable for transport with retention in alluvial settings, the standard time-nonlocal model cannot capture early arrivals. Retention and early arrivals observed in porous and fractured media can be efficiently modeled by our Lagrangian solver, allowing anomalous transport to be incorporated into 2-D/3-D models with irregular flow fields. Extensions of the particle-tracking approach are also discussed for transport with parameters conditioned on local aquifer properties, as required by transient flow and nonstationary media.

  16. Effect of capillary forces on immiscible two-phase flow in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    van Duijn, C.J.; Molenaar, J.; de Neef, M.J.

    1994-12-31

    We consider the one-dimensional two-phase flow including capillary effects through a heterogeneous porous medium. The heterogeneity is due to the spatial variation of the absolute permeability and the porosity. Both these quantities are assumed to be piecewise constant. At interfaces where the rock properties are discontinuous, we derive, by a regularization technique, conditions to match the values of the saturation on both sides. There are two conditions: a flux condition and an extended pressure condition. Applying these conditions we show that trapping of the wetting phase may occur near hetergeneities. To illustrate the behavior of the saturation we consider a time-dependent diffusion problem without convection, a stationary convection-diffusion problem, and the full time-dependent convection-diffusion problem (numerically). In particular the last two problems explicitly show the trapping behavior.

  17. Bias and Uncertainty in Regression-Calibrated Models of Groundwater Flow in Heterogeneous Media

    DEFF Research Database (Denmark)

    Cooley, R.L.; Christensen, Steen

    2006-01-01

    by a lumped or smoothed m-dimensional approximation γθ*, where γ is an interpolation matrix and θ* is a stochastic vector of parameters. Vector θ* has small enough dimension to allow its estimation with the available data. The consequence of the replacement is that model function f(γθ*) written in terms......Groundwater models need to account for detailed but generally unknown spatial variability (heterogeneity) of the hydrogeologic model inputs. To address this problem we replace the large, m-dimensional stochastic vector β that reflects both small and large scales of heterogeneity in the inputs...... small. Model error is accounted for in the weighted nonlinear regression methodology developed to estimate θ* and assess model uncertainties by incorporating the second-moment matrix of the model errors into the weight matrix. Techniques developed by statisticians to analyze classical nonlinear...

  18. A theoretical framework for modeling dilution enhancement of non-reactive solutes in heterogeneous porous media.

    Science.gov (United States)

    de Barros, F P J; Fiori, A; Boso, F; Bellin, A

    2015-01-01

    Spatial heterogeneity of the hydraulic properties of geological porous formations leads to erratically shaped solute clouds, thus increasing the edge area of the solute body and augmenting the dilution rate. In this study, we provide a theoretical framework to quantify dilution of a non-reactive solute within a steady state flow as affected by the spatial variability of the hydraulic conductivity. Embracing the Lagrangian concentration framework, we obtain explicit semi-analytical expressions for the dilution index as a function of the structural parameters of the random hydraulic conductivity field, under the assumptions of uniform-in-the-average flow, small injection source and weak-to-mild heterogeneity. Results show how the dilution enhancement of the solute cloud is strongly dependent on both the statistical anisotropy ratio and the heterogeneity level of the porous medium. The explicit semi-analytical solution also captures the temporal evolution of the dilution rate; for the early- and late-time limits, the proposed solution recovers previous results from the literature, while at intermediate times it reflects the increasing interplay between large-scale advection and local-scale dispersion. The performance of the theoretical framework is verified with high resolution numerical results and successfully tested against the Cape Cod field data. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Synthesis and Self-Assembly of Chiral Cylindrical Molecular Complexes: Functional Heterogeneous Liquid-Solid Materials Formed by Helicene Oligomers

    Directory of Open Access Journals (Sweden)

    Nozomi Saito

    2018-01-01

    Full Text Available Chiral cylindrical molecular complexes of homo- and hetero-double-helices derived from helicene oligomers self-assemble in solution, providing functional heterogeneous liquid-solid materials. Gels and liotropic liquid crystals are formed by fibril self-assembly in solution; molecular monolayers and fibril films are formed by self-assembly on solid surfaces; gels containing gold nanoparticles emit light; silica nanoparticles aggregate and adsorb double-helices. Notable dynamics appears during self-assembly, including multistep self-assembly, solid surface catalyzed double-helix formation, sigmoidal and stairwise kinetics, molecular recognition of nanoparticles, discontinuous self-assembly, materials clocking, chiral symmetry breaking and homogeneous-heterogeneous transitions. These phenomena are derived from strong intercomplex interactions of chiral cylindrical molecular complexes.

  20. Challenging the Cancer Molecular Stratification Dogma: Intratumoral Heterogeneity Undermines Consensus Molecular Subtypes and Potential Diagnostic Value in Colorectal Cancer.

    Science.gov (United States)

    Dunne, Philip D; McArt, Darragh G; Bradley, Conor A; O'Reilly, Paul G; Barrett, Helen L; Cummins, Robert; O'Grady, Tony; Arthur, Ken; Loughrey, Maurice B; Allen, Wendy L; McDade, Simon S; Waugh, David J; Hamilton, Peter W; Longley, Daniel B; Kay, Elaine W; Johnston, Patrick G; Lawler, Mark; Salto-Tellez, Manuel; Van Schaeybroeck, Sandra

    2016-08-15

    A number of independent gene expression profiling studies have identified transcriptional subtypes in colorectal cancer with potential diagnostic utility, culminating in publication of a colorectal cancer Consensus Molecular Subtype classification. The worst prognostic subtype has been defined by genes associated with stem-like biology. Recently, it has been shown that the majority of genes associated with this poor prognostic group are stromal derived. We investigated the potential for tumor misclassification into multiple diagnostic subgroups based on tumoral region sampled. We performed multiregion tissue RNA extraction/transcriptomic analysis using colorectal-specific arrays on invasive front, central tumor, and lymph node regions selected from tissue samples from 25 colorectal cancer patients. We identified a consensus 30-gene list, which represents the intratumoral heterogeneity within a cohort of primary colorectal cancer tumors. Using a series of online datasets, we showed that this gene list displays prognostic potential HR = 2.914 (confidence interval 0.9286-9.162) in stage II/III colorectal cancer patients, but in addition, we demonstrated that these genes are stromal derived, challenging the assumption that poor prognosis tumors with stem-like biology have undergone a widespread epithelial-mesenchymal transition. Most importantly, we showed that patients can be simultaneously classified into multiple diagnostically relevant subgroups based purely on the tumoral region analyzed. Gene expression profiles derived from the nonmalignant stromal region can influence assignment of colorectal cancer transcriptional subtypes, questioning the current molecular classification dogma and highlighting the need to consider pathology sampling region and degree of stromal infiltration when employing transcription-based classifiers to underpin clinical decision making in colorectal cancer. Clin Cancer Res; 22(16); 4095-104. ©2016 AACRSee related commentary by Morris and

  1. Massively Parallel Geostatistical Inversion of Coupled Processes in Heterogeneous Porous Media

    Science.gov (United States)

    Ngo, A.; Schwede, R. L.; Li, W.; Bastian, P.; Ippisch, O.; Cirpka, O. A.

    2012-04-01

    The quasi-linear geostatistical approach is an inversion scheme that can be used to estimate the spatial distribution of a heterogeneous hydraulic conductivity field. The estimated parameter field is considered to be a random variable that varies continuously in space, meets the measurements of dependent quantities (such as the hydraulic head, the concentration of a transported solute or its arrival time) and shows the required spatial correlation (described by certain variogram models). This is a method of conditioning a parameter field to observations. Upon discretization, this results in as many parameters as elements of the computational grid. For a full three dimensional representation of the heterogeneous subsurface it is hardly sufficient to work with resolutions (up to one million parameters) of the model domain that can be achieved on a serial computer. The forward problems to be solved within the inversion procedure consists of the elliptic steady-state groundwater flow equation and the formally elliptic but nearly hyperbolic steady-state advection-dominated solute transport equation in a heterogeneous porous medium. Both equations are discretized by Finite Element Methods (FEM) using fully scalable domain decomposition techniques. Whereas standard conforming FEM is sufficient for the flow equation, for the advection dominated transport equation, which rises well known numerical difficulties at sharp fronts or boundary layers, we use the streamline diffusion approach. The arising linear systems are solved using efficient iterative solvers with an AMG (algebraic multigrid) pre-conditioner. During each iteration step of the inversion scheme one needs to solve a multitude of forward and adjoint problems in order to calculate the sensitivities of each measurement and the related cross-covariance matrix of the unknown parameters and the observations. In order to reduce interprocess communications and to improve the scalability of the code on larger clusters

  2. Development and Evaluation of an Open-Source Software Package “CGITA” for Quantifying Tumor Heterogeneity with Molecular Images

    Directory of Open Access Journals (Sweden)

    Yu-Hua Dean Fang

    2014-01-01

    Full Text Available Background. The quantification of tumor heterogeneity with molecular images, by analyzing the local or global variation in the spatial arrangements of pixel intensity with texture analysis, possesses a great clinical potential for treatment planning and prognosis. To address the lack of available software for computing the tumor heterogeneity on the public domain, we develop a software package, namely, Chang-Gung Image Texture Analysis (CGITA toolbox, and provide it to the research community as a free, open-source project. Methods. With a user-friendly graphical interface, CGITA provides users with an easy way to compute more than seventy heterogeneity indices. To test and demonstrate the usefulness of CGITA, we used a small cohort of eighteen locally advanced oral cavity (ORC cancer patients treated with definitive radiotherapies. Results. In our case study of ORC data, we found that more than ten of the current implemented heterogeneity indices outperformed SUVmean for outcome prediction in the ROC analysis with a higher area under curve (AUC. Heterogeneity indices provide a better area under the curve up to 0.9 than the SUVmean and TLG (0.6 and 0.52, resp.. Conclusions. CGITA is a free and open-source software package to quantify tumor heterogeneity from molecular images. CGITA is available for free for academic use at http://code.google.com/p/cgita.

  3. Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

    Science.gov (United States)

    Crevillén-García, D.; Power, H.

    2017-08-01

    In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

  4. Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media.

    Science.gov (United States)

    Crevillén-García, D; Power, H

    2017-08-01

    In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

  5. Finite volume approximation of the three-dimensional flow equation in axisymmetric, heterogeneous porous media based on local analytical solution

    KAUST Repository

    Salama, Amgad

    2013-09-01

    In this work the problem of flow in three-dimensional, axisymmetric, heterogeneous porous medium domain is investigated numerically. For this system, it is natural to use cylindrical coordinate system, which is useful in describing phenomena that have some rotational symmetry about the longitudinal axis. This can happen in porous media, for example, in the vicinity of production/injection wells. The basic feature of this system is the fact that the flux component (volume flow rate per unit area) in the radial direction is changing because of the continuous change of the area. In this case, variables change rapidly closer to the axis of symmetry and this requires the mesh to be denser. In this work, we generalize a methodology that allows coarser mesh to be used and yet yields accurate results. This method is based on constructing local analytical solution in each cell in the radial direction and moves the derivatives in the other directions to the source term. A new expression for the harmonic mean of the hydraulic conductivity in the radial direction is developed. Apparently, this approach conforms to the analytical solution for uni-directional flows in radial direction in homogeneous porous media. For the case when the porous medium is heterogeneous or the boundary conditions is more complex, comparing with the mesh-independent solution, this approach requires only coarser mesh to arrive at this solution while the traditional methods require more denser mesh. Comparisons for different hydraulic conductivity scenarios and boundary conditions have also been introduced. © 2013 Elsevier B.V.

  6. The geological basis and the representation of spatial variability in sedimentary heterogeneous media

    International Nuclear Information System (INIS)

    Cliffe, K.A.; Franklin, D.J.; Jones, P.I.R.; Macleod, E.J.; Porter, J.D.

    1998-01-01

    The impact of different conceptual models was investigated of the heterogeneity of the Sherwood Sandstone Group (SSG) at Sellafield on calculations of flow and transport. Detailed models of the heterogeneity of the Undifferentiated St Bees Sandstone (USBS) of the SSG were produced. The models took into account directly the geological structures at the facies level. The software package STORM (STOchastic Reservoir Modelling), was used to construct the models. The data required by the model are those that characterise the geometry of the channel bodies and the properties of the various sub-facies within the channels. It was found that for the case in which all of the variability was within channels, the larger scale permeabilities did not exhibit any significant correlation structure. The up-scaled effective permeabilities also exhibited correlation lengths that were comparable with the channel dimensions. Flow and transport calculations were also performed on 90 realizations of a detailed facies scale three-dimensional representation of a larger block of the USBS. The results are broadly consistent with the analytical results for transport through a random permeability field. (R.P.)

  7. A new approach to tracer transport analysis: From fracture systems to strongly heterogeneous porous media

    International Nuclear Information System (INIS)

    Tsang, Chin-Fu.

    1989-02-01

    Many current development and utilization of groundwater resources include a study of their flow and transport properties. These properties are needed in evaluating possible changes in groundwater quality and potential transport of hazardous solutes through the groundwater system. Investigation of transport properties of fractured rocks is an active area of research. Most of the current approaches to the study of flow and transport in fractured rocks cannot be easily used for analysis of tracer transport field data. A new approach is proposed based on a detailed study of transport through a fracture of variable aperture. This is a two-dimensional strongly heterogeneous permeable system. It is suggested that tracer breakthrough curves can be analyzed based on an aperture or permeability probability distribution function that characterizes the tracer flow through the fracture. The results are extended to a multi-fracture system and can be equally applied to a strongly heterogeneous porous medium. Finally, the need for multi-point or line and areal tracer injection and observation tests is indicated as a way to avoid the sensitive dependence of point measurements on local permeability variability. 30 refs., 15 figs

  8. The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Demontis, Pierfranco; Suffritti, Giuseppe B. [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Gulín-González, Jorge [Grupo de Matemática y Física Computacionales, Universidad de las Ciencias Informáticas (UCI), Carretera a San Antonio de los Baños, Km 21/2, La Lisa, La Habana (Cuba); Masia, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy); Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di ricerca di Sassari, Via Vienna, 2, I-07100 Sassari (Italy); Istituto Officina dei Materiali del CNR, UOS SLACS, Via Vienna 2, 07100 Sassari (Italy); Sant, Marco [Dipartimento di Chimica e Farmacia, Università degli studi di Sassari, Sassari (Italy)

    2015-06-28

    In order to study the interplay between dynamical heterogeneities and structural properties of bulk liquid water in the temperature range 130–350 K, thus including the supercooled regime, we use the explicit trend of the distribution functions of some molecular properties, namely, the rotational relaxation constants, the atomic mean-square displacements, the relaxation of the cross correlation functions between the linear and squared displacements of H and O atoms of each molecule, the tetrahedral order parameter q and, finally, the number of nearest neighbors (NNs) and of hydrogen bonds (HBs) per molecule. Two different potentials are considered: TIP4P-Ew and a model developed in this laboratory for the study of nanoconfined water. The results are similar for the dynamical properties, but are markedly different for the structural characteristics. In particular, for temperatures higher than that of the dynamic crossover between “fragile” (at higher temperatures) and “strong” (at lower temperatures) liquid behaviors detected around 207 K, the rotational relaxation of supercooled water appears to be remarkably homogeneous. However, the structural parameters (number of NNs and of HBs, as well as q) do not show homogeneous distributions, and these distributions are different for the two water models. Another dynamic crossover between “fragile” (at lower temperatures) and “strong” (at higher temperatures) liquid behaviors, corresponding to the one found experimentally at T{sup ∗} ∼ 315 ± 5 K, was spotted at T{sup ∗} ∼ 283 K and T{sup ∗} ∼ 276 K for the TIP4P-Ew and the model developed in this laboratory, respectively. It was detected from the trend of Arrhenius plots of dynamic quantities and from the onset of a further heterogeneity in the rotational relaxation. To our best knowledge, it is the first time that this dynamical crossover is detected in computer simulations of bulk water. On the basis of the simulation results, the possible

  9. Micro-macro model for prediction of local temperature distribution in heterogeneous and two-phase media

    Directory of Open Access Journals (Sweden)

    Furmański Piotr

    2014-09-01

    Full Text Available Heat flow in heterogeneous media with complex microstructure follows tortuous path and therefore determination of temperature distribution in them is a challenging task. Two-scales, micro-macro model of heat conduction with phase change in such media was considered in the paper. A relation between temperature distribution on the microscopic level, i.e., on the level of details of microstructure, and the temperature distribution on the macroscopic level, i.e., on the level where the properties were homogenized and treated as effective, was derived. The expansion applied to this relation allowed to obtain its more simplified, approximate form corresponding to separation of micro- and macro-scales. Then the validity of this model was checked by performing calculations for 2D microstructure of a composite made of two constituents. The range of application of the proposed micro-macro model was considered in transient states of heat conduction both for the case when the phase change in the material is present and when it is absent. Variation of the effective thermal conductivity with time was considered and a criterion was found for which application of the considered model is justified.

  10. Overcoming intratumoural heterogeneity for reproducible molecular risk stratification: a case study in advanced kidney cancer.

    Science.gov (United States)

    Lubbock, Alexander L R; Stewart, Grant D; O'Mahony, Fiach C; Laird, Alexander; Mullen, Peter; O'Donnell, Marie; Powles, Thomas; Harrison, David J; Overton, Ian M

    2017-06-26

    Metastatic clear cell renal cell cancer (mccRCC) portends a poor prognosis and urgently requires better clinical tools for prognostication as well as for prediction of response to treatment. Considerable investment in molecular risk stratification has sought to overcome the performance ceiling encountered by methods restricted to traditional clinical parameters. However, replication of results has proven challenging, and intratumoural heterogeneity (ITH) may confound attempts at tissue-based stratification. We investigated the influence of confounding ITH on the performance of a novel molecular prognostic model, enabled by pathologist-guided multiregion sampling (n = 183) of geographically separated mccRCC cohorts from the SuMR trial (development, n = 22) and the SCOTRRCC study (validation, n = 22). Tumour protein levels quantified by reverse phase protein array (RPPA) were investigated alongside clinical variables. Regularised wrapper selection identified features for Cox multivariate analysis with overall survival as the primary endpoint. The optimal subset of variables in the final stratification model consisted of N-cadherin, EPCAM, Age, mTOR (NEAT). Risk groups from NEAT had a markedly different prognosis in the validation cohort (log-rank p = 7.62 × 10 -7 ; hazard ratio (HR) 37.9, 95% confidence interval 4.1-353.8) and 2-year survival rates (accuracy = 82%, Matthews correlation coefficient = 0.62). Comparisons with established clinico-pathological scores suggest favourable performance for NEAT (Net reclassification improvement 7.1% vs International Metastatic Database Consortium score, 25.4% vs Memorial Sloan Kettering Cancer Center score). Limitations include the relatively small cohorts and associated wide confidence intervals on predictive performance. Our multiregion sampling approach enabled investigation of NEAT validation when limiting the number of samples analysed per tumour, which significantly degraded performance

  11. Modeling flows of heterogeneous media in pipelines when substantiating operating conditions of hydrocarbon field transportation systems

    Science.gov (United States)

    Dudin, S. M.; Novitskiy, D. V.

    2018-05-01

    The works of researchers at VNIIgaz, Giprovostokneft, Kuibyshev NIINP, Grozny Petroleum Institute, etc., are devoted to modeling heterogeneous medium flows in pipelines under laboratory conditions. In objective consideration, the empirical relationships obtained and the calculation procedures for pipelines transporting multiphase products are a bank of experimental data on the problem of pipeline transportation of multiphase systems. Based on the analysis of the published works, the main design requirements for experimental installations designed to study the flow regimes of gas-liquid flows in pipelines were formulated, which were taken into account by the authors when creating the experimental stand. The article describes the results of experimental studies of the flow regimes of a gas-liquid mixture in a pipeline, and also gives a methodological description of the experimental installation. Also the article describes the software of the experimental scientific and educational stand developed with the participation of the authors.

  12. Transport of Organic Oil Components from Immobile and Bypassed Oil in Heterogeneous Porous Media

    Energy Technology Data Exchange (ETDEWEB)

    Huseby, O.; Haugan, A.; Sagen, J.; Muller, J.; Bennett, B.; Larter, S.; Kikkinides, E.S.; Stubos, A.K.; Yousefian, F.; Thovert, J.-F.; Adler, P.M.

    2001-12-01

    An experimental study, as well as theoretical and numerical models, are used to validate a methodology to exploit conventional geochemical data with regard to the concentration profiles of organic components occurring naturally in hydrocarbon reservoir oils. The experiment was designed to study transport of organic compounds from immobile oil during water injection. A homogeneous oil-filled core sample was made heterogeneous by drilling a hole through its central axis and filling it with a highly permeable material. Under the present conditions, diffusion coefficients are the most important parameters controlling the transport, and the effect of partitioning could be accounted for by a simple normalization. The experimental results are well described by a simple 2-D analytical model which assumes instantaneous removal of solutes from the oil-water interface. The experimental results are also well described by two numerical models, of which one is a full featured reservoir scale model, suitable for applications of the methodology to reservoir scale cases. (author)

  13. Laboratory-scale in situ bioremediation in heterogeneous porous media: biokinetics-limited scenario.

    Science.gov (United States)

    Song, Xin; Hong, Eunyoung; Seagren, Eric A

    2014-03-01

    Subsurface heterogeneities influence interfacial mass-transfer processes and affect the application of in situ bioremediation by impacting the availability of substrates to the microorganisms. However, for difficult-to-degrade compounds, and/or cases with inhibitory biodegradation conditions, slow biokinetics may also limit the overall bioremediation rate, or be as limiting as mass-transfer processes. In this work, a quantitative framework based on a set of dimensionless coefficients was used to capture the effects of the competing interfacial and biokinetic processes and define the overall rate-limiting process. An integrated numerical modeling and experimental approach was used to evaluate application of the quantitative framework for a scenario in which slow-biokinetics limited the overall bioremediation rate of a polycyclic aromatic hydrocarbon (naphthalene). Numerical modeling was conducted to simulate the groundwater flow and naphthalene transport and verify the system parameters, which were used in the quantitative framework application. The experiments examined the movement and biodegradation of naphthalene in a saturated, heterogeneous intermediate-scale flow cell with two layers of contrasting hydraulic conductivities. These experiments were conducted in two phases: Phase I, simulating an inhibited slow biodegradation; and Phase II, simulating an engineered bioremediation, with system perturbations selected to enhance the slow biodegradation rate. In Phase II, two engineered perturbations to the system were selected to examine their ability to enhance in situ biodegradation. In the first perturbation, nitrogen and phosphorus in excess of the required stoichiometric amounts were spiked into the influent solution to mimic a common remedial action taken in the field. The results showed that this perturbation had a moderate positive impact, consistent with slow biokinetics being the overall rate-limiting process. However, the second perturbation, which was to

  14. Molecular analysis of bacterial pathogens in otitis media with effusion.

    Science.gov (United States)

    Post, J C; Preston, R A; Aul, J J; Larkins-Pettigrew, M; Rydquist-White, J; Anderson, K W; Wadowsky, R M; Reagan, D R; Walker, E S; Kingsley, L A; Magit, A E; Ehrlich, G D

    To determine if the polymerase chain reaction (PCR) can detect bacterial DNA in pediatric middle ear effusions that are sterile by standard cultural methods. Single-center, blinded, comparative study of diagnostic assays. The PCR-based detection systems for Moraxella catarrhalis, Haemophilus influenzae, and Streptococcus pneumoniae were designed and validated using a battery of DNAs obtained from cultured bacteria. Chronic middle ear effusion specimens were collected and comparatively analyzed by culture and the PCR. Tertiary care pediatric hospital. A total of 97 middle ear effusions were collected from pediatric outpatients at Children's Hospital of Pittsburgh (Pa) during myringotomy and tube placement for chronic otitis media with effusion (duration > 3 months). All patients had failed multiple courses of antimicrobial therapy and were diagnosed by a combination of validated otoscopy and tympanograms. Differences in the percentage of positive test results between PCR-based assays and culture for M catarrhalis, H influenzae, and S pneumoniae. Of the 97 specimens of otitis media with effusion, 28 (28.9%) tested positive by both culture and PCR for M catarrhalis, H influenzae, or S pneumoniae. An additional 47 specimens (48%) were PCR positive/culture negative for these three bacterial species. Thus, 75 (77.3%) of the 97 specimens tested PCR positive for one or more of the three test organisms. The minimum number of bacterial genomic equivalents present in the average culture-negative ear was estimated to be greater than 10(4) based on dilutional experiments. The PCR-based assay systems can detect the presence of bacterial DNA in a significant percentage of culturally sterile middle ear effusions. While this finding is not proof of an active bacterial infectious process, the large number of bacterial genomic equivalents present in the ears is suggestive of an active process.

  15. Coulombic interactions and multicomponent ionic dispersion during transport of charged species in heterogeneous porous media

    DEFF Research Database (Denmark)

    Muniruzzaman, Muhammad; Rolle, Massimo

    Electrochemical cross-coupling plays a significant role for transport of charged species in porous media [1, 2]. In this study we performed flow-through experiments in a quasi two-dimensional setup using dilute solutions of strong electrolytes to study the influence of charge interactions on mass...... occurred. To quantitatively interpret the outcomes of our laboratory experiments in the spatially variable flow fields we developed a two dimensional numerical model based on a multicomponent formulation, on charge conservation and on the accurate description of transverse dispersion. The results...... of the multicomponent transport simulations were compared with the high-resolution (5 mm spacing) concentration measurements of the ionic species at the outlet of the flow-through domain. The excellent agreement between the measured concentrations and the results of purely forward numerical simulations demonstrates...

  16. Approaches to large scale unsaturated flow in heterogeneous, stratified, and fractured geologic media

    International Nuclear Information System (INIS)

    Ababou, R.

    1991-08-01

    This report develops a broad review and assessment of quantitative modeling approaches and data requirements for large-scale subsurface flow in radioactive waste geologic repository. The data review includes discussions of controlled field experiments, existing contamination sites, and site-specific hydrogeologic conditions at Yucca Mountain. Local-scale constitutive models for the unsaturated hydrodynamic properties of geologic media are analyzed, with particular emphasis on the effect of structural characteristics of the medium. The report further reviews and analyzes large-scale hydrogeologic spatial variability from aquifer data, unsaturated soil data, and fracture network data gathered from the literature. Finally, various modeling strategies toward large-scale flow simulations are assessed, including direct high-resolution simulation, and coarse-scale simulation based on auxiliary hydrodynamic models such as single equivalent continuum and dual-porosity continuum. The roles of anisotropy, fracturing, and broad-band spatial variability are emphasized. 252 refs

  17. Effective thermal conductivity estimate of heterogenous media by a lattice Boltzmann method

    Energy Technology Data Exchange (ETDEWEB)

    Arab, M.R.; Pateyron, B.; El Ganaoui, M.; Labbe, J.C. [Limoges Univ., Limoges (France). Science des Procedes Ceramiques et de Traitements de Surface

    2009-07-01

    Statistical lattice Boltzmann methods (LBM) are often used to simulate isothermal fluid flow for problems with complex geometry or porous structures. This study used an LBM algorithm to evaluate the effective thermal conductivity (ETC) of simple 2-D configurations. The LBM algorithm was also used to estimate the ECT of a porous structure. The Bhatnagar-Gross-Krook approximation was used to determine the discrete form of the Boltzmann equation for a single phase flow. A comparison with the finite element method (FEM) was also conducted. Results of the study demonstrated that the LBM algorithm accurately simulates the phenomena of heat and mass transfer for both the simple 2-D configurations as well as the porous media. The tool will be used to determine the influence of thermal contact resistance on heat transfer. 6 refs., 1 tab., 7 figs.

  18. Contribution to analytical solution of neutron slowing down problem in homogeneous and heterogeneous media

    International Nuclear Information System (INIS)

    Stefanovic, D.B.

    1970-12-01

    The objective of this work is to describe the new analytical solution of the neutron slowing down equation for infinite monoatomic media with arbitrary energy dependence of cross section. The solution is obtained by introducing Green slowing down functions instead of starting from slowing down equations directly. The previously used methods for calculation of fission neutron spectra in the reactor cell were numerical. The proposed analytical method was used for calculating the space-energy distribution of fast neutrons and number of neutron reactions in a thermal reactor cell. The role of analytical method in solving the neutron slowing down in reactor physics is to enable understating of the slowing down process and neutron transport. The obtained results could be used as standards for testing the accuracy od approximative and practical methods

  19. A discrete element model of brittle damages generated by thermal expansion mismatch of heterogeneous media

    Directory of Open Access Journals (Sweden)

    André Damien

    2017-01-01

    Full Text Available At the macroscopic scale, such media as rocks or ceramics can be seen as homogeneous continuum. However, at the microscopic scale these materials involve sophisticated micro-structures that mix several phases. Generally, these micro-structures are composed by a large amount of inclusions embedded in a brittle matrix that ensures the cohesion of the structure. These materials generally exhibit complex non linear mechanical behaviors that result from the interactions between the different phases. This paper proposes to study the impact of the diffuse damages that result from the thermal expansion mismatch between the phases in presence. The Discrete Element Method (DEM that naturally take into account discontinuities is proposed to study these phenomena.

  20. Molecular dissipation phenomena of nanoscopic friction in the heterogeneous relaxation regime of a glass former.

    Science.gov (United States)

    Sills, Scott; Gray, Tomoko; Overney, René M

    2005-10-01

    Nanoscale sliding friction involving a polystyrene melt near its glass transition temperature Tg (373 K) exhibited dissipation phenomena that provide insight into the underlying molecular relaxation processes. A dissipative length scale that shows significant parallelism with the size of cooperatively rearranging regions (CRRs) could be experimentally deduced from friction-velocity isotherms, combined with dielectric loss analysis. Upon cooling to approximately 10 K above Tg, the dissipation length Xd grew from a segmental scale of approximately 3 A to 2.1 nm, following a power-law relationship with the reduced temperature Xd approximately TR-phi. The resulting phi=1.89+/-0.08 is consistent with growth predictions for the length scale of CRRs in the heterogeneous regime of fragile glass formers. Deviations from the power-law behavior closer to Tg suggest that long-range processes, e.g., the normal mode or ultraslow Fischer modes, may couple with the alpha relaxation, leading to energy dissipation in domains of tens of nanometers.

  1. 369 TFlop/s molecular dynamics simulations on the Roadrunner general-purpose heterogeneous supercomputer

    Energy Technology Data Exchange (ETDEWEB)

    Swaminarayan, Sriram [Los Alamos National Laboratory; Germann, Timothy C [Los Alamos National Laboratory; Kadau, Kai [Los Alamos National Laboratory; Fossum, Gordon C [IBM CORPORATION

    2008-01-01

    The authors present timing and performance numbers for a short-range parallel molecular dynamics (MD) code, SPaSM, that has been rewritten for the heterogeneous Roadrunner supercomputer. Each Roadrunner compute node consists of two AMD Opteron dual-core microprocessors and four PowerXCell 8i enhanced Cell microprocessors, so that there are four MPI ranks per node, each with one Opteron and one Cell. The interatomic forces are computed on the Cells (each with one PPU and eight SPU cores), while the Opterons are used to direct inter-rank communication and perform I/O-heavy periodic analysis, visualization, and checkpointing tasks. The performance measured for our initial implementation of a standard Lennard-Jones pair potential benchmark reached a peak of 369 Tflop/s double-precision floating-point performance on the full Roadrunner system (27.7% of peak), corresponding to 124 MFlop/Watt/s at a price of approximately 3.69 MFlops/dollar. They demonstrate an initial target application, the jetting and ejection of material from a shocked surface.

  2. Synthesis of a molecularly defined single-active site heterogeneous catalyst for selective oxidation of N-heterocycles.

    Science.gov (United States)

    Zhang, Yujing; Pang, Shaofeng; Wei, Zhihong; Jiao, Haijun; Dai, Xingchao; Wang, Hongli; Shi, Feng

    2018-04-13

    Generally, a homogeneous catalyst exhibits good activity and defined active sites but it is difficult to recycle. Meanwhile, a heterogeneous catalyst can easily be reused but its active site is difficult to reveal. It is interesting to bridge the gap between homogeneous and heterogeneous catalysis via controllable construction of a heterogeneous catalyst containing defined active sites. Here, we report that a molecularly defined, single-active site heterogeneous catalyst has been designed and prepared via the oxidative polymerization of maleimide derivatives. These polymaleimide derivatives can be active catalysts for the selective oxidation of heterocyclic compounds to quinoline and indole via the recycling of -C=O and -C-OH groups, which was confirmed by tracing the reaction with GC-MS using maleimide as the catalyst and by FT-IR analysis with polymaleimide as the catalyst. These results might promote the development of heterogeneous catalysts with molecularly defined single active sites exhibiting a comparable activity to homogeneous catalysts.

  3. Phosphoric acids as amplifiers of molecular chirality in liquid crystalline media

    NARCIS (Netherlands)

    Eelkema, R; Feringa, BL

    2006-01-01

    A new system for the double amplification of the molecular chirality of simple chiral amines in achiral liquid crystalline media is described. It involves a conformationally flexible phosphoric acid based receptor that by binding to chiral amines induces chirality in the liquid crystalline matrix.

  4. Tumor microvascular changes in antiangiogenic treatment : Assessment by magnetic resonance contrast media of different molecular weights

    NARCIS (Netherlands)

    Turetschek, K; Preda, A; Novikov, [No Value; Brasch, RC; Weinmann, HJ; Wunderbaldinger, P; Roberts, TPL

    Purpose: To test magnetic resonance (MR) contrast media of different molecular weights (MWs) for their potential to characterize noninvasively microvascular changes in an experimental tumor treatment model. Materials and Methods: MD-MBA-435, a poorly differentiated human breast cancer cell line, was

  5. Macrotransport processes: Brownian tracers as stochastic averagers in effective medium theories of heterogeneous media

    International Nuclear Information System (INIS)

    Brenner, H.

    1991-01-01

    Macrotransport processes (generalized Taylor dispersion phenomena) constitute coarse-grained descriptions of comparable convective diffusive-reactive microtransport processes, the latter supposed governed by microscale linear constitutive equations and boundary conditions, but characterized by spatially nonuniform phenomenological coefficients. Following a brief review of existing applications of the theory, the author focuses - by way of background information-upon the original (and now classical) Taylor - Aris dispersion problem, involving the combined convective and molecular diffusive transport of a point-size Brownian solute molecule (tracer) suspended in a Poiseuille solvent flow within a circular tube. A series of elementary generalizations of this prototype problem to chromatographic-like solute transport processes in tubes is used to illustrate some novel statistical-physical features. These examples emphasize the fact that a solute molecule may, on average, move axially down the tube at a different mean velocity (either larger or smaller) than that of a solvent molecule. Moreover, this solute molecule may suffer axial dispersion about its mean velocity at a rate greatly exceeding that attributable to its axial molecular diffusion alone. Such chromatographic anomalies represent novel macroscale non-linearities originating from physicochemical interactions between spatially inhomogeneous convective-diffusive-reactive microtransport processes

  6. Simulation results for a multirate mass transfer modell for immiscible displacement of two fluids in highly heterogeneous porous media

    Science.gov (United States)

    Tecklenburg, Jan; Neuweiler, Insa; Dentz, Marco; Carrera, Jesus; Geiger, Sebastian

    2013-04-01

    Flow processes in geotechnical applications do often take place in highly heterogeneous porous media, such as fractured rock. Since, in this type of media, classical modelling approaches are problematic, flow and transport is often modelled using multi-continua approaches. From such approaches, multirate mass transfer models (mrmt) can be derived to describe the flow and transport in the "fast" or mobile zone of the medium. The porous media is then modeled with one mobile zone and multiple immobile zones, where the immobile zones are connected to the mobile zone by single rate mass transfer. We proceed from a mrmt model for immiscible displacement of two fluids, where the Buckley-Leverett equation is expanded by a sink-source-term which is nonlocal in time. This sink-source-term models exchange with an immobile zone with mass transfer driven by capillary diffusion. This nonlinear diffusive mass transfer can be approximated for particular imbibition or drainage cases by a linear process. We present a numerical scheme for this model together with simulation results for a single fracture test case. We solve the mrmt model with the finite volume method and explicit time integration. The sink-source-term is transformed to multiple single rate mass transfer processes, as shown by Carrera et. al. (1998), to make it local in time. With numerical simulations we studied immiscible displacement in a single fracture test case. To do this we calculated the flow parameters using information about the geometry and the integral solution for two phase flow by McWorther and Sunnada (1990). Comparision to the results of the full two dimensional two phase flow model by Flemisch et. al. (2011) show good similarities of the saturation breakthrough curves. Carrera, J., Sanchez-Vila, X., Benet, I., Medina, A., Galarza, G., and Guimera, J.: On matrix diffusion: formulations, solution methods and qualitative effects, Hydrogeology Journal, 6, 178-190, 1998. Flemisch, B., Darcis, M

  7. Numerical modelling of two phase flow with hysteresis in heterogeneous porous media

    Energy Technology Data Exchange (ETDEWEB)

    Abreu, E. [Instituto Nacional de Matematica Pura e Aplicada (IMPA), Rio de Janeiro, RJ (Brazil); Furtado, F.; Pereira, F. [University of Wyoming, Laramie, WY (United States). Dept. of Mathematicsatics; Souza, G. [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil)

    2008-07-01

    Numerical simulators are necessary for the understanding of multiphase flow in porous media in order to optimize hydrocarbon recovery. In this work, the immiscible flow of two incompressible phases, a problem very common in waterflooding of petroleum reservoirs, is considered and numerical simulation techniques are presented. The system of equations which describe this type of flow form a coupled, highly nonlinear system of time-dependent partial differential equations (PDEs). The equation for the saturation of the invading fluid is a convection-dominated, degenerate parabolic PDE whose solutions typically exhibit sharp fronts (i.e., internal layers with strong gradients) and is very difficult to approximate numerically. It is well known that accurate modeling of convective and diffusive processes is one of the most daunting tasks in the numerical approximation of PDEs. Particularly difficult is the case where convection dominates diffusion. Specifically, we consider the injection problem for a model of two-phase (water/oil) flow in a core sample of porous rock, taking into account hysteresis effects in the relative permeability of the oil phase. (author)

  8. Two-dimensional pencil beam scaling: an improved proton dose algorithm for heterogeneous media

    International Nuclear Information System (INIS)

    Szymanowski, Hanitra; Oelfke, Uwe

    2002-01-01

    New dose delivery techniques with proton beams, such as beam spot scanning or raster scanning, require fast and accurate dose algorithms which can be applied for treatment plan optimization in clinically acceptable timescales. The clinically required accuracy is particularly difficult to achieve for the irradiation of complex, heterogeneous regions of the patient's anatomy. Currently applied fast pencil beam dose calculations based on the standard inhomogeneity correction of pathlength scaling often cannot provide the accuracy required for clinically acceptable dose distributions. This could be achieved with sophisticated Monte Carlo simulations which are still unacceptably time consuming for use as dose engines in optimization calculations. We therefore present a new algorithm for proton dose calculations which aims to resolve the inherent problem between calculation speed and required clinical accuracy. First, a detailed derivation of the new concept, which is based on an additional scaling of the lateral proton fluence is provided. Then, the newly devised two-dimensional (2D) scaling method is tested for various geometries of different phantom materials. These include standard biological tissues such as bone, muscle and fat as well as air. A detailed comparison of the new 2D pencil beam scaling with the current standard pencil beam approach and Monte Carlo simulations, performed with GEANT, is presented. It was found that the new concept proposed allows calculation of absorbed dose with an accuracy almost equal to that achievable with Monte Carlo simulations while requiring only modestly increased calculation times in comparison to the standard pencil beam approach. It is believed that this new proton dose algorithm has the potential to significantly improve the treatment planning outcome for many clinical cases encountered in highly conformal proton therapy. (author)

  9. A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu [Department of Physics, East Carolina University, Greenville, North Carolina 27858 (United States); Kim, Jong Oh [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Yeo, Inhwan [Department of Radiation Medicine, Loma Linda University Medical Center, Loma Linda, California 92354 (United States)

    2016-05-15

    Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate the model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously

  10. Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces.

    Science.gov (United States)

    Wei, Xingfei; Zhang, Teng; Luo, Tengfei

    2017-10-04

    Thermal transport across hard-soft interfaces is critical to many modern applications, such as composite materials, thermal management in microelectronics, solar-thermal phase transition, and nanoparticle-assisted hyperthermia therapeutics. In this study, we use equilibrium molecular dynamics (EMD) simulations combined with the Green-Kubo method to study how molecularly heterogeneous structures of the self-assembled monolayer (SAM) affect the thermal transport across the interfaces between the SAM-functionalized gold and organic liquids (hexylamine, propylamine and hexane). We focus on a practically synthesizable heterogeneous SAM featuring alternating short and long molecular chains. Such a structure is found to improve the thermal conductance across the hard-soft interface by 46-68% compared to a homogeneous nonpolar SAM. Through a series of further simulations and analyses, it is found that the root reason for this enhancement is the penetration of the liquid molecules into the spaces between the long SAM molecule chains, which increase the effective contact area. Such an effect is similar to the fins used in macroscopic heat exchanger. This "molecular fin" structure from the heterogeneous SAM studied in this work provides a new general route for enhancing thermal transport across hard-soft material interfaces.

  11. Pore-network model of evaporation-induced salt precipitation in porous media: The effect of correlations and heterogeneity

    Science.gov (United States)

    Dashtian, Hassan; Shokri, Nima; Sahimi, Muhammad

    2018-02-01

    Salt transport and precipitation in porous media constitute a set of complex and fascinating phenomena that are of considerable interest to several important problems, ranging from storage of CO2 in geological formations, to soil fertility, and protection of pavements and roads, as well as historical monuments. The phenomena occur at the pore scale and are greatly influenced by the heterogeneity of the pore space morphology. We present a pore-network (PN) model to study the phenomena. Vapor diffusion, capillary effect at the brine-vapor interface, flow of brine, and transport of salt and its precipitation in the pores that plug the pores partially or completely are all accounted for. The drying process is modeled by the invasion percolation, while transport of salt in brine is accounted for by the convective-diffusion equation. We demonstrate that the drying patterns, the clustering and connectivity of the pore throats in which salt precipitation occurs, the saturation distribution, and the drying rate are all strongly dependent upon the pore-size distribution, the correlations among the pore sizes, and the anisotropy of the pore space caused by stratification that most natural porous media contain. In particular, if the strata are more or less parallel to the direction of injection of the gas that dries out the pore space (air, for example) and/or causes salt precipitation (CO2, for example), the drying rate increases significantly. Moreover, salt tends to precipitate in clusters of neighboring pores that are parallel to the open surface of the porous medium.

  12. Molecular- and nm-scale Investigation of the Structure and Compositional Heterogeneity of Naturally Occurring Ferrihydrite

    Science.gov (United States)

    Cismasu, C.; Michel, F. M.; Stebbins, J. F.; Tcaciuc, A. P.; Brown, G. E.

    2008-12-01

    methods to study such naturally occurring nanomaterials, both at the molecular- and nm-scale. This work provides structural information at the short-, medium- and long- range, as well as evidence of compositional heterogeneity, and mineral/organic matter associations.

  13. Prediction of molecular alignment of nucleic acids in aligned media

    International Nuclear Information System (INIS)

    Wu Bin; Petersen, Michael; Girard, Frederic; Tessari, Marco; Wijmenga, Sybren S.

    2006-01-01

    We demonstrate - using the data base of all deposited DNA and RNA structures aligned in Pf1-medium and RDC refined - that for nucleic acids in a Pf1-medium the electrostatic alignment tensor can be predicted reliably and accurately via a simple and fast calculation based on the gyration tensor spanned out by the phosphodiester atoms. The rhombicity is well predicted over its full range from 0 to 0.66, while the alignment tensor orientation is predicted correctly for rhombicities up to ca. 0.4, for larger rhombicities it appears to deviate somewhat more than expected based on structural noise and measurement error. This simple analytical approach is based on the Debye-Huckel approximation for the electrostatic interaction potential, valid at distances sufficiently far away from a poly-ionic charged surface, a condition naturally enforced when the charge of alignment medium and solute are of equal sign, as for nucleic acids in a Pf1-phage medium. For the usual salt strengths and nucleic acid sizes, the Debye-Huckel screening length is smaller than the nucleic acid size, but large enough for the collective of Debye-Huckel spheres to encompass the whole molecule. The molecular alignment is then purely electrostatic, but it's functional form is under these conditions similar to that for steric alignment. The proposed analytical expression allows for very fast calculation of the alignment tensor and hence RDCs from the conformation of the nucleic acid molecule. This information provides opportunities for improved structure determination of nucleic acids, including better assessment of dynamics in (multi-domain) nucleic acids and the possibility to incorporate alignment tensor prediction from shape directly into the structure calculation process. The procedures are incorporated into MATLAB scripts, which are available on request

  14. Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

    International Nuclear Information System (INIS)

    Koperwas, K.; Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M.

    2015-01-01

    In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition

  15. Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

    Energy Technology Data Exchange (ETDEWEB)

    Koperwas, K., E-mail: kkoperwas@us.edu.pl; Grzybowski, A.; Grzybowska, K.; Wojnarowska, Z.; Paluch, M. [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Silesian Center for Education and Interdisciplinary Research, 75 Pulku Piechoty 1A, 41-500 Chorzow (Poland)

    2015-07-14

    In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since this relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition.

  16. Influence of ionizing radiation on synthesis and molecular heterogeneity of catalase in tissue culture of Rauwolfia serpentina

    International Nuclear Information System (INIS)

    Komov, V.P.; Bespalova, E.V.; Strelkova, M.A.

    1998-01-01

    Changes in activity and molecular heterogeneity of catalase in tissue culture of Rauwolfia serpentina following irradiation in early growth period at the doses of 8 and 50 Gy has been studied. Ionizing radiation accelerate the synthesis and degradation rates of catalase and total protein. A comparative study of changes in enzyme and protein turnover during growth on irradiated and non-irradiated medium has been made [ru

  17. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang, E-mail: byx@sdu.edu.cn [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying π{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO{sub 2}{sup −} oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup −} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup −} through formation of O⋯H–O H–bond(s), but also on the C atom, through formation of a C⋯H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup −} anion in the first hydration shell is about 4∼7. No dimer-core (C{sub 2}O{sub 4}{sup −}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics

  18. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2-H2O systems.

    Science.gov (United States)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO2-H2O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO2-H2O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO2 molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO2, an EE can stably reside in the empty, low-lying π(*) orbital of a CO2 molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO2 (-) oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO2-bound solvated EE in [CO2(H2O)n](-) systems. Interestingly, hydration occurs not only on the O atoms of the core CO2 (-) through formation of O⋯H-O H-bond(s), but also on the C atom, through formation of a C⋯H-O H-bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H-O H-bonds, and vice versa. The number of water molecules associated with the CO2 (-) anion in the first hydration shell is about 4∼7. No dimer-core (C2O4 (-)) and core-switching were observed in the double CO2 aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO2-H2O media.

  19. Numerical study of compositional compressible degenerate two-phase flow in saturated–unsaturated heterogeneous porous media

    KAUST Repository

    Saad, Ali S.; Saad, Bilal Mohammed; Saad, Mazen

    2016-01-01

    We study the convergence of a combined finite volume-nonconforming finite element scheme on general meshes for a partially miscible two-phase flow model in anisotropic porous media. This model includes capillary effects and exchange between the phases. The diffusion term, which can be anisotropic and heterogeneous, is discretized by piecewise linear nonconforming triangular finite elements. The other terms are discretized by means of a cell-centered finite volume scheme on a dual mesh. The relative permeability of each phase is decentered according to the sign of the velocity at the dual interface. The convergence of the scheme is proved thanks to an estimate on the two pressures which allows to show estimates on the discrete time and compactness results in the case of degenerate relative permeabilities. A key point in the scheme is to use particular averaging formula for the dissolution function arising in the diffusion term. We show also a simulation of hydrogen production in nuclear waste management. Numerical results are obtained by in-house numerical code. © 2015 Elsevier Ltd.

  20. Approximations for transport parameters and self-averaging properties for point-like injections in heterogeneous media

    International Nuclear Information System (INIS)

    Eberhard, Jens

    2004-01-01

    We focus on transport parameters in heterogeneous media with a flow modelled by an ensemble of periodic and Gaussian random fields. The parameters are determined by ensemble averages. We study to what extent these averages represent the behaviour in a single realization. We calculate the centre-of-mass velocity and the dispersion coefficient using approximations based on a perturbative expansion for the transport equation, and on the iterative solution of the Langevin equation. Compared with simulations, the perturbation theory reproduces the numerical results only poorly, whereas the iterative solution yields good results. Using these approximations, we investigate the self-averaging properties. The ensemble average of the velocity characterizes the behaviour of a realization for large times in both ensembles. The dispersion coefficient is not self-averaging in the ensemble of periodic fields. For the Gaussian ensemble the asymptotic dispersion coefficient is self-averaging. For finite times, however, the fluctuations are so large that the average does not represent the behaviour in a single realization

  1. Bayesian uncertainty quantification for flows in heterogeneous porous media using reversible jump Markov chain Monte Carlo methods

    KAUST Repository

    Mondal, A.

    2010-03-01

    In this paper, we study the uncertainty quantification in inverse problems for flows in heterogeneous porous media. Reversible jump Markov chain Monte Carlo algorithms (MCMC) are used for hierarchical modeling of channelized permeability fields. Within each channel, the permeability is assumed to have a lognormal distribution. Uncertainty quantification in history matching is carried out hierarchically by constructing geologic facies boundaries as well as permeability fields within each facies using dynamic data such as production data. The search with Metropolis-Hastings algorithm results in very low acceptance rate, and consequently, the computations are CPU demanding. To speed-up the computations, we use a two-stage MCMC that utilizes upscaled models to screen the proposals. In our numerical results, we assume that the channels intersect the wells and the intersection locations are known. Our results show that the proposed algorithms are capable of capturing the channel boundaries and describe the permeability variations within the channels using dynamic production history at the wells. © 2009 Elsevier Ltd. All rights reserved.

  2. Numerical study of compositional compressible degenerate two-phase flow in saturated–unsaturated heterogeneous porous media

    KAUST Repository

    Saad, Ali S.

    2016-01-02

    We study the convergence of a combined finite volume-nonconforming finite element scheme on general meshes for a partially miscible two-phase flow model in anisotropic porous media. This model includes capillary effects and exchange between the phases. The diffusion term, which can be anisotropic and heterogeneous, is discretized by piecewise linear nonconforming triangular finite elements. The other terms are discretized by means of a cell-centered finite volume scheme on a dual mesh. The relative permeability of each phase is decentered according to the sign of the velocity at the dual interface. The convergence of the scheme is proved thanks to an estimate on the two pressures which allows to show estimates on the discrete time and compactness results in the case of degenerate relative permeabilities. A key point in the scheme is to use particular averaging formula for the dissolution function arising in the diffusion term. We show also a simulation of hydrogen production in nuclear waste management. Numerical results are obtained by in-house numerical code. © 2015 Elsevier Ltd.

  3. Adaptive mesh refinement for a finite volume method for flow and transport of radionuclides in heterogeneous porous media

    International Nuclear Information System (INIS)

    Amaziane, Brahim; Bourgeois, Marc; El Fatini, Mohamed

    2014-01-01

    In this paper, we consider adaptive numerical simulation of miscible displacement problems in porous media, which are modeled by single phase flow equations. A vertex-centred finite volume method is employed to discretize the coupled system: the Darcy flow equation and the diffusion-convection concentration equation. The convection term is approximated with a Godunov scheme over the dual finite volume mesh, whereas the diffusion-dispersion term is discretized by piecewise linear conforming finite elements. We introduce two kinds of indicators, both of them of residual type. The first one is related to time discretization and is local with respect to the time discretization: thus, at each time, it provides an appropriate information for the choice of the next time step. The second is related to space discretization and is local with respect to both the time and space variable and the idea is that at each time it is an efficient tool for mesh adaptivity. An error estimation procedure evaluates where additional refinement is needed and grid generation procedures dynamically create or remove fine-grid patches as resolution requirements change. The method was implemented in the software MELODIE, developed by the French Institute for Radiological Protection and Nuclear Safety (IRSN, Institut de Radioprotection et de Surete Nucleaire). The algorithm is then used to simulate the evolution of radionuclide migration from the waste packages through a heterogeneous disposal, demonstrating its capability to capture complex behavior of the resulting flow. (authors)

  4. Some current methods to represent the heterogeneity of natural media in hydrogeology

    Science.gov (United States)

    de Marsily, G.; Delay, F.; Teles, V.; Schafmeister, M. T.

    We have known for a long time that the material properties of the subsurface are highly variable in space. We have learned that this variability is due to the extreme complexity and variation with time of processes responsible for the formation of the earth's crust, from plate tectonics to erosion, sediment transport, and deposition, as well as to mechanical, climatic, and diagenetic effects. As geologists, we learned how to "read" this complex history in the rocks and how to try to extrapolate in space what we have understood. As physicists, we then learned that to study flow processes in such media we must apply the laws of continuum mechanics. As mathematicians using analytical methods, we learned that we must simplify by dividing this complex continuum into a small number of units, such as aquifers and aquitards, and describe their properties by (constant) equivalent values. In recent years, as numerical modelers, we learned that we now have the freedom to "discretize" this complex reality and describe it as an ensemble of small homogeneous boxes of continuous media, each of which can have different properties. How do we use this freedom? Is there a need for it? If the answer is "yes," how can we assign different rock-property values to thousands or even millions of such little boxes in our models, to best represent reality, and include confidence levels for each selected rock property? As a tribute to Professor Eugene S. Simpson, with whom the first author of this paper often discussed these questions, we present an overview of three techniques that focus on one property, the rock permeability. We explain the motivation for describing spatial variability and illustrate how to do so by the geostatistical method, the Boolean method, and the genetic method. We discuss their advantages and disadvantages and indicate their present state of development. This is an active field of research and space is limited, so the review is certain to be incomplete, but we hope

  5. Media optimization for elevated molecular weight and mass production of pigment-free pullulan.

    Science.gov (United States)

    Yu, Xiaoliu; Wang, Yulei; Wei, Gongyuan; Dong, Yingying

    2012-07-01

    In this study, an Aureobasidium pullulans SZU 1001 mutant, deficient in pigment production, was screened by complex UV and γ-ray mutagenesis. Medium composition optimization for increased pullulan molecular weight and production was conducted using this mutant. Six nutrients: yeast extract, (NH4)2SO4, K2HPO4, NaCl, MgSO4·7H2O and CaCl2 were detected within pullulan production in flasks. It is shown that NaCl and K2HPO4 have significant influences on molecular weight of pullulan, while yeast extract and (NH4)2SO4 significantly affect pullulan yield. To achieve a higher molecular weight and more efficient pullulan production, a response surface methodology approach was introduced to predict an optimal nutrient combination. A molecular weight of 5.74 × 10(6) and pullulan yield on glucose of 51.30% were obtained under batch pullulan fermentation with the optimized media, which increased molecular weight and pullulan production by 97.25% and 11.04%, respectively compared with the control media. Copyright © 2012 Elsevier Ltd. All rights reserved.

  6. Integration of heterogeneous molecular networks to unravel gene-regulation in Mycobacterium tuberculosis

    NARCIS (Netherlands)

    Dam, van J.C.J.; Schaap, P.J.; Martins dos Santos, V.A.P.; Suarez Diez, M.

    2014-01-01

    Background: Different methods have been developed to infer regulatory networks from heterogeneous omics datasets and to construct co-expression networks. Each algorithm produces different networks and efforts have been devoted to automatically integrate them into consensus sets. However each

  7. Adaptive mixed-hybrid and penalty discontinuous Galerkin method for two-phase flow in heterogeneous media

    KAUST Repository

    Hou, Jiangyong

    2016-02-05

    In this paper, we present a hybrid method, which consists of a mixed-hybrid finite element method and a penalty discontinuous Galerkin method, for the approximation of a fractional flow formulation of a two-phase flow problem in heterogeneous media with discontinuous capillary pressure. The fractional flow formulation is comprised of a wetting phase pressure equation and a wetting phase saturation equation which are coupled through a total velocity and the saturation affected coefficients. For the wetting phase pressure equation, the continuous mixed-hybrid finite element method space can be utilized due to a fundamental property that the wetting phase pressure is continuous. While it can reduce the computational cost by using less degrees of freedom and avoiding the post-processing of velocity reconstruction, this method can also keep several good properties of the discontinuous Galerkin method, which are important to the fractional flow formulation, such as the local mass balance, continuous normal flux and capability of handling the discontinuous capillary pressure. For the wetting phase saturation equation, the penalty discontinuous Galerkin method is utilized due to its capability of handling the discontinuous jump of the wetting phase saturation. Furthermore, an adaptive algorithm for the hybrid method together with the centroidal Voronoi Delaunay triangulation technique is proposed. Five numerical examples are presented to illustrate the features of proposed numerical method, such as the optimal convergence order, the accurate and efficient velocity approximation, and the applicability to the simulation of water flooding in oil field and the oil-trapping or barrier effect phenomena.

  8. Adaptive mixed-hybrid and penalty discontinuous Galerkin method for two-phase flow in heterogeneous media

    KAUST Repository

    Hou, Jiangyong; Chen, Jie; Sun, Shuyu; Chen, Zhangxin

    2016-01-01

    In this paper, we present a hybrid method, which consists of a mixed-hybrid finite element method and a penalty discontinuous Galerkin method, for the approximation of a fractional flow formulation of a two-phase flow problem in heterogeneous media with discontinuous capillary pressure. The fractional flow formulation is comprised of a wetting phase pressure equation and a wetting phase saturation equation which are coupled through a total velocity and the saturation affected coefficients. For the wetting phase pressure equation, the continuous mixed-hybrid finite element method space can be utilized due to a fundamental property that the wetting phase pressure is continuous. While it can reduce the computational cost by using less degrees of freedom and avoiding the post-processing of velocity reconstruction, this method can also keep several good properties of the discontinuous Galerkin method, which are important to the fractional flow formulation, such as the local mass balance, continuous normal flux and capability of handling the discontinuous capillary pressure. For the wetting phase saturation equation, the penalty discontinuous Galerkin method is utilized due to its capability of handling the discontinuous jump of the wetting phase saturation. Furthermore, an adaptive algorithm for the hybrid method together with the centroidal Voronoi Delaunay triangulation technique is proposed. Five numerical examples are presented to illustrate the features of proposed numerical method, such as the optimal convergence order, the accurate and efficient velocity approximation, and the applicability to the simulation of water flooding in oil field and the oil-trapping or barrier effect phenomena.

  9. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed; Kadoura, Ahmad Salim; Sun, Shuyu

    2016-01-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation

  10. Panel 4: Recent Advances in Otitis Media in Molecular Biology, Biochemistry, Genetics, and Animal Models

    Science.gov (United States)

    Li, Jian-Dong; Hermansson, Ann; Ryan, Allen F.; Bakaletz, Lauren O.; Brown, Steve D.; Cheeseman, Michael T.; Juhn, Steven K.; Jung, Timothy T. K.; Lim, David J.; Lim, Jae Hyang; Lin, Jizhen; Moon, Sung-Kyun; Post, J. Christopher

    2014-01-01

    Background Otitis media (OM) is the most common childhood bacterial infection and also the leading cause of conductive hearing loss in children. Currently, there is an urgent need for developing novel therapeutic agents for treating OM based on full understanding of molecular pathogenesis in the areas of molecular biology, biochemistry, genetics, and animal model studies in OM. Objective To provide a state-of-the-art review concerning recent advances in OM in the areas of molecular biology, biochemistry, genetics, and animal model studies and to discuss the future directions of OM studies in these areas. Data Sources and Review Methods A structured search of the current literature (since June 2007). The authors searched PubMed for published literature in the areas of molecular biology, biochemistry, genetics, and animal model studies in OM. Results Over the past 4 years, significant progress has been made in the areas of molecular biology, biochemistry, genetics, and animal model studies in OM. These studies brought new insights into our understanding of the molecular and biochemical mechanisms underlying the molecular pathogenesis of OM and helped identify novel therapeutic targets for OM. Conclusions and Implications for Practice Our understanding of the molecular pathogenesis of OM has been significantly advanced, particularly in the areas of inflammation, innate immunity, mucus overproduction, mucosal hyperplasia, middle ear and inner ear interaction, genetics, genome sequencing, and animal model studies. Although these studies are still in their experimental stages, they help identify new potential therapeutic targets. Future preclinical and clinical studies will help to translate these exciting experimental research findings into clinical applications. PMID:23536532

  11. Numerical modeling of macrodispersion in heterogeneous media: a comparison of multi-Gaussian and non-multi-Gaussian models

    Science.gov (United States)

    Wen, Xian-Huan; Gómez-Hernández, J. Jaime

    1998-03-01

    The macrodispersion of an inert solute in a 2-D heterogeneous porous media is estimated numerically in a series of fields of varying heterogeneity. Four different random function (RF) models are used to model log-transmissivity (ln T) spatial variability, and for each of these models, ln T variance is varied from 0.1 to 2.0. The four RF models share the same univariate Gaussian histogram and the same isotropic covariance, but differ from one another in terms of the spatial connectivity patterns at extreme transmissivity values. More specifically, model A is a multivariate Gaussian model for which, by definition, extreme values (both high and low) are spatially uncorrelated. The other three models are non-multi-Gaussian: model B with high connectivity of high extreme values, model C with high connectivity of low extreme values, and model D with high connectivities of both high and low extreme values. Residence time distributions (RTDs) and macrodispersivities (longitudinal and transverse) are computed on ln T fields corresponding to the different RF models, for two different flow directions and at several scales. They are compared with each other, as well as with predicted values based on first-order analytical results. Numerically derived RTDs and macrodispersivities for the multi-Gaussian model are in good agreement with analytically derived values using first-order theories for log-transmissivity variance up to 2.0. The results from the non-multi-Gaussian models differ from each other and deviate largely from the multi-Gaussian results even when ln T variance is small. RTDs in non-multi-Gaussian realizations with high connectivity at high extreme values display earlier breakthrough than in multi-Gaussian realizations, whereas later breakthrough and longer tails are observed for RTDs from non-multi-Gaussian realizations with high connectivity at low extreme values. Longitudinal macrodispersivities in the non-multi-Gaussian realizations are, in general, larger than

  12. Molecular dynamics in porous media studied by nuclear magnetic resonance techniques

    International Nuclear Information System (INIS)

    Mattea, C.

    2006-01-01

    Field cycling NMR relaxometry was used to study dynamics of fluids under confinement in different scenarios: fluids flowing through porous media, fluids partially filling porous media and polymer melts in nanoscopic pores. Diffusion in partially filled porous media was also studied with the aid of an NMR diffusometry technique. It is shown that hydrodynamic flow influences the spin-lattice relaxation rate of water confined in mesoscopic porous media under certain conditions. The effect is predicted by an analytical theory and Monte Carlo simulations, and confirmed experimentally by field-cycling NMR relaxometry. Field-cycling NMR relaxometry has been applied to polar and non polar adsorbates in partially filled silica porous glasses. The dependence of the spin-lattice relaxation rate on the filling degree shows that limits for slow and fast exchange between different phases can be distinguished and identified depending on the pore size and polarity of the solvents. Diffusion in the same unsaturated systems was studied with the aid of NMR diffusometry technique. The effective diffusion coefficient of solvents with different polarities displays opposite tendencies as a function of the liquid content. A two-phase fast exchange model including Knudsen and ordinary diffusion and different effective tortuosities is presented accounting for these phenomena. In the case of polymer melts confined in narrow artificial tubes of a porous solid matrix with variable diameter (9 to 57 nm), the characteristics of reptation were experimentally verified using proton field cycling NMR relaxometry technique. This observation is independent of the molecular mass and pore size. In bulk, the same polymer melts show either Rouse or renormalized Rouse dynamics, depending on the molecular mass. The polymers under confinement show features specific for reptation even with a pore diameter 15 times larger than the Flory radius while bulk melts of the same polymers do not. (orig.)

  13. Polymerization of aliphatic alkynes with heterogeneous Mo catalysts supported on mesoporous molecular sieves

    Czech Academy of Sciences Publication Activity Database

    Balcar, Hynek; Topka, Pavel; Sedláček, J.; Zedník, J.; Čejka, Jiří

    2008-01-01

    Roč. 46, č. 7 (2008), s. 2593-2599 ISSN 0887-624X R&D Projects: GA ČR GA203/05/2194; GA AV ČR IAA4040411; GA AV ČR KAN100400701 Institutional research plan: CEZ:AV0Z40400503 Keywords : alkyne polymerization * conjugated polymers * metathesis * Mo heterogeneous catalysts Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.821, year: 2008

  14. Calculation of breaking radiation dose fields in heterogenous media by a method of the transformation of axial distribution

    International Nuclear Information System (INIS)

    Mil'shtejn, R.S.

    1988-01-01

    Analysis of dose fields in a heterogeneous tissue equivalent medium has shown that dose distributions have radial symmetry and can be described by a curve of axial distribution with renormalization of maximum ionization depth. A method of the calculation of a dose field in a heterogeneous medium using the principle of radial symmetry is presented

  15. A multi-scale computational scheme for anisotropic hydro-mechanical couplings in saturated heterogeneous porous media

    NARCIS (Netherlands)

    Mercatoris, B.C.N.; Massart, T.J.; Sluys, L.J.

    2013-01-01

    This contribution discusses a coupled two-scale framework for hydro-mechanical problems in saturated heterogeneous porous geomaterials. The heterogeneous nature of such materials can lead to an anisotropy of the hydro-mechanical couplings and non-linear effects. Based on an assumed model of the

  16. Laser-assisted molecular orientation in gaseous media: new possibilities and applications

    International Nuclear Information System (INIS)

    Zhdanov, Dmitry V; Zadkov, Victor N

    2009-01-01

    It was shown recently by us that an isotropic distribution of molecules in gaseous media can be drastically effected via their orientation-dependent selective excitation by a strong femtosecond multicomponent laser pulse. In the present paper, we analyze the specific effects accompanying the dynamical orientation of molecules driven this way. It is demonstrated that the peculiarities of the post-pulse transient angular distribution of molecules allow original proposals for the generation of pulsed terahertz radiation and also for the determination of the molecular rotational constants.

  17. A Decade of Development of Chromogenic Culture Media for Clinical Microbiology in an Era of Molecular Diagnostics.

    Science.gov (United States)

    Perry, John D

    2017-04-01

    In the last 25 years, chromogenic culture media have found widespread application in diagnostic clinical microbiology. In the last decade, the range of media available to clinical laboratories has expanded greatly, allowing specific detection of additional pathogens, including Pseudomonas aeruginosa, group B streptococci, Clostridium difficile, Campylobacter spp., and Yersinia enterocolitica. New media have also been developed to screen for pathogens with acquired antimicrobial resistance, including vancomycin-resistant enterococci, carbapenem-resistant Acinetobacter spp., and Enterobacteriaceae with extended-spectrum β-lactamases and carbapenemases. This review seeks to explore the utility of chromogenic media in clinical microbiology, with particular attention given to media that have been commercialized in the last decade. The impact of laboratory automation and complementary technologies such as matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) is also assessed. Finally, the review also seeks to demarcate the role of chromogenic media in an era of molecular diagnostics. © Crown copyright 2017.

  18. Oxytetracycline recovery from aqueous media using computationally designed molecularly imprinted polymers.

    Science.gov (United States)

    Rodríguez-Dorado, Rosalía; Carro, Antonia M; Chianella, Iva; Karim, Kal; Concheiro, Angel; Lorenzo, Rosa A; Piletsky, Sergey; Alvarez-Lorenzo, Carmen

    2016-09-01

    Polymers for recovery/removal of the antimicrobial agent oxytetracycline (OTC) from aqueous media were developed with use of computational design and molecular imprinting. 2-Hydroxyethyl methacrylate, 2-acrylamide-2-methylpropane sulfonic acid (AMPS), and mixtures of the two were chosen according to their predicted affinity for OTC and evaluated as functional monomers in molecularly imprinted polymers and nonimprinted polymers. Two levels of AMPS were tested. After bulk polymerization, the polymers were crushed into particles (200-1000 μm). Pressurized liquid extraction was implemented for template removal with a low amount of methanol (less than 20 mL in each extraction) and a few extractions (12-18 for each polymer) in a short period (20 min per extraction). Particle size distribution, microporous structure, and capacity to rebind OTC from aqueous media were evaluated. Adsorption isotherms obtained from OTC solutions (30-110 mg L(-1)) revealed that the polymers prepared with AMPS had the highest affinity for OTC. The uptake capacity depended on the ionic strength as follows: purified water > saline solution (0.9 % NaCl) > seawater (3.5 % NaCl). Polymer particles containing AMPS as a functional monomer showed a remarkable ability to clean water contaminated with OTC. The usefulness of the stationary phase developed for molecularly imprinted solid-phase extraction was also demonstrated. Graphical Abstract Selection of functional monomers by molecular modeling renders polymer networks suitable for removal of pollutants from contaminated aqueous environments, under either dynamic or static conditions.

  19. Local electric fields and molecular properties in heterogeneous environments through polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2016-01-01

    chemical reference calculations. For the lowest π → π∗ transition in DsRed, inclusion of effective external field effects gives rise to a 1.9- and 3.5-fold reduction in the 1PA and 2PA cross-sections, respectively. The effective external field is, however, strongly influenced by the heterogeneity...... (1PA and 2PA, respectively) properties of PRODAN-methanol clusters as well as the fluorescent protein DsRed. Our results demonstrate the necessity of accounting for both the dynamical reaction field and effective external field contributions to the local field in order to reproduce full quantum...

  20. Resolution of Disulfide Heterogeneity in Nogo Receptor 1 Fusion Proteins by Molecular Engineering

    Energy Technology Data Exchange (ETDEWEB)

    P Weinreb; D Wen; F Qian; C Wildes; E Garber; L Walus; M Jung; J Wang; J Relton; et al.

    2011-12-31

    NgRI (Nogo-66 receptor) is part of a signalling complex that inhibits axon regeneration in the central nervous system. Truncated soluble versions of NgRI have been used successfully to promote axon regeneration in animal models of spinal-cord injury, raising interest in this protein as a potential therapeutic target. The LRR (leucine-rich repeat) regions in NgRI are flanked by N- and C-terminal disulfide-containing 'cap' domains (LRRNT and LRRCT respectively). In the present work we show that, although functionally active, the NgRI(310)-Fc fusion protein contains mislinked and heterogeneous disulfide patterns in the LRRCT domain, and we report the generation of a series of variant molecules specifically designed to prevent this heterogeneity. Using these variants we explored the effects of modifying the NgRI truncation site or the spacing between the NgRI and Fc domains, or replacing cysteines within the NgRI or IgG hinge regions. One variant, which incorporates replacements of Cys{sup 266} and Cys{sup 309} with alanine residues, completely eliminated disulfide scrambling while maintaining functional in vitro and in vivo efficacy. This modified NgRI-Fc molecule represents a significantly improved candidate for further pharmaceutical development, and may serve as a useful model for the optimization of other IgG fusion proteins made from LRR proteins.

  1. Simulating propagation of decomposed elastic waves using low-rank approximate mixed-domain integral operators for heterogeneous transversely isotropic media

    KAUST Repository

    Cheng, Jiubing

    2014-08-05

    In elastic imaging, the extrapolated vector fields are decomposed into pure wave modes, such that the imaging condition produces interpretable images, which characterize reflectivity of different reflection types. Conventionally, wavefield decomposition in anisotropic media is costly as the operators involved is dependent on the velocity, and thus not stationary. In this abstract, we propose an efficient approach to directly extrapolate the decomposed elastic waves using lowrank approximate mixed space/wavenumber domain integral operators for heterogeneous transverse isotropic (TI) media. The low-rank approximation is, thus, applied to the pseudospectral extrapolation and decomposition at the same time. The pseudo-spectral implementation also allows for relatively large time steps in which the low-rank approximation is applied. Synthetic examples show that it can yield dispersionfree extrapolation of the decomposed quasi-P (qP) and quasi- SV (qSV) modes, which can be used for imaging, as well as the total elastic wavefields.

  2. Up-scaling of a two-phase flow model including gravity effect in geological heterogeneous media: application to CO2 sequestration

    International Nuclear Information System (INIS)

    Ngo, Tri-Dat

    2016-01-01

    This work deals with the mathematical modeling and the numerical simulation of the migration under gravity and capillarity effects of the supercritical CO 2 injected into a geological heterogeneous sequestration site. The simulations are performed with the code DuMux. Particularly, we consider the up-scaling, from the cell scale to the reservoir scale, of a two-phase (CO 2 -brine) flow model within a periodic stratified medium made up of horizontal low permeability barriers, continuous or discontinuous. The up-scaling is done by the two-scale asymptotic method. First, we consider perfectly layered media. An homogenized model is developed and validated by numerical simulation for different values of capillary number and the incident flux of CO 2 . The homogenization method is then applied to the case of a two-dimensional medium made up of discontinuous layers. Due to the gravity effect, the CO 2 accumulates under the low permeability layers, which leads to a non-standard local mathematical problem. This stratification is modeled using the gravity current approach. This approach is then extended to the case of semi-permeable strata taking into account the capillarity. The up-scaled model is compared with numerical simulations for different types of layers, with or without capillary pressure, and its limit of validity is discussed in each of these cases. The final part of this thesis is devoted to the study of the parallel computing performances of the code DuMux to simulate the injection and migration of CO 2 in three-dimensional heterogeneous media (layered periodic media, fluvial media and reservoir model SPE 10). (author) [fr

  3. Multi-scale Modeling of Compressible Single-phase Flow in Porous Media using Molecular Simulation

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-05-01

    In this study, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell-centered finite difference method with a non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational time by MC simulations from hours to seconds. In addition, the reweighting and reconstruction scheme, which was originally designed to work with the LJ potential model, is extended to work with a potential model that accounts for the molecular quadrupole moment of fluids with non-spherical molecules such as CO2. The potential model was used to simulate the thermodynamic equilibrium properties for single-phase and two-phase systems using the canonical ensemble and the Gibbs ensemble, respectively. Comparing the simulation results with the experimental data showed that the implemented model has an excellent fit outperforming the standard LJ model. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and Darcy scale in reservoir simulators. This leads to an accurate description of the thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

  4. Deep phenotyping of 89 xeroderma pigmentosum patients reveals unexpected heterogeneity dependent on the precise molecular defect

    Science.gov (United States)

    Fassihi, Hiva; Sethi, Mieran; Fawcett, Heather; Wing, Jonathan; Chandler, Natalie; Mohammed, Shehla; Craythorne, Emma; Morley, Ana M. S.; Lim, Rongxuan; Turner, Sally; Henshaw, Tanya; Garrood, Isabel; Giunti, Paola; Hedderly, Tammy; Abiona, Adesoji; Naik, Harsha; Harrop, Gemma; McGibbon, David; Jaspers, Nicolaas G. J.; Botta, Elena; Nardo, Tiziana; Stefanini, Miria; Young, Antony R.; Sarkany, Robert P. E.; Lehmann, Alan R.

    2016-01-01

    Xeroderma pigmentosum (XP) is a rare DNA repair disorder characterized by increased susceptibility to UV radiation (UVR)-induced skin pigmentation, skin cancers, ocular surface disease, and, in some patients, sunburn and neurological degeneration. Genetically, it is assigned to eight complementation groups (XP-A to -G and variant). For the last 5 y, the UK national multidisciplinary XP service has provided follow-up for 89 XP patients, representing most of the XP patients in the United Kingdom. Causative mutations, DNA repair levels, and more than 60 clinical variables relating to dermatology, ophthalmology, and neurology have been measured, using scoring systems to categorize disease severity. This deep phenotyping has revealed unanticipated heterogeneity of clinical features, between and within complementation groups. Skin cancer is most common in XP-C, XP-E, and XP-V patients, previously considered to be the milder groups based on cellular analyses. These patients have normal sunburn reactions and are therefore diagnosed later and are less likely to adhere to UVR protection. XP-C patients are specifically hypersensitive to ocular damage, and XP-F and XP-G patients appear to be much less susceptible to skin cancer than other XP groups. Within XP groups, different mutations confer susceptibility or resistance to neurological damage. Our findings on this large cohort of XP patients under long-term follow-up reveal that XP is more heterogeneous than has previously been appreciated. Our data now enable provision of personalized prognostic information and management advice for each XP patient, as well as providing new insights into the functions of the XP proteins. PMID:26884178

  5. Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

    KAUST Repository

    Gao, Kai; Fu, Shubin; Gibson, Richard L.; Chung, Eric T.; Efendiev, Yalchin R.

    2015-01-01

    , anisotropic media, where we construct basis functions from multiple local problems for both boundaries and the interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property

  6. Studies on the oligosaccharide heterogeneity of the isoelectric forms of the lower molecular weight acid phosphatase of frog liver.

    Science.gov (United States)

    Kubicz, A; Szalewicz, A; Chrambach, A

    1991-01-01

    1. The lower molecular weight, heterogeneous acid phosphatase (AcPase) from the frog liver (Rana esculenta) containing AcPase I, II, III and IV was separated into enzymatically active components by isoelectric focusing in an immobilized pH gradient. 2. The blotted enzyme bands were characterized by their different binding patterns obtained with the lectins concanavalin A, wheat germ agglutinin (WGA), Lens culinaris hemagglutinin (LcH) and peanut agglutinin (PNA). 3. In situ neuraminidase treatment reduced the staining intensity of some WGA-bands and increased that of PNA-bands. 4. The finding that AcPases I, II, III and IV differ in their carbohydrate chain composition, together with previous results showing different bioactivities of AcPases III and IV, indicates a correlation between the glycosylation state of enzyme forms and their physiological action.

  7. Genetic heterogeneity and minor CYP1B1 involvement in the molecular basis of primary congenital glaucoma in Gypsies.

    Science.gov (United States)

    Sivadorai, P; Cherninkova, S; Bouwer, S; Kamenarova, K; Angelicheva, D; Seeman, P; Hollingsworth, K; Mihaylova, V; Oscar, A; Dimitrova, G; Kaneva, R; Tournev, I; Kalaydjieva, L

    2008-07-01

    Primary congenital glaucoma (PCG) is a genetically heterogeneous disorder of autosomal recessive inheritance, with mutations in the cytochrome P450 1B1 (CYP1B1) gene detected in an average of approximately 50% of cases worldwide. The Roma/Gypsies are considered to be a rare example of a single founder CYP1B1 mutation, E387K (identified in the Slovak Roma), accounting for 100% of disease alleles. Contrary to this concept, unusual genetic heterogeneity was revealed in this study of 21 Gypsy PCG patients from Bulgaria and 715 controls from the general Gypsy population. In our small sample of affected subjects, we identified five different CYP1B1 mutations - four known (E229K, R368H, E387K and R390C) and one novel and potentially pathogenic (F445I), which together accounted for approximately 30% of disease alleles. E387K was rare in both the patient and the control group, indicating that its high frequency in the Slovak Roma is the product of local founder effect not representative of the overall molecular pattern of PCG in the Gypsy population. Data on other Mendelian disorders and on the population genetics of the Gypsies suggest that a true founder mutation is likely to exist and has remained undetected. Our analysis of another candidate gene, MYOC, and the GLC3B and GLC3C loci did not provide support for their involvement. The molecular basis of PCG in the Gypsies is thus unresolved, and diagnostic analyses should be extended beyond the E387K mutation.

  8. Integration of heterogeneous molecular networks to unravel gene-regulation in Mycobacterium tuberculosis.

    Science.gov (United States)

    van Dam, Jesse C J; Schaap, Peter J; Martins dos Santos, Vitor A P; Suárez-Diez, María

    2014-09-26

    Different methods have been developed to infer regulatory networks from heterogeneous omics datasets and to construct co-expression networks. Each algorithm produces different networks and efforts have been devoted to automatically integrate them into consensus sets. However each separate set has an intrinsic value that is diluted and partly lost when building a consensus network. Here we present a methodology to generate co-expression networks and, instead of a consensus network, we propose an integration framework where the different networks are kept and analysed with additional tools to efficiently combine the information extracted from each network. We developed a workflow to efficiently analyse information generated by different inference and prediction methods. Our methodology relies on providing the user the means to simultaneously visualise and analyse the coexisting networks generated by different algorithms, heterogeneous datasets, and a suite of analysis tools. As a show case, we have analysed the gene co-expression networks of Mycobacterium tuberculosis generated using over 600 expression experiments. Regarding DNA damage repair, we identified SigC as a key control element, 12 new targets for LexA, an updated LexA binding motif, and a potential mismatch repair system. We expanded the DevR regulon with 27 genes while identifying 9 targets wrongly assigned to this regulon. We discovered 10 new genes linked to zinc uptake and a new regulatory mechanism for ZuR. The use of co-expression networks to perform system level analysis allows the development of custom made methodologies. As show cases we implemented a pipeline to integrate ChIP-seq data and another method to uncover multiple regulatory layers. Our workflow is based on representing the multiple types of information as network representations and presenting these networks in a synchronous framework that allows their simultaneous visualization while keeping specific associations from the different

  9. Light transport in turbid media with non-scattering, low-scattering and high absorption heterogeneities based on hybrid simplified spherical harmonics with radiosity model.

    Science.gov (United States)

    Yang, Defu; Chen, Xueli; Peng, Zhen; Wang, Xiaorui; Ripoll, Jorge; Wang, Jing; Liang, Jimin

    2013-01-01

    Modeling light propagation in the whole body is essential and necessary for optical imaging. However, non-scattering, low-scattering and high absorption regions commonly exist in biological tissues, which lead to inaccuracy of the existing light transport models. In this paper, a novel hybrid light transport model that couples the simplified spherical harmonics approximation (SPN) with the radiosity theory (HSRM) was presented, to accurately describe light transport in turbid media with non-scattering, low-scattering and high absorption heterogeneities. In the model, the radiosity theory was used to characterize the light transport in non-scattering regions and the SPN was employed to handle the scattering problems, including subsets of low-scattering and high absorption. A Neumann source constructed by the light transport in the non-scattering region and formed at the interface between the non-scattering and scattering regions was superposed into the original light source, to couple the SPN with the radiosity theory. The accuracy and effectiveness of the HSRM was first verified with both regular and digital mouse model based simulations and a physical phantom based experiment. The feasibility and applicability of the HSRM was then investigated by a broad range of optical properties. Lastly, the influence of depth of the light source on the model was also discussed. Primary results showed that the proposed model provided high performance for light transport in turbid media with non-scattering, low-scattering and high absorption heterogeneities.

  10. Molecular heterogeneity of Malassezia pachydermatis through RAPD-PCR = Heterogeneidade molecular da Malassezia pachydermatis através de RAPD-PCR

    Directory of Open Access Journals (Sweden)

    Patrícia da Silva Nascente

    2010-04-01

    Full Text Available Several methodologies in molecular biology have been used in theinvestigation of Malassezia pachydermatis and its differentiation into subtypes. Recent molecular research of this species includes the use of samples isolated from canine otitis externa and dermatitis, as well as from healthy animals, having in view an epidemiologicalstudy of the yeast. The aim of this study was to identify molecular differences in M. pachydermatis samples isolated from dogs with otitis externa. The M. pachydermatis strains were analyzed by means of the Random Amplification Primer DNA - Polimerase Chain Reaction (RAPD–PCR for molecular heterogeneity research. DNA extraction was carried out with phenol-chloroform and the RAPD technique using the AGAATCCGCC primer. A variation was observed in the number and arrangement of the bands among the 49 studied isolates, grouped into nine patterns. Isolate groupings were not found to be related to animal breed, age or sex. It was concluded that M. pachydermatis has differences in its molecular profile, as shown by the molecular technique (RAPD – PCR, which allows isolates to be classified into nine subtypes.Várias metodologias em biologia molecular têm sido aplicadas para estudar a M. pachydermatis diferenciando-a em subgrupos. Recentemente utiliza-se a investigação molecular desta espécie isolada de otite externa e dermatite, e também de isolados da mesma de animais hígidos, para um estudo epidemiológico da levedura. O objetivo deste trabalho foi identificar diferenças moleculares entre isolados de M. pachydermatis obtidos de casos de otite externa canina. Para isto, amostras da levedura provenientes de cães com esta enfermidade foram estudadas através da técnica de Polimorfismo de DNA Amplificado aoAcaso - Reação da Polimerase em Cadeia (RAPD–PCR para pesquisa de heterogeneidade molecular. A extração de DNA foi realizada no processo fenol-cloroformio e a técnica de RAPD foi estudada com o primer

  11. Effect of surface free energies on the heterogeneous nucleation of water droplet: A molecular dynamics simulation approach

    Energy Technology Data Exchange (ETDEWEB)

    Xu, W.; Lan, Z.; Peng, B. L.; Wen, R. F.; Ma, X. H., E-mail: xuehuma@dlut.edu.cn [Liaoning Provincial Key Laboratory of Clean Utilization of Chemical Resources, Institute of Chemical Engineering, Dalian University of Technology, Dalian 116024 (China)

    2015-02-07

    Heterogeneous nucleation of water droplet on surfaces with different solid-liquid interaction intensities is investigated by molecular dynamics simulation. The interaction potentials between surface atoms and vapor molecules are adjusted to obtain various surface free energies, and the nucleation process and wetting state of nuclei on surfaces are investigated. The results indicate that near-constant contact angles are already established for nano-scale nuclei on various surfaces, with the contact angle decreasing with solid-liquid interaction intensities linearly. Meanwhile, noticeable fluctuation of vapor-liquid interfaces can be observed for the nuclei that deposited on surfaces, which is caused by the asymmetric forces from vapor molecules. The formation and growth rate of nuclei are increasing with the solid-liquid interaction intensities. For low energy surface, the attraction of surface atoms to water molecules is comparably weak, and the pre-existing clusters can depart from the surface and enter into the bulk vapor phase. The distribution of clusters within the bulk vapor phase becomes competitive as compared with that absorbed on surface. For moderate energy surfaces, heterogeneous nucleation predominates and the formation of clusters within bulk vapor phase is suppressed. The effect of high energy particles that embedded in low energy surface is also discussed under the same simulation system. The nucleation preferably initiates on the high energy particles, and the clusters that formed on the heterogeneous particles are trapped around their original positions instead of migrating around as that observed on smooth surfaces. This feature makes it possible for the heterogeneous particles to act as fixed nucleation sites, and simulation results also suggest that the number of nuclei increases monotonously with the number of high energy particles. The growth of nuclei on high energy particles can be divided into three sub-stages, beginning with the formation

  12. Do goethite surfaces really control the transport and retention of multi-walled carbon nanotubes in chemically heterogeneous porous media?

    Science.gov (United States)

    Transport and retention behavior of multiwalled carbon nanotubes (MWCNTs) was studied in mixtures of negatively charged quartz sand (QS) and positively charged goethite-coated sand (GQS) to assess the role of chemical heterogeneity. The linear equilibrium sorption model provided a good description o...

  13. Coupled enzyme reactions performed in heterogeneous reaction media: experiments and modeling for glucose oxidase and horseradish peroxidase in a PEG/citrate aqueous two-phase system.

    Science.gov (United States)

    Aumiller, William M; Davis, Bradley W; Hashemian, Negar; Maranas, Costas; Armaou, Antonios; Keating, Christine D

    2014-03-06

    The intracellular environment in which biological reactions occur is crowded with macromolecules and subdivided into microenvironments that differ in both physical properties and chemical composition. The work described here combines experimental and computational model systems to help understand the consequences of this heterogeneous reaction media on the outcome of coupled enzyme reactions. Our experimental model system for solution heterogeneity is a biphasic polyethylene glycol (PEG)/sodium citrate aqueous mixture that provides coexisting PEG-rich and citrate-rich phases. Reaction kinetics for the coupled enzyme reaction between glucose oxidase (GOX) and horseradish peroxidase (HRP) were measured in the PEG/citrate aqueous two-phase system (ATPS). Enzyme kinetics differed between the two phases, particularly for the HRP. Both enzymes, as well as the substrates glucose and H2O2, partitioned to the citrate-rich phase; however, the Amplex Red substrate necessary to complete the sequential reaction partitioned strongly to the PEG-rich phase. Reactions in ATPS were quantitatively described by a mathematical model that incorporated measured partitioning and kinetic parameters. The model was then extended to new reaction conditions, i.e., higher enzyme concentration. Both experimental and computational results suggest mass transfer across the interface is vital to maintain the observed rate of product formation, which may be a means of metabolic regulation in vivo. Although outcomes for a specific system will depend on the particulars of the enzyme reactions and the microenvironments, this work demonstrates how coupled enzymatic reactions in complex, heterogeneous media can be understood in terms of a mathematical model.

  14. Monte Carlo simulation of the Leksell Gamma Knife{sup TM}: II. Effects of heterogeneous versus homogeneous media for stereotactic radiosurgery

    Energy Technology Data Exchange (ETDEWEB)

    Moskvin, Vadim; Timmerman, Robert; DesRosiers, Colleen; Randall, Marcus; DesRosiers, Paul; Dittmer, Phil; Papiez, Lech [Department of Radiation Oncology, Indiana University School of Medicine, Indianapolis, 535 Barnhill Dr, RT041, IN 46202-5289 (United States)

    2004-11-07

    The absence of electronic equilibrium in the vicinity of bone-tissue or air-tissue heterogeneity in the head can misrepresent deposited dose with treatment planning algorithms that assume all treatment volume as homogeneous media. In this paper, Monte Carlo simulation (PENELOPE) and measurements with a specially designed heterogeneous phantom were applied to investigate the effect of air-tissue and bone-tissue heterogeneity on dose perturbation with the Leksell Gamma Knife{sup TM}. The dose fall-off near the air-tissue interface caused by secondary electron disequilibrium leads to overestimation of dose by the vendor supplied treatment planning software (GammaPlan{sup TM}) at up to 4 mm from an interface. The dose delivered to the target area away from an air-tissue interface may be underestimated by up to 7% by GammaPlan{sup TM} due to overestimation of attenuation of photon beams passing through air cavities. While the underdosing near the air-tissue interface cannot be eliminated with any plug pattern, the overdosage due to under-attenuation of the photon beams in air cavities can be eliminated by plugging the sources whose beams intersect the air cavity. Little perturbation was observed next to bone-tissue interfaces. Monte Carlo results were confirmed by measurements. This study shows that the employed Monte Carlo treatment planning is more accurate for precise dosimetry of stereotactic radiosurgery with the Leksell Gamma Knife{sup TM} for targets in the vicinity of air-filled cavities.

  15. A Molecular Clock Infers Heterogeneous Tissue Age Among Patients with Barrett's Esophagus.

    Directory of Open Access Journals (Sweden)

    Kit Curtius

    2016-05-01

    Full Text Available Biomarkers that drift differentially with age between normal and premalignant tissues, such as Barrett's esophagus (BE, have the potential to improve the assessment of a patient's cancer risk by providing quantitative information about how long a patient has lived with the precursor (i.e., dwell time. In the case of BE, which is a metaplastic precursor to esophageal adenocarcinoma (EAC, such biomarkers would be particularly useful because EAC risk may change with BE dwell time and it is generally not known how long a patient has lived with BE when a patient is first diagnosed with this condition. In this study we first describe a statistical analysis of DNA methylation data (both cross-sectional and longitudinal derived from tissue samples from 50 BE patients to identify and validate a set of 67 CpG dinucleotides in 51 CpG islands that undergo age-related methylomic drift. Next, we describe how this information can be used to estimate a patient's BE dwell time. We introduce a Bayesian model that incorporates longitudinal methylomic drift rates, patient age, and methylation data from individually paired BE and normal squamous tissue samples to estimate patient-specific BE onset times. Our application of the model to 30 sporadic BE patients' methylomic profiles first exposes a wide heterogeneity in patient-specific BE onset times. Furthermore, independent application of this method to a cohort of 22 familial BE (FBE patients reveals significantly earlier mean BE onset times. Our analysis supports the conjecture that differential methylomic drift occurs in BE (relative to normal squamous tissue and hence allows quantitative estimation of the time that a BE patient has lived with BE.

  16. Correspondence Between One- and Two-Equation Models for Solute Transport in Two-Region Heterogeneous Porous Media

    KAUST Repository

    Davit, Y.; Wood, B. D.; Debenest, G.; Quintard, M.

    2012-01-01

    In this work, we study the transient behavior of homogenized models for solute transport in two-region porous media. We focus on the following three models: (1) a time non-local, two-equation model (2eq-nlt). This model does not rely on time

  17. A numerical formulation using unstructured grids for modeling two-phase flows in porous media considering heterogeneities and capillarity effects

    International Nuclear Information System (INIS)

    Hurtado, F.S.V.; Maliska, C.R.

    2005-01-01

    This paper briefly describes a two-dimensional numerical formulation using unstructured grids, developed for simulating two-phase immiscible displacements in porous media. The Element-based Finite Volume Method (EbFVM) is used for discretizing the model differential equations. (authors)

  18. A numerical formulation using unstructured grids for modeling two-phase flows in porous media considering heterogeneities and capillarity effects

    Energy Technology Data Exchange (ETDEWEB)

    Hurtado, F.S.V.; Maliska, C.R. [Santa Catarina Federal Univ., Computational Fluid Dynamics Lab., Mechanical Engineering Dept., Florianopolis, SC (Brazil)

    2005-07-01

    This paper briefly describes a two-dimensional numerical formulation using unstructured grids, developed for simulating two-phase immiscible displacements in porous media. The Element-based Finite Volume Method (EbFVM) is used for discretizing the model differential equations. (authors)

  19. Finite-Difference Modeling of Seismic Wave Scattering in 3D Heterogeneous Media: Generation of Tangential Motion from an Explosion Source

    Science.gov (United States)

    Hirakawa, E. T.; Pitarka, A.; Mellors, R. J.

    2015-12-01

    Evan Hirakawa, Arben Pitarka, and Robert Mellors One challenging task in explosion seismology is development of physical models for explaining the generation of S-waves during underground explosions. Pitarka et al. (2015) used finite difference simulations of SPE-3 (part of Source Physics Experiment, SPE, an ongoing series of underground chemical explosions at the Nevada National Security Site) and found that while a large component of shear motion was generated directly at the source, additional scattering from heterogeneous velocity structure and topography are necessary to better match the data. Large-scale features in the velocity model used in the SPE simulations are well constrained, however, small-scale heterogeneity is poorly constrained. In our study we used a stochastic representation of small-scale variability in order to produce additional high-frequency scattering. Two methods for generating the distributions of random scatterers are tested. The first is done in the spatial domain by essentially smoothing a set of random numbers over an ellipsoidal volume using a Gaussian weighting function. The second method consists of filtering a set of random numbers in the wavenumber domain to obtain a set of heterogeneities with a desired statistical distribution (Frankel and Clayton, 1986). This method is capable of generating distributions with either Gaussian or von Karman autocorrelation functions. The key parameters that affect scattering are the correlation length, the standard deviation of velocity for the heterogeneities, and the Hurst exponent, which is only present in the von Karman media. Overall, we find that shorter correlation lengths as well as higher standard deviations result in increased tangential motion in the frequency band of interest (0 - 10 Hz). This occurs partially through S-wave refraction, but mostly by P-S and Rg-S waves conversions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore

  20. Heterogeneous Rates of Molecular Evolution and Diversification Could Explain the Triassic Age Estimate for Angiosperms.

    Science.gov (United States)

    Beaulieu, Jeremy M; O'Meara, Brian C; Crane, Peter; Donoghue, Michael J

    2015-09-01

    Dating analyses based on molecular data imply that crown angiosperms existed in the Triassic, long before their undisputed appearance in the fossil record in the Early Cretaceous. Following a re-analysis of the age of angiosperms using updated sequences and fossil calibrations, we use a series of simulations to explore the possibility that the older age estimates are a consequence of (i) major shifts in the rate of sequence evolution near the base of the angiosperms and/or (ii) the representative taxon sampling strategy employed in such studies. We show that both of these factors do tend to yield substantially older age estimates. These analyses do not prove that younger age estimates based on the fossil record are correct, but they do suggest caution in accepting the older age estimates obtained using current relaxed-clock methods. Although we have focused here on the angiosperms, we suspect that these results will shed light on dating discrepancies in other major clades. ©The Author(s) 2015. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  1. Molecular System Dynamics for Self-Organization in Heterogeneous Wireless Networks

    Directory of Open Access Journals (Sweden)

    Milner StuartD

    2010-01-01

    Full Text Available We have been looking at the properties of physical configurations that occur in nature in order to characterize, predict, and control network robustness in dynamic communication networks. Our framework is based on the definition of a potential energy function to characterize robustness in communication networks and the study of first- and second-order variations of the potential energy to provide prediction and control strategies for network-performance optimization. This paper describes novel investigations within this framework that draw from molecular system dynamics. The Morse potential, which governs the energy stored in bonds within molecules, is considered for the characterization of the potential energy of communication links in the presence of physical constraints such as the power available at the transmitters in a network. The inclusion of the Morse potential translates into improved control strategies, where forces on network nodes drive the release, retention, or reconfiguration of communication links based on their role within the network architecture. The performance of the proposed approach is measured in terms of the number of source-to-destination connections that have an end-to-end communications path. Simulation results show the effectiveness of our control mechanism, where the physical topology reorganizes to maximize the number of source-to-destination communicating pairs. The algorithms developed are completely distributed, show constant time complexity and produce optimal solutions from local interactions, thus preserving the system's self-organizing capability.

  2. Molecular heterogeneity in major urinary proteins of Mus musculus subspecies: potential candidates involved in speciation

    Science.gov (United States)

    Hurst, Jane L.; Beynon, Robert J.; Armstrong, Stuart D.; Davidson, Amanda J.; Roberts, Sarah A.; Gómez-Baena, Guadalupe; Smadja, Carole M.; Ganem, Guila

    2017-01-01

    When hybridisation carries a cost, natural selection is predicted to favour evolution of traits that allow assortative mating (reinforcement). Incipient speciation between the two European house mouse subspecies, Mus musculus domesticus and M.m.musculus, sharing a hybrid zone, provides an opportunity to understand evolution of assortative mating at a molecular level. Mouse urine odours allow subspecific mate discrimination, with assortative preferences evident in the hybrid zone but not in allopatry. Here we assess the potential of MUPs (major urinary proteins) as candidates for signal divergence by comparing MUP expression in urine samples from the Danish hybrid zone border (contact) and from allopatric populations. Mass spectrometric characterisation identified novel MUPs in both subspecies involving mostly new combinations of amino acid changes previously observed in M.m.domesticus. The subspecies expressed distinct MUP signatures, with most MUPs expressed by only one subspecies. Expression of at least eight MUPs showed significant subspecies divergence both in allopatry and contact zone. Another seven MUPs showed divergence in expression between the subspecies only in the contact zone, consistent with divergence by reinforcement. These proteins are candidates for the semiochemical barrier to hybridisation, providing an opportunity to characterise the nature and evolution of a putative species recognition signal. PMID:28337988

  3. Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations

    KAUST Repository

    Wang, Junsheng; Horsfield, Andrew; Lee, Peter D.; Brommer, Peter

    2010-01-01

    It has been known experimentally for some time that Al3 Ti is a powerful nucleant for the solidification of aluminum from the melt; however, a full microscopic understanding is still lacking. To develop this understanding, we have performed molecular dynamics simulations of the nucleation and early stages of growth using published embedded atom method potentials for Al-Ti, but modified by us to stabilize the D 022 structure. We discover that Al3 Ti can indeed be very effective in promoting the growth of solid Al but the manner in which growth takes place depends sensitively on the surface on which the Al nucleates. In particular, complete growth of solid Al from the liquid on the (001) and (110) surfaces of Al3 Ti occurs at a lower temperature than on the (112) surface. This anisotropy agrees with observations in previous experiments. We explain this observation in terms of interfacial energies. On the preferential (111) surface of Al the solid-liquid interfacial energy is highest while the solid-vacuum energy is lowest. Our simulations also show that the extent of ordering taking place in liquid Al close to the Al 3 Ti substrate above the melting point correlates well with the effectiveness of the substrate as a nucleant below the melting temperature: this could provide a computationally efficient scheme to identify good nucleants. © 2010 The American Physical Society.

  4. Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations

    KAUST Repository

    Wang, Junsheng

    2010-10-27

    It has been known experimentally for some time that Al3 Ti is a powerful nucleant for the solidification of aluminum from the melt; however, a full microscopic understanding is still lacking. To develop this understanding, we have performed molecular dynamics simulations of the nucleation and early stages of growth using published embedded atom method potentials for Al-Ti, but modified by us to stabilize the D 022 structure. We discover that Al3 Ti can indeed be very effective in promoting the growth of solid Al but the manner in which growth takes place depends sensitively on the surface on which the Al nucleates. In particular, complete growth of solid Al from the liquid on the (001) and (110) surfaces of Al3 Ti occurs at a lower temperature than on the (112) surface. This anisotropy agrees with observations in previous experiments. We explain this observation in terms of interfacial energies. On the preferential (111) surface of Al the solid-liquid interfacial energy is highest while the solid-vacuum energy is lowest. Our simulations also show that the extent of ordering taking place in liquid Al close to the Al 3 Ti substrate above the melting point correlates well with the effectiveness of the substrate as a nucleant below the melting temperature: this could provide a computationally efficient scheme to identify good nucleants. © 2010 The American Physical Society.

  5. Purification and heterogeneity of human kininogen. Use of DEAE-chromatography, molecular sieving and antibody specific immunosorbents.

    Science.gov (United States)

    Hamberg, U; Elg, P; Nissinen, E; Stelwagen, P

    1975-01-01

    Various methods of preparing human kininogen were investigated with an aim to limit the immunoreactive contaminant proteins to permit purification by immunosorption. A five-step procedure is described giving 7.5% yield of highly purified kininogen (pharmacological purity 14--20) from pooled human plasma, and containing approximately 30% alpha-2HS-glycoprotein and 2.8% albumin. Alpha-2HS could not be removed by polyacrylamide gel electrophoresis or isoelectric focusing in column. Analysis of heterogeneity of kininogen after chromatography on DEAE-Sephadex using various linear gradients and gel filtration on Sephadex G-100 suggested that a minor component may be an aggregate, not included in the yield. It remains uncertain whether this component derives from an occasionally observed high molecular form of active kininogen in the primary purification steps in the 7-12 S sieve fractions from Sephadex G-200, and excluded from further purification by pooling. Purification with immunosorbents was investigated using batch operations with antibody specific polymers prepared with antisera insolubilized with ethylchloroformate. It was found that the adsorption-desorption procedure was favourable for immunization purposes in producing highly specific immunologically pure kininogen. The kininogen obtained by this method or by the removal of contaminant alpha-2HS and albumin with the corresponding antibody specific polymers gave similar heterogenous patterns by polyacrylamide gel electrophoresis, indicating a main band of kininogen and several faintly stained bands which responded only to anti-kininogen. With 200 mug of the kininogen protein purified by immunosorption using monospecific antiserum the kininogen precipitation titre was 1:8 after 6--8 weeks in rabbits. With a polymer prepared with 4 ml anti-kininogen serum (1:8) and incubated with 800 mug highly purified kininogen approximately half the protein was desorbed with 2 M and 3 M sodium iodide in the first adsorption

  6. Seismic wave propagation in heterogeneous multiphasic media: numerical modelling, sensibility and inversion of poro-elastic parameters

    International Nuclear Information System (INIS)

    Dupuy, B.

    2011-11-01

    Seismic wave propagation in multiphasic porous media have various environmental (natural risks, geotechnics, groundwater pollutions...) and resources (aquifers, oil and gas, CO 2 storage...) issues. When seismic waves are crossing a given material, they are distorted and thus contain information on fluid and solid phases. This work focuses on the characteristics of seismic waves propagating in multiphasic media, from the physical complex description to the parameter characterisation by inversion, including 2D numerical modelling of the wave propagation. The first part consists in the description of the physics of multiphasic media (each phase and their interactions), using several up-scaling methods, in order to obtain an equivalent mesoscale medium defined by seven parameters. Thus, in simple porosity saturated media and in complex media (double porosity, patchy saturation, visco-poro-elasticity), I can compute seismic wave propagation without any approximation. Indeed, I use a frequency-space domain for the numerical method, which allows to consider all the frequency dependent terms. The spatial discretization employs a discontinuous finite elements method (discontinuous Galerkin), which allows to take into account complex interfaces.The computation of the seismic attributes (velocities and attenuations) of complex porous media shows strong variations in respect with the frequency. Waveforms, computed without approximation, are strongly different if we take into account the full description of the medium or an homogenisation by averages. The last part of this work deals with the poro-elastic parameters characterisation by inversion. For this, I develop a two-steps method: the first one consists in a classical inversion (tomography, full waveform inversion) of seismograms data to obtain macro-scale parameters (seismic attributes). The second step allows to recover, from the macro-scale parameters, the poro-elastic micro-scale properties. This down-scaling step

  7. Destabilization, Propagation, and Generation of Surfactant-Stabilized Foam during Crude Oil Displacement in Heterogeneous Model Porous Media.

    Science.gov (United States)

    Xiao, Siyang; Zeng, Yongchao; Vavra, Eric D; He, Peng; Puerto, Maura; Hirasaki, George J; Biswal, Sibani L

    2018-01-23

    Foam flooding in porous media is of increasing interest due to its numerous applications such as enhanced oil recovery, aquifer remediation, and hydraulic fracturing. However, the mechanisms of oil-foam interactions have yet to be fully understood at the pore level. Here, we present three characteristic zones identified in experiments involving the displacement of crude oil from model porous media via surfactant-stabilized foam, and we describe a series of pore-level dynamics in these zones which were not observed in experiments involving paraffin oil. In the displacement front zone, foam coalesces upon initial contact with crude oil, which is known to destabilize the liquid lamellae of the foam. Directly upstream, a transition zone occurs where surface wettability is altered from oil-wet to water-wet. After this transition takes place, a strong foam bank zone exists where foam is generated within the porous media. We visualized each zone using a microfluidic platform, and we discuss the unique physicochemical phenomena that define each zone. In our analysis, we also provide an updated mechanistic understanding of the "smart rheology" of foam which builds upon simple "phase separation" observations in the literature.

  8. A note on conservative transport in anisotropic, heterogeneous porous media in the presence of small-amplitude transients

    Science.gov (United States)

    Naff, R.L.

    1998-01-01

    The late-time macrodispersion coefficients are obtained for the case of flow in the presence of a small-scale deterministic transient in a three-dimensional anisotropic, heterogeneous medium. The transient is assumed to affect only the velocity component transverse to the mean flow direction and to take the form of a periodic function. For the case of a highly stratified medium, these late-time macrodispersion coefficients behave largely as the standard coefficients used in the transport equation. Only in the event that the medium is isotropic is it probable that significant deviations from the standard coefficients would occur.

  9. Inverse radiative transfer problems in two-dimensional heterogeneous media; Problemas inversos em transferencia radiativa em meios heterogeneos bidimensionais

    Energy Technology Data Exchange (ETDEWEB)

    Tito, Mariella Janette Berrocal

    2001-01-01

    The analysis of inverse problems in participating media where emission, absorption and scattering take place has several relevant applications in engineering and medicine. Some of the techniques developed for the solution of inverse problems have as a first step the solution of the direct problem. In this work the discrete ordinates method has been used for the solution of the linearized Boltzmann equation in two dimensional cartesian geometry. The Levenberg - Marquardt method has been used for the solution of the inverse problem of internal source and absorption and scattering coefficient estimation. (author)

  10. Spatial and molecular resolution of diffuse malignant mesothelioma heterogeneity by integrating label-free FTIR imaging, laser capture microdissection and proteomics

    Science.gov (United States)

    Großerueschkamp, Frederik; Bracht, Thilo; Diehl, Hanna C.; Kuepper, Claus; Ahrens, Maike; Kallenbach-Thieltges, Angela; Mosig, Axel; Eisenacher, Martin; Marcus, Katrin; Behrens, Thomas; Brüning, Thomas; Theegarten, Dirk; Sitek, Barbara; Gerwert, Klaus

    2017-03-01

    Diffuse malignant mesothelioma (DMM) is a heterogeneous malignant neoplasia manifesting with three subtypes: epithelioid, sarcomatoid and biphasic. DMM exhibit a high degree of spatial heterogeneity that complicates a thorough understanding of the underlying different molecular processes in each subtype. We present a novel approach to spatially resolve the heterogeneity of a tumour in a label-free manner by integrating FTIR imaging and laser capture microdissection (LCM). Subsequent proteome analysis of the dissected homogenous samples provides in addition molecular resolution. FTIR imaging resolves tumour subtypes within tissue thin-sections in an automated and label-free manner with accuracy of about 85% for DMM subtypes. Even in highly heterogeneous tissue structures, our label-free approach can identify small regions of interest, which can be dissected as homogeneous samples using LCM. Subsequent proteome analysis provides a location specific molecular characterization. Applied to DMM subtypes, we identify 142 differentially expressed proteins, including five protein biomarkers commonly used in DMM immunohistochemistry panels. Thus, FTIR imaging resolves not only morphological alteration within tissue but it resolves even alterations at the level of single proteins in tumour subtypes. Our fully automated workflow FTIR-guided LCM opens new avenues collecting homogeneous samples for precise and predictive biomarkers from omics studies.

  11. Rules for Flight Paths and Time of Flight for Flows in Porous Media with Heterogeneous Permeability and Porosity

    Directory of Open Access Journals (Sweden)

    Lihua Zuo

    2017-01-01

    Full Text Available Porous media like hydrocarbon reservoirs may be composed of a wide variety of rocks with different porosity and permeability. Our study shows in algorithms and in synthetic numerical simulations that the flow pattern of any particular porous medium, assuming constant fluid properties and standardized boundary and initial conditions, is not affected by any spatial porosity changes but will vary only according to spatial permeability changes. In contrast, the time of flight along the streamline will be affected by both the permeability and porosity, albeit in opposite directions. A theoretical framework is presented with evidence from flow visualizations. A series of strategically chosen streamline simulations, including systematic spatial variations of porosity and permeability, visualizes the respective effects on the flight path and time of flight. Two practical rules are formulated. Rule  1 states that an increase in permeability decreases the time of flight, whereas an increase in porosity increases the time of flight. Rule  2 states that the permeability uniquely controls the flight path of fluid flow in porous media; local porosity variations do not affect the streamline path. The two rules are essential for understanding fluid transport mechanisms, and their rigorous validation therefore is merited.

  12. State Vector: A New Approach to Prediction of the Failure of Brittle Heterogeneous Media and Large Earthquakes

    Science.gov (United States)

    Yu, Huai-Zhong; Yin, Xiang-Chu; Zhu, Qing-Yong; Yan, Yu-Ding

    2006-12-01

    The concept of state vector stems from statistical physics, where it is usually used to describe activity patterns of a physical field in its manner of coarsegrain. In this paper, we propose an approach by which the state vector was applied to describe quantitatively the damage evolution of the brittle heterogeneous systems, and some interesting results are presented, i.e., prior to the macro-fracture of rock specimens and occurrence of a strong earthquake, evolutions of the four relevant scalars time series derived from the state vectors changed anomalously. As retrospective studies, some prominent large earthquakes occurred in the Chinese Mainland (e.g., the M 7.4 Haicheng earthquake on February 4, 1975, and the M 7.8 Tangshan earthquake on July 28, 1976, etc) were investigated. Results show considerable promise that the time-dependent state vectors could serve as a kind of precursor to predict earthquakes.

  13. Molecular imprinted hydrogel polymer (MIHP) as microbial immobilization media in artificial produced water treatment

    Science.gov (United States)

    Kardena, E.; Ridhati, S. L.; Helmy, Q.

    2018-01-01

    Produced water generated during oil and gas exploration and drilling, consists of many chemicals which used in drilling process. The production of produced water is over three fold of the oil production. The water-cut has increased over time and continues to do so because the fraction of oil in the reservoir decreases and it is more difficult to get the oil out from an old oil-field. It therefore requires more sea water to be injected in order to force the oil out; hence more produced water is generated. Produced water can pollute the environment if it is not treated properly. In this research, produced water will be treated biologically using bacterial consortium which is isolated from petroleum processing facility with Molecular Imprinted Hydrogel Polymer (MIHP) for microbial immobilization media. Microbial growth rate is determined by measuring the MLVSS and hydrogel mass, also by SEM-EDS analysis. SEM-EDS analysis is an analysis to evidence the presence of microbe trapped in hydrogel, and also to determine the types and weight of the molecules of hydrogel. From this research, suspended microbial growth rate was found at 0.1532/days and attached microbial growth rate was 0.3322/days. Furthermore, based on SEM analysis, microbe is entrapped inside the hydrogel. Effectiveness of microbial degradation activity was determined by measuring organic materials as COD. Based on COD measurement, degradation rate of organic materials in wastewater is 0.3089/days, with maximum COD removal efficiency of 76.67%.

  14. Acceleration of Monte Carlo simulation of photon migration in complex heterogeneous media using Intel many-integrated core architecture.

    Science.gov (United States)

    Gorshkov, Anton V; Kirillin, Mikhail Yu

    2015-08-01

    Over two decades, the Monte Carlo technique has become a gold standard in simulation of light propagation in turbid media, including biotissues. Technological solutions provide further advances of this technique. The Intel Xeon Phi coprocessor is a new type of accelerator for highly parallel general purpose computing, which allows execution of a wide range of applications without substantial code modification. We present a technical approach of porting our previously developed Monte Carlo (MC) code for simulation of light transport in tissues to the Intel Xeon Phi coprocessor. We show that employing the accelerator allows reducing computational time of MC simulation and obtaining simulation speed-up comparable to GPU. We demonstrate the performance of the developed code for simulation of light transport in the human head and determination of the measurement volume in near-infrared spectroscopy brain sensing.

  15. A numerical study of super-resolution through fast 3D wideband algorithm for scattering in highly-heterogeneous media

    KAUST Repository

    Létourneau, Pierre-David

    2016-09-19

    We present a wideband fast algorithm capable of accurately computing the full numerical solution of the problem of acoustic scattering of waves by multiple finite-sized bodies such as spherical scatterers in three dimensions. By full solution, we mean that no assumption (e.g. Rayleigh scattering, geometrical optics, weak scattering, Born single scattering, etc.) is necessary regarding the properties of the scatterers, their distribution or the background medium. The algorithm is also fast in the sense that it scales linearly with the number of unknowns. We use this algorithm to study the phenomenon of super-resolution in time-reversal refocusing in highly-scattering media recently observed experimentally (Lemoult et al., 2011), and provide numerical arguments towards the fact that such a phenomenon can be explained through a homogenization theory.

  16. Correspondence Between One- and Two-Equation Models for Solute Transport in Two-Region Heterogeneous Porous Media

    KAUST Repository

    Davit, Y.

    2012-07-26

    In this work, we study the transient behavior of homogenized models for solute transport in two-region porous media. We focus on the following three models: (1) a time non-local, two-equation model (2eq-nlt). This model does not rely on time constraints and, therefore, is particularly useful in the short-time regime, when the timescale of interest (t) is smaller than the characteristic time (τ 1) for the relaxation of the effective macroscale parameters (i. e., when t ≤ τ 1); (2) a time local, two-equation model (2eq). This model can be adopted when (t) is significantly larger than (τ 1) (i.e., when t≫τ 1); and (3) a one-equation, time-asymptotic formulation (1eq ∞). This model can be adopted when (t) is significantly larger than the timescale (τ 2) associated with exchange processes between the two regions (i. e., when t≫τ 2). In order to obtain insight into this transient behavior, we combine a theoretical approach based on the analysis of spatial moments with numerical and analytical results in several simple cases. The main result of this paper is to show that there is only a weak asymptotic convergence of the solution of (2eq) towards the solution of (1eq ∞) in terms of standardized moments but, interestingly, not in terms of centered moments. The physical interpretation of this result is that deviations from the Fickian situation persist in the limit of long times but that the spreading of the solute is eventually dominating these higher order effects. © 2012 Springer Science+Business Media B.V.

  17. Heat as a groundwater tracer in shallow and deep heterogeneous media: Analytical solution, spreadsheet tool, and field applications

    Science.gov (United States)

    Kurylyk, Barret L.; Irvine, Dylan J.; Carey, Sean K.; Briggs, Martin A.; Werkema, Dale D.; Bonham, Mariah

    2017-01-01

    Groundwater flow advects heat, and thus, the deviation of subsurface temperatures from an expected conduction‐dominated regime can be analysed to estimate vertical water fluxes. A number of analytical approaches have been proposed for using heat as a groundwater tracer, and these have typically assumed a homogeneous medium. However, heterogeneous thermal properties are ubiquitous in subsurface environments, both at the scale of geologic strata and at finer scales in streambeds. Herein, we apply the analytical solution of Shan and Bodvarsson (2004), developed for estimating vertical water fluxes in layered systems, in 2 new environments distinct from previous vadose zone applications. The utility of the solution for studying groundwater‐surface water exchange is demonstrated using temperature data collected from an upwelling streambed with sediment layers, and a simple sensitivity analysis using these data indicates the solution is relatively robust. Also, a deeper temperature profile recorded in a borehole in South Australia is analysed to estimate deeper water fluxes. The analytical solution is able to match observed thermal gradients, including the change in slope at sediment interfaces. Results indicate that not accounting for layering can yield errors in the magnitude and even direction of the inferred Darcy fluxes. A simple automated spreadsheet tool (Flux‐LM) is presented to allow users to input temperature and layer data and solve the inverse problem to estimate groundwater flux rates from shallow (e.g., regimes.

  18. Measurement and Quantification of Heterogeneity, Flow, and Mass Transfer in Porous Media Using NMR Low-Field Techiques

    Science.gov (United States)

    Paciok, E.; Olaru, A. M.; Haber, A.; van Landeghem, M.; Haber-Pohlmeier, S.; Sucre, O. E.; Perlo, J.; Casanova, F.; Blümich, B.; RWTH Aachen Mobile Low-Field NMR

    2011-12-01

    Nuclear magnetic resonance (NMR) is renowned for its unique potential to both reveal and correlate spectroscopic, relaxometric, spatial and dynamic properties in a large variety of organic and inorganic systems. NMR has no restrictions regarding sample opacity and is an entirely non-invasive method, which makes it the ideal tool for the investigation of porous media. However, for years NMR research of soils was limited by the use of high-field NMR devices, which necessitated elaborate NMR experiments and were not applicable to bulky samples or on-site field measurements. The evolution of low-field NMR devices during the past 20 years has brought forth portable, small-scale NMR systems with open and closed magnet arrangements specialized to specific NMR applications. In combination with recent advances in 2D-NMR Laplace methodology [1], low-field NMR has opened up the possibility to study real-life microporous systems ranging from granular media to natural soils and oil well boreholes. Thus, information becomes available, which before has not been accessible with high-field NMR. In this work, we present our recent progress in mobile low-field NMR probe design for field measurements of natural soils: a slim-line logging tool, which can be rammed into the soil of interest on-site. The performance of the device is demonstrated in measurements of moisture profiles of model soils [2] and field measurements of relaxometric properties and moisture profiles of natural soils [3]. Moreover, an improved concept of the slim-line logging tool is shown, with a higher excitation volume and a better signal-to-noise due to an improved coil design. Furthermore, we present our recent results in 2D exchange relaxometry and simulation. These include relaxation-relaxation experiments on natural soils with varying degree of moisture saturation, where we could draw a connection between the relaxometric properties of the soil to its pore size-related diffusivity and to its clay content

  19. Systems Genetics Reveals the Functional Context of PCOS Loci and Identifies Genetic and Molecular Mechanisms of Disease Heterogeneity

    Science.gov (United States)

    Xu, Ning; Cui, Jinrui; Mengesha, Emebet; Chen, Yii-Der I.; Taylor, Kent D.; Azziz, Ricardo; Goodarzi, Mark O.

    2015-01-01

    Genome wide association studies (GWAS) have revealed 11 independent risk loci for polycystic ovary syndrome (PCOS), a common disorder in young women characterized by androgen excess and oligomenorrhea. To put these risk loci and the single nucleotide polymorphisms (SNPs) therein into functional context, we measured DNA methylation and gene expression in subcutaneous adipose tissue biopsies to identify PCOS-specific alterations. Two genes from the LHCGR region, STON1-GTF2A1L and LHCGR, were overexpressed in PCOS. In analysis stratified by obesity, LHCGR was overexpressed only in non-obese PCOS women. Although not differentially expressed in the entire PCOS group, INSR was underexpressed in obese PCOS subjects only. Alterations in gene expression in the LHCGR, RAB5B and INSR regions suggest that SNPs in these loci may be functional and could affect gene expression directly or indirectly via epigenetic alterations. We identified reduced methylation in the LHCGR locus and increased methylation in the INSR locus, changes that are concordant with the altered gene expression profiles. Complex patterns of meQTL and eQTL were identified in these loci, suggesting that local genetic variation plays an important role in gene regulation. We propose that non-obese PCOS women possess significant alterations in LH receptor expression, which drives excess androgen secretion from the ovary. Alternatively, obese women with PCOS possess alterations in insulin receptor expression, with underexpression in metabolic tissues and overexpression in the ovary, resulting in peripheral insulin resistance and excess ovarian androgen production. These studies provide a genetic and molecular basis for the reported clinical heterogeneity of PCOS. PMID:26305227

  20. Systems Genetics Reveals the Functional Context of PCOS Loci and Identifies Genetic and Molecular Mechanisms of Disease Heterogeneity.

    Directory of Open Access Journals (Sweden)

    Michelle R Jones

    2015-08-01

    Full Text Available Genome wide association studies (GWAS have revealed 11 independent risk loci for polycystic ovary syndrome (PCOS, a common disorder in young women characterized by androgen excess and oligomenorrhea. To put these risk loci and the single nucleotide polymorphisms (SNPs therein into functional context, we measured DNA methylation and gene expression in subcutaneous adipose tissue biopsies to identify PCOS-specific alterations. Two genes from the LHCGR region, STON1-GTF2A1L and LHCGR, were overexpressed in PCOS. In analysis stratified by obesity, LHCGR was overexpressed only in non-obese PCOS women. Although not differentially expressed in the entire PCOS group, INSR was underexpressed in obese PCOS subjects only. Alterations in gene expression in the LHCGR, RAB5B and INSR regions suggest that SNPs in these loci may be functional and could affect gene expression directly or indirectly via epigenetic alterations. We identified reduced methylation in the LHCGR locus and increased methylation in the INSR locus, changes that are concordant with the altered gene expression profiles. Complex patterns of meQTL and eQTL were identified in these loci, suggesting that local genetic variation plays an important role in gene regulation. We propose that non-obese PCOS women possess significant alterations in LH receptor expression, which drives excess androgen secretion from the ovary. Alternatively, obese women with PCOS possess alterations in insulin receptor expression, with underexpression in metabolic tissues and overexpression in the ovary, resulting in peripheral insulin resistance and excess ovarian androgen production. These studies provide a genetic and molecular basis for the reported clinical heterogeneity of PCOS.

  1. Systems Genetics Reveals the Functional Context of PCOS Loci and Identifies Genetic and Molecular Mechanisms of Disease Heterogeneity.

    Science.gov (United States)

    Jones, Michelle R; Brower, Meredith A; Xu, Ning; Cui, Jinrui; Mengesha, Emebet; Chen, Yii-Der I; Taylor, Kent D; Azziz, Ricardo; Goodarzi, Mark O

    2015-08-01

    Genome wide association studies (GWAS) have revealed 11 independent risk loci for polycystic ovary syndrome (PCOS), a common disorder in young women characterized by androgen excess and oligomenorrhea. To put these risk loci and the single nucleotide polymorphisms (SNPs) therein into functional context, we measured DNA methylation and gene expression in subcutaneous adipose tissue biopsies to identify PCOS-specific alterations. Two genes from the LHCGR region, STON1-GTF2A1L and LHCGR, were overexpressed in PCOS. In analysis stratified by obesity, LHCGR was overexpressed only in non-obese PCOS women. Although not differentially expressed in the entire PCOS group, INSR was underexpressed in obese PCOS subjects only. Alterations in gene expression in the LHCGR, RAB5B and INSR regions suggest that SNPs in these loci may be functional and could affect gene expression directly or indirectly via epigenetic alterations. We identified reduced methylation in the LHCGR locus and increased methylation in the INSR locus, changes that are concordant with the altered gene expression profiles. Complex patterns of meQTL and eQTL were identified in these loci, suggesting that local genetic variation plays an important role in gene regulation. We propose that non-obese PCOS women possess significant alterations in LH receptor expression, which drives excess androgen secretion from the ovary. Alternatively, obese women with PCOS possess alterations in insulin receptor expression, with underexpression in metabolic tissues and overexpression in the ovary, resulting in peripheral insulin resistance and excess ovarian androgen production. These studies provide a genetic and molecular basis for the reported clinical heterogeneity of PCOS.

  2. An $h$-Adaptive Operator Splitting Method for Two-Phase Flow in 3D Heterogeneous Porous Media

    KAUST Repository

    Chueh, Chih-Che; Djilali, Ned; Bangerth, Wolfgang

    2013-01-01

    The simulation of multiphase flow in porous media is a ubiquitous problem in a wide variety of fields, such as fuel cell modeling, oil reservoir simulation, magma dynamics, and tumor modeling. However, it is computationally expensive. This paper presents an interconnected set of algorithms which we show can accelerate computations by more than two orders of magnitude compared to traditional techniques, yet retains the high accuracy necessary for practical applications. Specifically, we base our approach on a new adaptive operator splitting technique driven by an a posteriori criterion to separate the flow from the transport equations, adaptive meshing to reduce the size of the discretized problem, efficient block preconditioned solver techniques for fast solution of the discrete equations, and a recently developed artificial diffusion strategy to stabilize the numerical solution of the transport equation. We demonstrate the accuracy and efficiency of our approach using numerical experiments in one, two, and three dimensions using a program that is made available as part of a large open source library. © 2013 Society for Industrial and Applied Mathematics.

  3. Noble metal-catalyzed homogeneous and heterogeneous processes in treating simulated nuclear waste media with formic acid

    International Nuclear Information System (INIS)

    King, R.B.; Bhattacharyya, N.K.; Smith, H.D.

    1995-09-01

    Simulants for the Hanford Waste Vitrification Plant feed containing the major non-radioactive components Al, Cd, Fe, Mn, Nd, Ni, Si, Zr, Na, CO 3 2 -, NO 3 -, and NO 2 - were used to study reactions of formic acid at 90 degrees C catalyzed by the noble metals Ru, Rh, and/or Pd found in significant quantities in uranium fission products. Such reactions were monitored using gas chromatography to analyze the CO 2 , H 2 , NO, and N 2 O in the gas phase and a microammonia electrode to analyze the NH 4 +/NH 3 in the liquid phase as a function of time. The following reactions have been studied in these systems since they are undesirable side reactions in nuclear waste processing: (1) Decomposition of formic acid to CO 2 + H 2 is undesirable because of the potential fire and explosion hazard of H 2 . Rhodium, which was introduced as soluble RhCl 3 -3H 2 O, was found to be the most active catalyst for H 2 generation from formic acid above ∼ 80 degrees C in the presence of nitrite ion. The H 2 production rate has an approximate pseudo first-order dependence on the Rh concentration, (2) Generation of NH 3 from the formic acid reduction of nitrate and/or nitrite is undesirable because of a possible explosion hazard from NH 4 NO 3 accumulation in a waste processing plant off-gas system. The Rh-catalyzed reduction of nitrogen-oxygen compounds to ammonia by formic acid was found to exhibit the following features: (a) Nitrate rather than nitrite is the principal source of NH 3 . (b) Ammonia production occurs at the expense of hydrogen production. (c) Supported rhodium metal catalysts are more active than rhodium in any other form, suggesting that ammonia production involves heterogeneous rather than homogeneous catalysis

  4. Diffusion-weighted imaging features of breast tumours and the surrounding stroma reflect intrinsic heterogeneous characteristics of molecular subtypes in breast cancer

    KAUST Repository

    Fan, Ming

    2017-12-16

    Breast cancer heterogeneity is the main obstacle preventing the identification of patients with breast cancer with poor prognoses and treatment responses; however, such heterogeneity has not been well characterized. The purpose of this retrospective study was to reveal heterogeneous patterns in the apparent diffusion coefficient (ADC) signals in tumours and the surrounding stroma to predict molecular subtypes of breast cancer. A dataset of 126 patients with breast cancer, who underwent preoperative diffusion-weighted imaging (DWI) on a 3.0-T image system, was collected. Breast images were segmented into regions comprising the tumour and surrounding stromal shells in which features that reflect heterogeneous ADC signal distribution were extracted. For each region, imaging features were computed, including the mean, minimum, variance, interquartile range (IQR), range, skewness, kurtosis and entropy of ADC values. Univariate and stepwise multivariate logistic regression modelling was performed to identify the magnetic resonance imaging features that optimally discriminate luminal A, luminal B, human epidermal growth factor 2 (HER2)-enriched and basal-like molecular subtypes. The performance of the predictive models was evaluated using the area under the receiver operating characteristic curve (AUC). Univariate logistic regression analysis showed that the skewness in the tumour boundary achieved an AUC of 0.718 for discrimination between luminal A and non-luminal A tumours, whereas the IQR of the ADC value in the tumour boundary had an AUC of 0.703 for classification of the HER2-enriched subtype. Imaging features in the tumour boundary and the proximal peritumoral stroma corresponded to a higher overall prediction performance than those in other regions. A multivariate logistic regression model combining features in all the regions achieved an overall AUC of 0.800 for the classification of the four tumour subtypes. These findings suggest that features in the tumour

  5. Diffusion-weighted imaging features of breast tumours and the surrounding stroma reflect intrinsic heterogeneous characteristics of molecular subtypes in breast cancer

    KAUST Repository

    Fan, Ming; He, Ting; Zhang, Peng; Cheng, Hu; Zhang, Juan; Gao, Xin; Li, Lihua

    2017-01-01

    Breast cancer heterogeneity is the main obstacle preventing the identification of patients with breast cancer with poor prognoses and treatment responses; however, such heterogeneity has not been well characterized. The purpose of this retrospective study was to reveal heterogeneous patterns in the apparent diffusion coefficient (ADC) signals in tumours and the surrounding stroma to predict molecular subtypes of breast cancer. A dataset of 126 patients with breast cancer, who underwent preoperative diffusion-weighted imaging (DWI) on a 3.0-T image system, was collected. Breast images were segmented into regions comprising the tumour and surrounding stromal shells in which features that reflect heterogeneous ADC signal distribution were extracted. For each region, imaging features were computed, including the mean, minimum, variance, interquartile range (IQR), range, skewness, kurtosis and entropy of ADC values. Univariate and stepwise multivariate logistic regression modelling was performed to identify the magnetic resonance imaging features that optimally discriminate luminal A, luminal B, human epidermal growth factor 2 (HER2)-enriched and basal-like molecular subtypes. The performance of the predictive models was evaluated using the area under the receiver operating characteristic curve (AUC). Univariate logistic regression analysis showed that the skewness in the tumour boundary achieved an AUC of 0.718 for discrimination between luminal A and non-luminal A tumours, whereas the IQR of the ADC value in the tumour boundary had an AUC of 0.703 for classification of the HER2-enriched subtype. Imaging features in the tumour boundary and the proximal peritumoral stroma corresponded to a higher overall prediction performance than those in other regions. A multivariate logistic regression model combining features in all the regions achieved an overall AUC of 0.800 for the classification of the four tumour subtypes. These findings suggest that features in the tumour

  6. Experimental verification of the Acuros XB and AAA dose calculation adjacent to heterogeneous media for IMRT and RapidArc of nasopharygeal carcinoma.

    Science.gov (United States)

    Kan, Monica W K; Leung, Lucullus H T; So, Ronald W K; Yu, Peter K N

    2013-03-01

    in a heterogeneous medium, produced the best agreement with the AXB_Dw. For the verification of point doses within the target using TLD in the anthropomorphic phantom, the absolute percentage deviations between the calculated and measured data when averaged over all IMRT and RA plans were 1.8%, 1.7%, and 1.8% for AAA, AXB_Dm and AXB_Dw, respectively. From all the verification results, no significant difference was found between the IMRT and RA plans. The target dose analysis of the real patient plans showed that the discrepancies in mean doses to the PTV component in tissue among the three dose calculation options were within 2%, but up to about 4% in the bone content, with AXB_Dm giving the lowest values and AXB_Dw giving the highest values. In general, the verification measurements demonstrated that both algorithms produced acceptable accuracy when compared to the measured data. GafChromic(®) film results indicated that AXB produced slightly better accuracy compared to AAA for dose calculation adjacent to and within the heterogeneous media. Users should be aware of the differences in calculated target doses between options AXB_Dm and AXB_Dw, especially in bone, for IMRT and RA in NPC cases.

  7. Experimental verification of the Acuros XB and AAA dose calculation adjacent to heterogeneous media for IMRT and RapidArc of nasopharygeal carcinoma

    International Nuclear Information System (INIS)

    Kan, Monica W. K.; Leung, Lucullus H. T.; So, Ronald W. K.; Yu, Peter K. N.

    2013-01-01

    dose close to unit density water in a heterogeneous medium, produced the best agreement with the AXB Dw . For the verification of point doses within the target using TLD in the anthropomorphic phantom, the absolute percentage deviations between the calculated and measured data when averaged over all IMRT and RA plans were 1.8%, 1.7%, and 1.8% for AAA, AXB Dm and AXB Dw , respectively. From all the verification results, no significant difference was found between the IMRT and RA plans. The target dose analysis of the real patient plans showed that the discrepancies in mean doses to the PTV component in tissue among the three dose calculation options were within 2%, but up to about 4% in the bone content, with AXB Dm giving the lowest values and AXB Dw giving the highest values. Conclusions: In general, the verification measurements demonstrated that both algorithms produced acceptable accuracy when compared to the measured data. GafChromic ® film results indicated that AXB produced slightly better accuracy compared to AAA for dose calculation adjacent to and within the heterogeneous media. Users should be aware of the differences in calculated target doses between options AXB Dm and AXB Dw , especially in bone, for IMRT and RA in NPC cases.

  8. Stereodirection of an α-ketoester at sub-molecular sites on chirally modified Pt(111): Heterogeneous asymmetric catalysis

    DEFF Research Database (Denmark)

    Demers-Carpentier, V.; Rasmussen, A.M.H.; Goubert, G.

    2013-01-01

    Chirally modified Pt catalysts are used in the heterogeneous asymmetric hydrogenation of α-ketoesters. Stereoinduction is believed to occur through the formation of chemisorbed modifier–substrate complexes. In this study, the formation of diastereomeric complexes by coadsorbed methyl 3,3,3-triflu......Chirally modified Pt catalysts are used in the heterogeneous asymmetric hydrogenation of α-ketoesters. Stereoinduction is believed to occur through the formation of chemisorbed modifier–substrate complexes. In this study, the formation of diastereomeric complexes by coadsorbed methyl 3...

  9. Prediction of molecular separation of polar-apolar mixtures on heterogeneous metal-organic frameworks: HKUST-1.

    Science.gov (United States)

    Van Assche, Tom R C; Duerinck, Tim; Van der Perre, Stijn; Baron, Gino V; Denayer, Joeri F M

    2014-07-08

    Due to the combination of metal ions and organic linkers and the presence of different types of cages and channels, metal-organic frameworks often possess a large structural and chemical heterogeneity, complicating their adsorption behavior, especially for polar-apolar adsorbate mixtures. By allocating isotherms to individual subunits in the structure, the ideal adsorbed solution theory (IAST) can be adjusted to cope with this heterogeneity. The binary adsorption of methanol and n-hexane on HKUST-1 is analyzed using this segregated IAST (SIAST) approach and offers a significant improvement over the standard IAST model predictions. It identifies the various HKUST-1 cages to have a pronounced polar or apolar adsorptive behavior.

  10. Molecular dynamic simulation study of plasma etching L10 FePt media in embedded mask patterning (EMP) process

    OpenAIRE

    Jianxin Zhu; P. Quarterman; Jian-Ping Wang

    2017-01-01

    Plasma etching process of single-crystal L10-FePt media [H. Wang et al., Appl. Phys. Lett. 102(5) (2013)] is studied using molecular dynamic simulation. Embedded-Atom Method [M. S. Daw and M. I. Baskes, Phy. Rev. B 29, 6443 (1984); X. W. Zhou, R. A. Johnson and H. N. G. Wadley, Phy. Rev. B 69, 144113 (2004)] is used to calculate the interatomic potential within atoms in FePt alloy, and ZBL potential [J.F. Ziegler, J. P. Biersack and U. Littmark, “The Stopping and Range of Ions in Matter,” Vol...

  11. A spectroscopic investigation of the photophysical behaviour of 9-aminoacridine hydrochloride hydrate in presence of organic amines in homogeneous and heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Mitra, Piyali [Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India); Chakraborty, Brotati [Department of Chemistry, Adamas Institute of Technology, Barasat-Barrackpore Road, Barbaria, P.O. Jagannathpur, North 24 Parganas, Pin 700126 (India); Basu, Samita, E-mail: samita.basu@saha.ac.in [Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF, Bidhannagar, Kolkata 700064 (India)

    2014-05-01

    Photoinduced interactions of 9-aminoacridine hydrochloride hydrate (9AA-HCl) with aromatic and aliphatic amines, N,N'-dimethylaniline (DMA) and triethylamine (TEA) respectively have been investigated in homogeneous water–acetonitrile (1:1) mixture as well as in heterogeneous cetyltrimethyl ammonium bromide (CTAB) micellar media using UV–vis absorption, steady-state as well as time-resolved fluorescence spectroscopies and laser flash photolysis technique associated with a weak external magnetic field (MF). Differential modes of fluorescence quenching of 9AA-HCl with DMA and TEA corroborated with absorption studies reveal their disparity in the mechanism of interactions. Excited state proton transfer (ESPT) and photoinduced electron transfer (PET) are the phenomenon that have been found to be involved in with DMA, whereas with TEA ground-state complex formation, ground-state proton transfer and PET are prevalent. Discrepancy in pH of the interfacial and hydrophobic regions of CTAB facilitates the partitioning of the protonated and neutral forms of 9AA-HCl leading to differential occupational sites of the acceptor and donor moieties in the micellar medium, thus making the study more intriguing. Another important aspect of the present study is the use of MF to confirm the occurrence of PET, authenticate the spin-state of the intermediates thus formed and also to resolve the process of PET and ESPT. - Highlights: • Ground-state complex is formed between 9AAH{sup +} and TEA. • The mechanism of fluorescence quenching is dynamic in case of DMA system. • MFE discriminate the occurrence of PET occurring simultaneously with ESPT. • Inhomogeneous pH distribution in CTAB facilitates partitioning of 9AA and 9AAH{sup +}. • ESPT and PET involve in DMA system, whereas in TEA system ground-state PT and PET involve.

  12. Stochastic uncertainty analysis for solute transport in randomly heterogeneous media using a Karhunen‐Loève‐based moment equation approach

    Science.gov (United States)

    Liu, Gaisheng; Lu, Zhiming; Zhang, Dongxiao

    2007-01-01

    A new approach has been developed for solving solute transport problems in randomly heterogeneous media using the Karhunen‐Loève‐based moment equation (KLME) technique proposed by Zhang and Lu (2004). The KLME approach combines the Karhunen‐Loève decomposition of the underlying random conductivity field and the perturbative and polynomial expansions of dependent variables including the hydraulic head, flow velocity, dispersion coefficient, and solute concentration. The equations obtained in this approach are sequential, and their structure is formulated in the same form as the original governing equations such that any existing simulator, such as Modular Three‐Dimensional Multispecies Transport Model for Simulation of Advection, Dispersion, and Chemical Reactions of Contaminants in Groundwater Systems (MT3DMS), can be directly applied as the solver. Through a series of two‐dimensional examples, the validity of the KLME approach is evaluated against the classical Monte Carlo simulations. Results indicate that under the flow and transport conditions examined in this work, the KLME approach provides an accurate representation of the mean concentration. For the concentration variance, the accuracy of the KLME approach is good when the conductivity variance is 0.5. As the conductivity variance increases up to 1.0, the mismatch on the concentration variance becomes large, although the mean concentration can still be accurately reproduced by the KLME approach. Our results also indicate that when the conductivity variance is relatively large, neglecting the effects of the cross terms between velocity fluctuations and local dispersivities, as done in some previous studies, can produce noticeable errors, and a rigorous treatment of the dispersion terms becomes more appropriate.

  13. Heterogeneous engineered cartilage growth results from gradients of media-supplemented active TGF-β and is ameliorated by the alternative supplementation of latent TGF-β.

    Science.gov (United States)

    Albro, Michael B; Nims, Robert J; Durney, Krista M; Cigan, Alexander D; Shim, Jay J; Vunjak-Novakovic, Gordana; Hung, Clark T; Ateshian, Gerard A

    2016-01-01

    Transforming growth factor beta (TGF-β) has become one of the most widely utilized mediators of engineered cartilage growth. It is typically exogenously supplemented in the culture medium in its active form, with the expectation that it will readily transport into tissue constructs through passive diffusion and influence cellular biosynthesis uniformly. The results of this investigation advance three novel concepts regarding the role of TGF-β in cartilage tissue engineering that have important implications for tissue development. First, through the experimental and computational analysis of TGF-β concentration distributions, we demonstrate that, contrary to conventional expectations, media-supplemented exogenous active TGF-β exhibits a pronounced concentration gradient in tissue constructs, resulting from a combination of high-affinity binding interactions and a high cellular internalization rate. These gradients are sustained throughout the entire culture duration, leading to highly heterogeneous tissue growth; biochemical and histological measurements support that while biochemical content is enhanced up to 4-fold at the construct periphery, enhancements are entirely absent beyond 1 mm from the construct surface. Second, construct-encapsulated chondrocytes continuously secrete large amounts of endogenous TGF-β in its latent form, a portion of which undergoes cell-mediated activation and enhances biosynthesis uniformly throughout the tissue. Finally, motivated by these prior insights, we demonstrate that the alternative supplementation of additional exogenous latent TGF-β enhances biosynthesis uniformly throughout tissue constructs, leading to enhanced but homogeneous tissue growth. This novel demonstration suggests that latent TGF-β supplementation may be utilized as an important tool for the translational engineering of large cartilage constructs that will be required to repair the large osteoarthritic defects observed clinically. Copyright © 2015

  14. OpenSWPC: an open-source integrated parallel simulation code for modeling seismic wave propagation in 3D heterogeneous viscoelastic media

    Science.gov (United States)

    Maeda, Takuto; Takemura, Shunsuke; Furumura, Takashi

    2017-07-01

    We have developed an open-source software package, Open-source Seismic Wave Propagation Code (OpenSWPC), for parallel numerical simulations of seismic wave propagation in 3D and 2D (P-SV and SH) viscoelastic media based on the finite difference method in local-to-regional scales. This code is equipped with a frequency-independent attenuation model based on the generalized Zener body and an efficient perfectly matched layer for absorbing boundary condition. A hybrid-style programming using OpenMP and the Message Passing Interface (MPI) is adopted for efficient parallel computation. OpenSWPC has wide applicability for seismological studies and great portability to allowing excellent performance from PC clusters to supercomputers. Without modifying the code, users can conduct seismic wave propagation simulations using their own velocity structure models and the necessary source representations by specifying them in an input parameter file. The code has various modes for different types of velocity structure model input and different source representations such as single force, moment tensor and plane-wave incidence, which can easily be selected via the input parameters. Widely used binary data formats, the Network Common Data Form (NetCDF) and the Seismic Analysis Code (SAC) are adopted for the input of the heterogeneous structure model and the outputs of the simulation results, so users can easily handle the input/output datasets. All codes are written in Fortran 2003 and are available with detailed documents in a public repository.[Figure not available: see fulltext.

  15. Travelling waves in heterogeneous media

    OpenAIRE

    Boden, Adam

    2013-01-01

    In this thesis we study the existence of travelling wave type solutions for a reaction diffusion equation in R2 with a nonlinearity which depends periodically on the spatial variable. Specifically we will consider a particular class of nonlinearities where we treat the coefficient of the linear term as a parameter. For this class of nonlinearities we formulate the problem as a spatial dynamical system and use a centre manifold reduction to find conditions on the parameter and nonlinearity for...

  16. Electron transport in heterogeneous media

    International Nuclear Information System (INIS)

    Falcao, Rossana Cavalieri

    1992-05-01

    In this work it is presented a model to calculate dose enhancement in the vicinity of plane interfaces irradiated by therapeutic electron beams. The proposed model is based on an approximation of the Boltzmann Equation. The solutions presented to the equation are exact on its angular dependency, making it possible to observe that at low Z/high Z interfaces the dose enhancement is due to an increase of the backscattering. For the inverse situation a decrease of the backscattering can be observed. Calculations have been made for some tissue-metal interfaces irradiated by 13 MeV electron beam. The dose perturbations in tissue were obtained and the results were compared with experimental data as well as Monte Carlo simulations. In both cases the agreement found was very good. (author)

  17. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-06-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational times by MC simulations from hours to seconds. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and the Darcy\\'s one in reservoir simulators. This leads to an accurate description of thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

  18. Viral-Cellular DNA Junctions as Molecular Markers for Assessing Intra-Tumor Heterogeneity in Cervical Cancer and for the Detection of Circulating Tumor DNA

    Directory of Open Access Journals (Sweden)

    Katrin Carow

    2017-09-01

    Full Text Available The development of cervical cancer is frequently accompanied by the integration of human papillomaviruses (HPV DNA into the host genome. Viral-cellular junction sequences, which arise in consequence, are highly tumor specific. By using these fragments as markers for tumor cell origin, we examined cervical cancer clonality in the context of intra-tumor heterogeneity. Moreover, we assessed the potential of these fragments as molecular tumor markers and analyzed their suitability for the detection of circulating tumor DNA in sera of cervical cancer patients. For intra-tumor heterogeneity analyses tumors of 8 patients with up to 5 integration sites per tumor were included. Tumor islands were micro-dissected from cryosections of several tissue blocks representing different regions of the tumor. Each micro-dissected tumor area served as template for a single junction-specific PCR. For the detection of circulating tumor-DNA (ctDNA junction-specific PCR-assays were applied to sera of 21 patients. Samples were collected preoperatively and during the course of disease. In 7 of 8 tumors the integration site(s were shown to be homogenously distributed throughout different tumor regions. Only one tumor displayed intra-tumor heterogeneity. In 5 of 21 analyzed preoperative serum samples we specifically detected junction fragments. Junction-based detection of ctDNA was significantly associated with reduced recurrence-free survival. Our study provides evidence that HPV-DNA integration is as an early step in cervical carcinogenesis. Clonality with respect to HPV integration opens new perspectives for the application of viral-cellular junction sites as molecular biomarkers in a clinical setting such as disease monitoring.

  19. Crowding of Interacting Fluid Particles in Porous Media through Molecular Dynamics: Breakdown of Universality for Soft Interactions

    Science.gov (United States)

    Schnyder, Simon K.; Horbach, Jürgen

    2018-02-01

    Molecular dynamics simulations of interacting soft disks confined in a heterogeneous quenched matrix of soft obstacles show dynamics which is fundamentally different from that of hard disks. The interactions between the disks can enhance transport when their density is increased, as disks cooperatively help each other over the finite energy barriers in the matrix. The system exhibits a transition from a diffusive to a localized state, but the transition is strongly rounded. Effective exponents in the mean-squared displacement can be observed over three decades in time but depend on the density of the disks and do not correspond to asymptotic behavior in the vicinity of a critical point, thus, showing that it is incorrect to relate them to the critical exponents in the Lorentz model scenario. The soft interactions are, therefore, responsible for a breakdown of the universality of the dynamics.

  20. Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

    Science.gov (United States)

    Bourg, Ian C; Sposito, Garrison

    2010-03-15

    In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

  1. Molecular and stimulus-response profiles illustrate heterogeneity between peripheral and cord blood-derived human mast cells

    DEFF Research Database (Denmark)

    Jensen, Bettina M; Frandsen, Pernille; Raaby, Ellen Margrethe Nedergaard

    2014-01-01

    Different protocols exist for in vitro development of HuMCs from hematopoietic stem cells, which results in distinct mast cells regarding molecular markers and activation patterns. Here, we introduce a SR profile using immunological, neurogenic, and pharmacological stimuli to characterize cellular...... functionality. Mast cells were obtained from three culture protocols using two types of PBdMCs (CD34(+) PBdMC or CD133(+) PBdMC) and one type of CBdMC (CD133(+) CBdMC). We analyzed resting cells for specific mast cell markers at protein and mRNA levels, thereby creating a molecular profile. To characterize......-IgE stimulation. Here, the SR profile identified the CD133(+) PBdMC as the most active cells regarding secretion of IL-10, IL-13, GM-CSF, and TNF-α. Cells from all three culture protocols, however, produced IL-10 spontaneously at comparable levels. We recommend validating mast cell cultures by means of molecular...

  2. Temperature Dependence in Heterogeneous Nucleation with Application to the Direct Determination of Cluster Energy on Nearly Molecular Scale.

    Science.gov (United States)

    McGraw, Robert L; Winkler, Paul M; Wagner, Paul E

    2017-12-04

    A re-examination of measurements of heterogeneous nucleation of water vapor on silver nanoparticles is presented here using a model-free framework that derives the energy of critical cluster formation directly from measurements of nucleation probability. Temperature dependence is correlated with cluster stabilization by the nanoparticle seed and previously found cases of unusual increasing nucleation onset saturation ratio with increasing temperature are explained. A necessary condition for the unusual positive temperature dependence is identified, namely that the critical cluster be more stable, on a per molecule basis, than the bulk liquid to exhibit the effect. Temperature dependence is next examined in the classical Fletcher model, modified here to make the energy of cluster formation explicit in the model.  The contact angle used in the Fletcher model is identified as the microscopic contact angle, which can be directly obtained from heterogeneous nucleation experimental data by a recently developed analysis method. Here an equivalent condition, increasing contact angle with temperature, is found necessary for occurrence of unusual temperature dependence. Our findings have immediate applications to atmospheric particle formation and nanoparticle detection in condensation particle counters (CPCs).

  3. Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

    DEFF Research Database (Denmark)

    Wedberg, Nils Hejle Rasmus Ingemar; Abildskov, Jens; Peters, Günther H.J.

    2012-01-01

    In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method...... relies on determining the water content of the bulk phase and uses a combination of Kirkwood−Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents...

  4. Multi-scale Modeling of Compressible Single-phase Flow in Porous Media using Molecular Simulation

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-01-01

    potential model that accounts for the molecular quadrupole moment of fluids with non-spherical molecules such as CO2. The potential model was used to simulate the thermodynamic equilibrium properties for single-phase and two-phase systems using the canonical

  5. Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Tobias, D. J.

    2001-01-01

    Roč. 105, č. 43 (2001), s. 10468-10472 ISSN 1089-5647 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : air-solution interface * salt solutions * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.379, year: 2001

  6. [Levels and molecular heterogeneity of serotonin transporter protein in platelets of patients with different mental diseases: a comparative analysis with the use of monoclonal and polyclonal antibodies].

    Science.gov (United States)

    Brusov, O S; Faktor, M I; Zlobina, G P; Bologov, P V; Kaleda, V G; Oleĭchik, I V; Korenev, A N; Piatnitskiĭ, A N; Dupin, A M; Katasonov, A B; Morozova, M A; Beniashvili, A G; Lozier, R Kh; Pavlova, E V; Segal, O L; Massino, Iu S; Dmitriev, A D

    2001-01-01

    Polyclonal (PAb) and monoclonal (MAb) antibodies to CT2-epitope of the C-terminal fragment of serotonin transporter (SERT) protein were used to study the levels and molecular heterogeneity of platelet SERT in healthy donors and patients with affective (AD) and somatoform (SD) disorders, schizoaffective disorder (SAD) and schizophrenia. SERT was found to exist as high molecular wight (HMW) and low molecular weight (LMW) forms separated after electrophoresis. The levels of HMW and LMW forms of SERT were significantly, decreased in mentally ill patients as compared to healthy individuals. Unlike PAb, horse radish peroxidase (HRP)-conjugated MAbs were more sensitive and specific to SERT and could detect the LMW form of SERT as a duplet protein form with MW about 40 and 43 kDa. The MAb to CT2 C-terminal fragment of SERT conjugated with HRP is considered to be a new valuable tool for further investigation of SERT expression, properties, and posttranslation modification in the controls and in patients with different psychopathology.

  7. Sea spray aerosol chemical composition: elemental and molecular mimics for laboratory studies of heterogeneous and multiphase reactions.

    Science.gov (United States)

    Bertram, Timothy H; Cochran, Richard E; Grassian, Vicki H; Stone, Elizabeth A

    2018-04-03

    Sea spray aerosol particles (SSA), formed through wave breaking at the ocean surface, contribute to natural aerosol particle concentrations in remote regions of Earth's atmosphere, and alter the direct and indirect effects of aerosol particles on Earth's radiation budget. In addition, sea spray aerosol serves as suspended surface area that can catalyze trace gas reactions. It has been shown repeatedly that sea spray aerosol is heavily enriched in organic material compared to the surface ocean. The selective enrichment of organic material complicates the selection of representative molecular mimics of SSA for laboratory or computational studies. In this review, we first provide a short introduction to SSA formation processes and discuss chemical transformations of SSA that occur in polluted coastal regions and remote pristine air. We then focus on existing literature of the chemical composition of nascent SSA generated in controlled laboratory experiments and field investigations. We combine the evidence on the chemical properties of nascent SSA with literature measurements of SSA water uptake to assess SSA molecular composition and liquid water content. Efforts to speciate SSA organic material into molecular classes and specific molecules have led to the identification of saccharides, alkanes, free fatty acids, anionic surfactants, dicarboxylic acids, amino acids, proteinaceous matter, and other large macromolecules. However to date, less than 25% of the organic mass of nascent SSA has been quantified at a molecular level. As discussed here, quantitative measurements of size resolved elemental ratios, combined with determinations of water uptake properties, provides unique insight on the concentration of ions within SSA as a function of particle size, pointing to a controlling role for relative humidity and the hygroscopicity of SSA organic material at small particle diameters.

  8. Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry.

    Science.gov (United States)

    Alagar, Ananda Giri Babu; Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

    2016-01-08

    Small fields smaller than 4 × 4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model-based algorithms, X-ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS-Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth-of-dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth-dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1 × 1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1 × 1 cm2 field showed maximum deviation, except in 6MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower-density materials compared to high-density materials.

  9. Molecular mechanism of carbon nanotube to activate Subtilisin Carlsberg in polar and non-polar organic media

    Science.gov (United States)

    Zhang, Liyun; Li, Yuzhi; Yuan, Yuan; Jiang, Yuanyuan; Guo, Yanzhi; Li, Menglong; Pu, Xuemei

    2016-11-01

    In the work, we mainly used molecular dynamics (MD) simulation and protein structure network (PSN) to study subtilisin Carlsberg (SC) immobilized onto carbon nanotube (CNT) in water, acetonitrile and heptane solvents, in order to explore activation mechanism of enzymes in non-aqueous media. The result indicates that the affinity of SC with CNT follows the decreasing order of water > acetonitrile > heptane. The overall structure of SC and the catalytic triad display strong robustness to the change of environments, responsible for the activity retaining. However, the distances between two β-strands of substrate-binding pocket are significantly expanded by the immobilization in the increasing order of water communication paths to the substrate-binding pocket, leading to its larger change than the free-enzymes. Interestingly, the increase in the number of the pathways upon immobilization is not dependent on the absorbed extent but the desorbed one, indicating significant role of shifting process of experimental operations in influencing the functional region. In addition, some conserved and important hot-residues in the paths are identified, providing molecular information for functional modification.

  10. Molecularly Imprinted Polymers as Extracting Media for the Chromatographic Determination of Antibiotics in Milk

    Directory of Open Access Journals (Sweden)

    Dimitrios Bitas

    2018-02-01

    Full Text Available Milk-producing animals are typically kept stationary in overcrowded large-scale farms and in most cases under unsanitary conditions, which promotes the development of infections. In order to maintain sufficient health status among the herd or promote growth and increase production, farmers administer preventative antibiotic doses to the animals through their feed. However, many antibiotics used in cattle farms are intended for the treatment of bacterial infections in humans. This results in the development of antibiotic-resistant bacteria which pose a great risk for public health. Additionally, antibiotic residues are found in milk and dairy products, with potential toxic effects for the consumers. Hence the need of antibiotic residues monitoring in milk arises. Analytical methods were developed for the determination of antibiotics in milk, with key priority given to the analyte extraction and preconcentration step. Extraction can benefit from the production of molecularly imprinted polymers (MIPs that can be applied as sorbents for the extraction of specific antibiotics. This review focuses on the principals of molecular imprinting technology and synthesis methods of MIPs, as well as the application of MIPs and MIPs composites for the chromatographic determination of various antibiotic categories in milk found in the recent literature.

  11. Simulating propagation of decomposed elastic waves using low-rank approximate mixed-domain integral operators for heterogeneous transversely isotropic media

    KAUST Repository

    Cheng, Jiubing; Wu, Zedong; Alkhalifah, Tariq Ali

    2014-01-01

    decomposition in anisotropic media is costly as the operators involved is dependent on the velocity, and thus not stationary. In this abstract, we propose an efficient approach to directly extrapolate the decomposed elastic waves using lowrank approximate mixed

  12. Molecular Analysis of Collagen XVIII Reveals Novel Mutations, Presence of a Third Isoform, and Possible Genetic Heterogeneity in Knobloch Syndrome

    Science.gov (United States)

    Suzuki, O. T.; Sertié, A. L.; Der Kaloustian, V. M.; Kok, F.; Carpenter, M.; Murray, J.; Czeizel, A. E.; Kliemann, S. E.; Rosemberg, S.; Monteiro, M.; Olsen, B. R.; Passos-Bueno, M. R.

    2002-01-01

    Knobloch syndrome (KS) is a rare disease characterized by severe ocular alterations, including vitreoretinal degeneration associated with retinal detachment and occipital scalp defect. The responsible gene, COL18A1, has been mapped to 21q22.3, and, on the basis of the analysis of one family, we have demonstrated that a mutation affecting only one of the three COL18A1 isoforms causes this phenotype. We report here the results of the screening of both the entire coding region and the exon-intron boundaries of the COL18A1 gene (which includes 43 exons), in eight unrelated patients with KS. Besides 20 polymorphic changes, we identified 6 different pathogenic changes in both alleles of five unrelated patients with KS (three compound heterozygotes and two homozygotes). All are truncating mutations leading to deficiency of one or all collagen XVIII isoforms and endostatin. We have verified that, in exon 41, the deletion c3514-3515delCT, found in three unrelated alleles, is embedded in different haplotypes, suggesting that this mutation has occurred more than once. In addition, our results provide evidence of nonallelic genetic heterogeneity in KS. We also show that the longest human isoform (NC11-728) is expressed in several tissues (including the human eye) and that lack of either the short variant or all of the collagen XVIII isoforms causes similar phenotypes but that those patients who lack all forms present more-severe ocular alterations. Despite the small sample size, we found low endostatin plasma levels in those patients with mutations leading to deficiency of all isoforms; in addition, it seems that absence of all collagen XVIII isoforms causes predisposition to epilepsy. PMID:12415512

  13. Molecular heterogeneity in a patient-derived glioblastoma xenoline is regulated by different cancer stem cell populations.

    Directory of Open Access Journals (Sweden)

    Jo Meagan Garner

    Full Text Available Malignant glioblastoma (GBM is a highly aggressive brain tumor with a dismal prognosis and limited therapeutic options. Genomic profiling of GBM samples has identified four molecular subtypes (Proneural, Neural, Classical and Mesenchymal, which may arise from different glioblastoma stem-like cell (GSC populations. We previously showed that adherent cultures of GSCs grown on laminin-coated plates (Ad-GSCs and spheroid cultures of GSCs (Sp-GSCs had high expression of stem cell markers (CD133, Sox2 and Nestin, but low expression of differentiation markers (βIII-tubulin and glial fibrillary acid protein. In the present study, we characterized GBM tumors produced by subcutaneous and intracranial injection of Ad-GSCs and Sp-GSCs isolated from a patient-derived xenoline. Although they formed tumors with identical histological features, gene expression analysis revealed that xenografts of Sp-GSCs had a Classical molecular subtype similar to that of bulk tumor cells. In contrast xenografts of Ad-GSCs expressed a Mesenchymal gene signature. Adherent GSC-derived xenografts had high STAT3 and ANGPTL4 expression, and enrichment for stem cell markers, transcriptional networks and pro-angiogenic markers characteristic of the Mesenchymal subtype. Examination of clinical samples from GBM patients showed that STAT3 expression was directly correlated with ANGPTL4 expression, and that increased expression of these genes correlated with poor patient survival and performance. A pharmacological STAT3 inhibitor abrogated STAT3 binding to the ANGPTL4 promoter and exhibited anticancer activity in vivo. Therefore, Ad-GSCs and Sp-GSCs produced histologically identical tumors with different gene expression patterns, and a STAT3/ANGPTL4 pathway is identified in glioblastoma that may serve as a target for therapeutic intervention.

  14. Investigation on relationship between epicentral distance and growth curve of initial P-wave propagating in local heterogeneous media for earthquake early warning system

    Science.gov (United States)

    Okamoto, Kyosuke; Tsuno, Seiji

    2015-10-01

    In the earthquake early warning (EEW) system, the epicenter location and magnitude of earthquakes are estimated using the amplitude growth rate of initial P-waves. It has been empirically pointed out that the growth rate becomes smaller as epicentral distance becomes far regardless of the magnitude of earthquakes. So, the epicentral distance can be estimated from the growth rate using this empirical relationship. However, the growth rates calculated from different earthquakes at the same epicentral distance mark considerably different values from each other. Sometimes the growth rates of earthquakes having the same epicentral distance vary by 104 times. Qualitatively, it has been considered that the gap in the growth rates is due to differences in the local heterogeneities that the P-waves propagate through. In this study, we demonstrate theoretically how local heterogeneities in the subsurface disturb the relationship between the growth rate and the epicentral distance. Firstly, we calculate seismic scattered waves in a heterogeneous medium. First-ordered PP, PS, SP, and SS scatterings are considered. The correlation distance of the heterogeneities and fractional fluctuation of elastic parameters control the heterogeneous conditions for the calculation. From the synthesized waves, the growth rate of the initial P-wave is obtained. As a result, we find that a parameter (in this study, correlation distance) controlling heterogeneities plays a key role in the magnitude of the fluctuation of the growth rate. Then, we calculate the regional correlation distances in Japan that can account for the fluctuation of the growth rate of real earthquakes from 1997 to 2011 observed by K-NET and KiK-net. As a result, the spatial distribution of the correlation distance shows locality. So, it is revealed that the growth rates fluctuate according to the locality. When this local fluctuation is taken into account, the accuracy of the estimation of epicentral distances from initial P

  15. Wave propagation simulation in the upper core of sodium-cooled fast reactors using a spectral-element method for heterogeneous media

    Science.gov (United States)

    Nagaso, Masaru; Komatitsch, Dimitri; Moysan, Joseph; Lhuillier, Christian

    2018-01-01

    ASTRID project, French sodium cooled nuclear reactor of 4th generation, is under development at the moment by Alternative Energies and Atomic Energy Commission (CEA). In this project, development of monitoring techniques for a nuclear reactor during operation are identified as a measure issue for enlarging the plant safety. Use of ultrasonic measurement techniques (e.g. thermometry, visualization of internal objects) are regarded as powerful inspection tools of sodium cooled fast reactors (SFR) including ASTRID due to opacity of liquid sodium. In side of a sodium cooling circuit, heterogeneity of medium occurs because of complex flow state especially in its operation and then the effects of this heterogeneity on an acoustic propagation is not negligible. Thus, it is necessary to carry out verification experiments for developments of component technologies, while such kind of experiments using liquid sodium may be relatively large-scale experiments. This is why numerical simulation methods are essential for preceding real experiments or filling up the limited number of experimental results. Though various numerical methods have been applied for a wave propagation in liquid sodium, we still do not have a method for verifying on three-dimensional heterogeneity. Moreover, in side of a reactor core being a complex acousto-elastic coupled region, it has also been difficult to simulate such problems with conventional methods. The objective of this study is to solve these 2 points by applying three-dimensional spectral element method. In this paper, our initial results on three-dimensional simulation study on heterogeneous medium (the first point) are shown. For heterogeneity of liquid sodium to be considered, four-dimensional temperature field (three spatial and one temporal dimension) calculated by computational fluid dynamics (CFD) with Large-Eddy Simulation was applied instead of using conventional method (i.e. Gaussian Random field). This three-dimensional numerical

  16. A novel double-layer molecularly imprinted polymer film based surface plasmon resonance for determination of testosterone in aqueous media

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Yuan; Jing, Lijing; Ding, Yonghong; Wei, Tianxin, E-mail: txwei@bit.edu.cn

    2015-07-01

    Highlights: • The in-situ photo-grafting polymerization method was used to prepare the polymer film. • The synthesized MIF was layer stucture film. • The MIF exhibited good imprinting effect and highly selectivity. - Abstract: This work aimed to prepare a novel double-layer structure molecularly imprinted polymer film (MIF) on the surface plasmon resonance (SPR) sensor chips for detection of testosterone in aqueous media. The film was synthesized by in-situ UV photo polymerization. Firstly, the modification of gold surface of SPR chip was performed by 1-dodecanethiol. Then double-layer MIF was generated on the 1-dodecanethiol modified gold surface. The non-modified and imprinted surfaces were characterized by atomic force microscopy (AFM), fourier transform infrared (FTIR) spectroscopy and contact angle measurements. Analysis of SPR spectroscopy showed that the imprinted sensing film displayed good selectivity for testosterone compared to other analogues and the non-imprinted polymer film (NIF). Within the concentrations range of 1 × 10{sup −12}–1 × 10{sup −8} mol/L, the coupling angle changes of SPR were linear with the negative logarithm of testosterone concentrations (R{sup 2} = 0.993). Based on a signal/noise ratio of three, the detection limit was estimated to be 10{sup −12} mol/L. Finally, the developed MIF was successfully applied to the seawater detection of testosterone. The results in the experiments suggested that a combination of SPR sensing with MIF was a promising alternative method for detection of testosterone in aqueous media.

  17. A novel double-layer molecularly imprinted polymer film based surface plasmon resonance for determination of testosterone in aqueous media

    International Nuclear Information System (INIS)

    Tan, Yuan; Jing, Lijing; Ding, Yonghong; Wei, Tianxin

    2015-01-01

    Highlights: • The in-situ photo-grafting polymerization method was used to prepare the polymer film. • The synthesized MIF was layer stucture film. • The MIF exhibited good imprinting effect and highly selectivity. - Abstract: This work aimed to prepare a novel double-layer structure molecularly imprinted polymer film (MIF) on the surface plasmon resonance (SPR) sensor chips for detection of testosterone in aqueous media. The film was synthesized by in-situ UV photo polymerization. Firstly, the modification of gold surface of SPR chip was performed by 1-dodecanethiol. Then double-layer MIF was generated on the 1-dodecanethiol modified gold surface. The non-modified and imprinted surfaces were characterized by atomic force microscopy (AFM), fourier transform infrared (FTIR) spectroscopy and contact angle measurements. Analysis of SPR spectroscopy showed that the imprinted sensing film displayed good selectivity for testosterone compared to other analogues and the non-imprinted polymer film (NIF). Within the concentrations range of 1 × 10 −12 –1 × 10 −8 mol/L, the coupling angle changes of SPR were linear with the negative logarithm of testosterone concentrations (R 2 = 0.993). Based on a signal/noise ratio of three, the detection limit was estimated to be 10 −12 mol/L. Finally, the developed MIF was successfully applied to the seawater detection of testosterone. The results in the experiments suggested that a combination of SPR sensing with MIF was a promising alternative method for detection of testosterone in aqueous media

  18. Genome-Wide Transcription and Functional Analyses Reveal Heterogeneous Molecular Mechanisms Driving Pyrethroids Resistance in the Major Malaria Vector Anopheles funestus Across Africa.

    Science.gov (United States)

    Riveron, Jacob M; Ibrahim, Sulaiman S; Mulamba, Charles; Djouaka, Rousseau; Irving, Helen; Wondji, Murielle J; Ishak, Intan H; Wondji, Charles S

    2017-06-07

    Pyrethroid resistance in malaria vector, An. funestus is increasingly reported across Africa, threatening the sustainability of pyrethroid-based control interventions, including long lasting insecticidal nets (LLINs). Managing this problem requires understanding of the molecular basis of the resistance from different regions of the continent, to establish whether it is being driven by a single or independent selective events. Here, using a genome-wide transcription profiling of pyrethroid resistant populations from southern (Malawi), East (Uganda), and West Africa (Benin), we investigated the molecular basis of resistance, revealing strong differences between the different African regions. The duplicated cytochrome P450 genes ( CYP6P9a and CYP6P9b ) which were highly overexpressed in southern Africa are not the most upregulated in other regions, where other genes are more overexpressed, including GSTe2 in West (Benin) and CYP9K1 in East (Uganda). The lack of directional selection on both CYP6P9a and CYP6P9b in Uganda in contrast to southern Africa further supports the limited role of these genes outside southern Africa. However, other genes such as the P450 CYP9J11 are commonly overexpressed in all countries across Africa. Here, CYP9J11 is functionally characterized and shown to confer resistance to pyrethroids and moderate cross-resistance to carbamates (bendiocarb). The consistent overexpression of GSTe2 in Benin is coupled with a role of allelic variation at this gene as GAL4-UAS transgenic expression in Drosophila flies showed that the resistant 119F allele is highly efficient in conferring both DDT and permethrin resistance than the L119. The heterogeneity in the molecular basis of resistance and cross-resistance to insecticides in An. funestus populations throughout sub-Saharan African should be taken into account in designing resistance management strategies. Copyright © 2017 Riveron et al.

  19. Genome-Wide Transcription and Functional Analyses Reveal Heterogeneous Molecular Mechanisms Driving Pyrethroids Resistance in the Major Malaria Vector Anopheles funestus Across Africa

    Science.gov (United States)

    Riveron, Jacob M.; Ibrahim, Sulaiman S.; Mulamba, Charles; Djouaka, Rousseau; Irving, Helen; Wondji, Murielle J.; Ishak, Intan H.; Wondji, Charles S.

    2017-01-01

    Pyrethroid resistance in malaria vector, An. funestus is increasingly reported across Africa, threatening the sustainability of pyrethroid-based control interventions, including long lasting insecticidal nets (LLINs). Managing this problem requires understanding of the molecular basis of the resistance from different regions of the continent, to establish whether it is being driven by a single or independent selective events. Here, using a genome-wide transcription profiling of pyrethroid resistant populations from southern (Malawi), East (Uganda), and West Africa (Benin), we investigated the molecular basis of resistance, revealing strong differences between the different African regions. The duplicated cytochrome P450 genes (CYP6P9a and CYP6P9b) which were highly overexpressed in southern Africa are not the most upregulated in other regions, where other genes are more overexpressed, including GSTe2 in West (Benin) and CYP9K1 in East (Uganda). The lack of directional selection on both CYP6P9a and CYP6P9b in Uganda in contrast to southern Africa further supports the limited role of these genes outside southern Africa. However, other genes such as the P450 CYP9J11 are commonly overexpressed in all countries across Africa. Here, CYP9J11 is functionally characterized and shown to confer resistance to pyrethroids and moderate cross-resistance to carbamates (bendiocarb). The consistent overexpression of GSTe2 in Benin is coupled with a role of allelic variation at this gene as GAL4-UAS transgenic expression in Drosophila flies showed that the resistant 119F allele is highly efficient in conferring both DDT and permethrin resistance than the L119. The heterogeneity in the molecular basis of resistance and cross-resistance to insecticides in An. funestus populations throughout sub-Saharan African should be taken into account in designing resistance management strategies. PMID:28428243

  20. Photon propagation in heterogeneous optical media with spatial correlations: enhanced mean-free-paths and wider-than-exponential free-path distributions

    International Nuclear Information System (INIS)

    Davis, A.B.; Marshak, Alexander

    2004-01-01

    Beer's law of exponential decay in direct transmission is well-known but its break-down in spatially variable optical media has been discussed only sporadically in the literature. We document here this break-down in three-dimensional (3D) media with complete generality and explore its ramifications for photon propagation. We show that effective transmission laws and their associated free-path distributions (FPDs) are in fact never exactly exponential in variable media of any kind. Moreover, if spatial correlations in the extinction field extend at least to the scale of the mean-free-path (MFP), FPDs are necessarily wider-than-exponential in the sense that all higher-order moments of the relevant mean-field FPDs exceed those of the exponential FPD, even if it is tuned to yield the proper MFP. The MFP itself is always larger than the inverse of average extinction in a variable medium. In a vast and important class of spatially-correlated random media, the MFP is indeed the average of the inverse of extinction. We translate these theoretical findings into a practical method for deciding a priori when 3D effects become important. Finally, we discuss an obvious but limited analogy between our analysis of spatial variability and the well-known effects of strong spectral variability in gaseous media when observed or modeled at moderate resolution

  1. Investigating the composition of organic aerosol resulting from cyclohexene ozonolysis: low molecular weight and heterogeneous reaction products

    Directory of Open Access Journals (Sweden)

    J. F. Hamilton

    2006-01-01

    Full Text Available The composition of organic aerosol formed from the gas phase ozonolysis of cyclohexene has been investigated in a smog chamber experiment. Comprehensive gas chromatography with time of flight mass spectrometric detection was used to determine that dicarboxylic acids and corresponding cyclic anhydrides dominated the small gas phase reaction products found in aerosol sampled during the first hour after initial aerosol formation. Structural analysis of larger more polar molecules was performed using liquid chromatography with ion trap tandem mass spectrometry. This indicated that the majority of identified organic mass was in dimer form, built up from combinations of the most abundant small acid molecules, with frequent indication of the inclusion of adipic acid. Trimers and tetramers potentially formed via similar acid combinations were also observed in lower abundances. Tandem mass spectral data indicated dimers with either acid anhydride or ester functionalities as the linkage between monomers. High-resolution mass spectrometry identified the molecular formulae of the most abundant dimer species to be C10H16O6, C11H18O6, C10H14O8 and C11H16O8 and could be used in some cases to reduce uncertainty in exact chemical structure determination by tandem MS.

  2. Molecular dynamics simulations of shock compressed heterogeneous materials. II. The graphite/diamond transition case for astrophysics applications

    Science.gov (United States)

    Pineau, N.; Soulard, L.; Colombet, L.; Carrard, T.; Pellé, A.; Gillet, Ph.; Clérouin, J.

    2015-03-01

    We present a series of molecular dynamics simulations of the shock compression of copper matrices containing a single graphite inclusion: these model systems can be related to some specific carbon-rich rocks which, after a meteoritic impact, are found to contain small fractions of nanodiamonds embedded in graphite in the vicinity of high impedance minerals. We show that the graphite to diamond transformation occurs readily for nanometer-sized graphite inclusions, via a shock accumulation process, provided the pressure threshold of the bulk graphite/diamond transition is overcome, independently of the shape or size of the inclusion. Although high diamond yields (˜80%) are found after a few picoseconds in all cases, the transition is non-isotropic and depends substantially on the relative orientation of the graphite stack with respect to the shock propagation, leading to distinct nucleation processes and size-distributions of the diamond grains. A substantial regraphitization process occurs upon release and only inclusions with favorable orientations likely lead to the preservation of a fraction of this diamond phase. These results agree qualitatively well with the recent experimental observations of meteoritic impact samples.

  3. Polyionic polymers – heterogeneous media for metal nanoparticles as catalyst in Suzuki–Miyaura and Heck–Mizoroki reactions under flow conditions

    Directory of Open Access Journals (Sweden)

    Klaas Mennecke

    2009-05-01

    Full Text Available The preparation of monolithic polyionic supports which serve as efficient heterogeneous supports for palladium(0 nanoparticles is described. These functionalized polymers were incorporated inside a flow reactor and employed in Suzuki–Miyaura and Heck cross couplings under continuous flow conditions.

  4. The Migration and Entrapment of DNAPLs in Physically and Chemically Heterogeneous Porous Media - Final Report - 09/15/1996 - 09/15/2000; FINAL

    International Nuclear Information System (INIS)

    Abriola, L. M.; Demond, A. H.

    2000-01-01

    Hazardous dense nonaqueous phase liquids (DNAPLs), such as chlorinated solvents, are slightly water soluble and pose a serious threat to soil and groundwater supplies in many portions of the United States. The migration and entrapment of DNAPLs in the subsurface environment is typically believed to be controlled by physical heterogeneities; i.e, layers and lenses of contrasting soil texture. The rationale for this assumption is that capillarity, as determined by the soil texture, is the dominant transport mechanism. Capillarity also depends on interfacial tension and medium wettability. Interfacial tension and medium wettability may be spatially and temporally dependent due to variations in aqueous phase chemistry, contaminant aging, and/or variations in mineralogy and organic matter distributions. Such chemical heterogeneities have largely been ignored to date, even though they are known to have dramatic effects on the hydraulic property relations. Numerical multiphase flow and transport models typically assume that solids are water-wet and that interfacial tension is constant. The primary objective of this research is to investigate the influence of coupled physical and chemical heterogeneities on the migration and entrapment of DNAPLs. This objective will be accomplished through a combination of laboratory and numerical experiments. Laboratory experiments will be conducted to examine: (i) aqueous phase chemistry effects on medium wettability and interfacial tension; and (ii) relative permeability-saturation-capillary pressure relations for chemically heterogeneous systems. An important objective of this research is to modify a two-dimensional multiphase flow and transport model to account for chemically and physically heterogeneous systems. This numerical simulator will be used in conjunction with independently measured parameters to simulate two-dimensional DNAPL infiltration experiments. Comparisons of simulated and laboratory data will provide a means to

  5. Low molecular weight dextran provides similar optical coherence tomography coronary imaging compared to radiographic contrast media.

    Science.gov (United States)

    Frick, Kyle; Michael, Tesfaldet T; Alomar, Mohammed; Mohammed, Atif; Rangan, Bavana V; Abdullah, Shuaib; Grodin, Jerrold; Hastings, Jeffrey L; Banerjee, Subhash; Brilakis, Emmanouil S

    2014-11-01

    Optical coherence tomography (OCT) coronary imaging requires displacement of red blood cells from the vessel lumen. This is usually accomplished using radiographic contrast. Low molecular weight dextran has low cost and is safe in low volumes. In the present study, we compared dextran with contrast for coronary OCT imaging. Fifty-one vessels in 26 patients were sequentially imaged using manual injection of radiographic contrast (iodixanol) and dextran. OCT images were analyzed at 1 mm intervals to determine the image clarity (defined as a visible lumen border > 270°) and to measure the lumen area and lumen diameter. To correct for the refractive index of dextran, the dextran area measurements were multiplied by 1.117 and the dextran length measurements were multiplied by 1.057. A total of 3,418 cross-sections (1,709 with contrast and 1,709 with dextran) were analyzed. There were no complications related to OCT imaging or to contrast or dextran administration. Clear image segments were observed in 97.0% vs. 96.7% of the cross-sections obtained with contrast and dextran, respectively (P = 0.45). The mean lumen areas were also similar: 6.69 ± 1.95 mm(2) with iodixanol vs. 7.06 ± 2.06 mm(2) with dextran (correlation coefficient 0.984). The image quality and measurements during OCT image acquisition are similar for dextran and contrast. Dextran could be used instead of contrast for OCT imaging, especially in patients in whom contrast load minimization is desired. © 2013 Wiley Periodicals, Inc.

  6. miRNA-135b Contributes to Triple Negative Breast Cancer Molecular Heterogeneity: Different Expression Profile in Basal-like Versus non-Basal-like Phenotypes.

    Science.gov (United States)

    Uva, Paolo; Cossu-Rocca, Paolo; Loi, Federica; Pira, Giovanna; Murgia, Luciano; Orrù, Sandra; Floris, Matteo; Muroni, Maria Rosaria; Sanges, Francesca; Carru, Ciriaco; Angius, Andrea; De Miglio, Maria Rosaria

    2018-01-01

    The clinical and genetic heterogeneity of Triple Negative Breast Cancer (TNBC) and the lack of unambiguous molecular targets contribute to the inadequacy of current therapeutic options for these variants. MicroRNAs (miRNA) are a class of small highly conserved regulatory endogenous non-coding RNA, which can alter the expression of genes encoding proteins and may play a role in the dysregulation of cellular pathways. Our goal was to improve the knowledge of the molecular pathogenesis of TNBC subgroups analyzing the miRNA expression profile, and to identify new prognostic and predictive biomarkers. We conducted a human miRNome analysis by TaqMan Low Density Array comparing different TNBC subtypes, defined by immunohistochemical basal markers EGFR and CK5/6. RT-qPCR confirmed differential expression of microRNAs. To inspect the function of the selected targets we perform Gene Ontology and KEGG enrichment analysis. We identified a single miRNA signature given by miR-135b expression level, which was strictly related to TNBC with basal-like phenotype. miR-135b target analysis revealed a role in the TGF-beta, WNT and ERBB pathways. A significant positive correlation was identified between neoplastic proliferative index and miR-135b expression. These findings confirm the oncogenic roles of miR-135b in the pathogenesis of TNBC expressing basal markers. A potential negative prognostic role of miR-135b overexpression might be related to the positive correlation with high proliferative index. Our study implies potential clinical applications: miR-135b could be a potential therapeutic target in basal-like TNBCs.

  7. Study of heterogeneous multiplying and non-multiplying media by the neutron pulsed source technique; Etude des milieux heterogenes multiplicateurs et non-multiplicateurs par la technique de la source pulsee de neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Deniz, V [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-06-01

    The pulsed neutron technique consists essentially in sending in the medium to be studied a short neutron pulse and in determining the asymptotic decay constant of the generated population. The variation of the decay constant as a function of the size of the medium allows the medium characteristics to be defined. This technique has been largely developed these last years and has been applied as well to moderator as to multiplying media, in most cases homogeneous ones. We considered of interest of apply this technique to lattices, to see if useful informations could be collected for lattice calculations. We present here a general theoretical study of the problem, and results and interpretation of a series of experiments made on graphite lattices. There is a good agreement for non-multiplying media. In the case of multiplying media, it is shown that the age value used until now in graphite lattices calculations is over-estimated by about 10 per cent. [French] La technique de la pulsation neutronique consiste essentiellement a envoyer dans le milieu a etudier une courte bouffee de neutrons et a determiner la constante de decroissance asymptotique de la population engendree. La variation de cette constante de decroissance en fonction des dimensions du milieu permet de determiner ses caracteristiques. Cette technique a connu ces dernieres annees un grand essor et a ete appliquee a des moderateurs et des milieux multiplicateurs. Il s'agissait dans la plupart des cas de milieux homogenes. Il nous a semble interessant de l'utiliser dans le cas des reseaux, afin de voir si ces experiences peuvent fournir des renseignements utiles aux calculs. Nous presentons ici une etude theorique generale du probleme, ainsi que les resultats et l'interpretation d'une serie d'experiences faites sur des reseaux a graphite. L'accord est bon dans le cas des reseaux non-multiplicateurs. Dans le cas des reseaux multiplicateurs, on montre que la valeur de l'age utilisee jusqu'ici dans les calculs

  8. Ceria-Based Mixed Oxide Supported Nano-Gold as an Efficient and Durable Heterogeneous Catalyst for Oxidative Dehydrogenation of Amines to Imines Using Molecular Oxygen

    Directory of Open Access Journals (Sweden)

    Bashir Ahmad Dar

    2012-06-01

    Full Text Available The present work is intended to determine the catalytic activity of Mixed Oxide supported gold for aerobic oxidative dehydrogenation of amines to imines using Ceria as a main constituent of the each support. The model catalysts Au/CeO2:TiO2 Au/CeO2:SiO2, Au/CeO2:ZrO2 and Au/CeO2:Al2Os were prepared by deposition co-precipitation method and deposition of gold was determined by EDEX analysis. The supported nano-gold catalyzes the dehydrogenation of secondary amines to imines without loss of activity. On recycling good amount of product yield is obtained. Oxidation of secondary amines to imines is carried at 100˚C and almost 90 % conversion was obtained with >99% selectivity. © 2012 BCREC UNDIP. All rights reservedReceived: 26th December 2011; Revised: 7th June 2012; Accepted: 13rd June 2012[How to Cite: B.A. Dar, M. Sharma, B. Singh. (2012. Ceria-Based Mixed Oxide Supported Nano-Gold as an Efficient and Durable Heterogeneous Catalyst for Oxidative Dehydrogenation of Amines to Imines Using Molecular Oxygen. Bulletin of Chemical Reaction Engineering & Catalysis, 7(1: 79-84.  doi:10.9767/bcrec.7.1.1257.79-84][How to Link / DOI: http://dx.doi.org/10.9767/bcrec.7.1.1257.79-84 ] | View in 

  9. Micromechanics of heterogeneous materials

    CERN Document Server

    Buryachenko, Valeriy

    2007-01-01

    Here is an accurate and timely account of micromechanics, which spans materials science, mechanical engineering, applied mathematics, technical physics, geophysics, and biology. The book features rigorous and unified theoretical methods of applied mathematics and statistical physics in the material science of microheterogeneous media. Uniquely, it offers a useful demonstration of the systematic and fundamental research of the microstructure of the wide class of heterogeneous materials of natural and synthetic nature.

  10. Viscous fingering with permeability heterogeneity

    International Nuclear Information System (INIS)

    Tan, C.; Homsy, G.M.

    1992-01-01

    Viscous fingering in miscible displacements in the presence of permeability heterogeneities is studied using two-dimensional simulations. The heterogeneities are modeled as stationary random functions of space with finite correlation scale. Both the variance and scale of the heterogeneities are varied over modest ranges. It is found that the fingered zone grows linearly in time in a fashion analogous to that found in homogeneous media by Tan and Homsy [Phys. Fluids 31, 1330 (1988)], indicating a close coupling between viscous fingering on the one hand and flow through preferentially more permeable paths on the other. The growth rate of the mixing zone increases monotonically with the variance of the heterogeneity, as expected, but shows a maximum as the correlation scale is varied. The latter is explained as a ''resonance'' between the natural scale of fingers in homogeneous media and the correlation scale

  11. Formation of high-molecular-weight compounds via the heterogeneous reactions of gaseous C8-C10 n-aldehydes in the presence of atmospheric aerosol components

    Science.gov (United States)

    Han, Yuemei; Kawamura, Kimitaka; Chen, Qingcai; Mochida, Michihiro

    2016-02-01

    A laboratory study on the heterogeneous reactions of straight-chain aldehydes was performed by exposing n-octanal, nonanal, and decanal vapors to ambient aerosol particles. The aerosol and blank filters were extracted using methanol. The extracts were nebulized and the resulting compositions were examined using a high-resolution time-of-flight aerosol mass spectrometer. The mass spectral analysis showed that the exposures of the aldehydes to aerosol samples increased the peak intensities in the high mass range. The peaks in the mass spectra of the aerosol samples after exposure to different aldehydes were characterized by a homologous series of peak shifts due to the addition of multiple CH2 units. This result is explained by the formation of high-molecular-weight (HMW) compounds that contain single or multiple aldehyde moieties. The HMW fragment peaks for the blank filters exposed to n-aldehydes were relatively weak, indicating an important contribution from the ambient aerosol components to the formation of the HMW compounds. Among the factors affecting the overall interaction of aldehydes with atmospheric aerosol components, gas phase diffusion possibly limited the reactions under the studied conditions; therefore, their occurrence to a similar degree in the atmosphere is not ruled out, at least for the reactions involving n-nonanal and decanal. The major formation pathways for the observed HMW products may be the self-reactions of n-aldehydes mediated by atmospheric aerosol components and the reactions of n-aldehydes with organic aerosol components. The observed formation of HMW compounds encourages further investigations into their effects on the aerosol properties as well as the organic aerosol mass in the atmosphere.

  12. Recapitulation of tumor heterogeneity and molecular signatures in a 3D brain cancer model with decreased sensitivity to histone deacetylase inhibition.

    Directory of Open Access Journals (Sweden)

    Stuart J Smith

    Full Text Available INTRODUCTION: Physiologically relevant pre-clinical ex vivo models recapitulating CNS tumor micro-environmental complexity will aid development of biologically-targeted agents. We present comprehensive characterization of tumor aggregates generated using the 3D Rotary Cell Culture System (RCCS. METHODS: CNS cancer cell lines were grown in conventional 2D cultures and the RCCS and comparison with a cohort of 53 pediatric high grade gliomas conducted by genome wide gene expression and microRNA arrays, coupled with immunohistochemistry, ex vivo magnetic resonance spectroscopy and drug sensitivity evaluation using the histone deacetylase inhibitor, Vorinostat. RESULTS: Macroscopic RCCS aggregates recapitulated the heterogeneous morphology of brain tumors with a distinct proliferating rim, necrotic core and oxygen tension gradient. Gene expression and microRNA analyses revealed significant differences with 3D expression intermediate to 2D cultures and primary brain tumors. Metabolic profiling revealed differential profiles, with an increase in tumor specific metabolites in 3D. To evaluate the potential of the RCCS as a drug testing tool, we determined the efficacy of Vorinostat against aggregates of U87 and KNS42 glioblastoma cells. Both lines demonstrated markedly reduced sensitivity when assaying in 3D culture conditions compared to classical 2D drug screen approaches. CONCLUSIONS: Our comprehensive characterization demonstrates that 3D RCCS culture of high grade brain tumor cells has profound effects on the genetic, epigenetic and metabolic profiles of cultured cells, with these cells residing as an intermediate phenotype between that of 2D cultures and primary tumors. There is a discrepancy between 2D culture and tumor molecular profiles, and RCCS partially re-capitulates tissue specific features, allowing drug testing in a more relevant ex vivo system.

  13. Electroactivity of cobalt and nickel glyoximes with regard to the electro-reduction of protons into molecular hydrogen in acidic media

    Energy Technology Data Exchange (ETDEWEB)

    Pantani, O.; Anxolabehere-Mallart, E.; Aukauloo, A. [Equipe de Chimie Inorganique, Institut de Chimie Moleculaire et des Materiaux d' Orsay, UMR 8182, Universite Paris Sud, bat 420, 91405 Orsay Cedex (France); Millet, P. [Equipe de Physico-Chimie de l' Etat Solide, Institut de Chimie Moleculaire et des Materiaux d' Orsay, UMR 8182, Universite Paris Sud, bat 420, 91405 Orsay Cedex (France)

    2007-01-15

    Water electrolysis is a key technological process for the production of hydrogen and the storage of intermittent and renewable energy sources. For domestic applications, the proton exchange membrane (PEM) process provides a safe and efficient way to split water into molecular hydrogen and oxygen but this technology, which requires platinum family electro-catalysts, remains too expensive. Molecular chemistry offers new opportunities for synthesizing alternative low-cost compounds, sufficiently stable in strong acidic media. In this paper, results obtained with different nickel and cobalt glyoximes are presented. They have been chemically (using UV-visible spectroscopy) and electrochemically (using cyclic voltammetry and spectro-electrochemistry) characterized. Their ability to electroreduce protons into molecular hydrogen from aqueous acidic solutions is discussed, the compounds being either dissolved in solution or immobilized at the surface of a solid electrode using recast Nafion{sup (R)} films in view of PEM applications. (author)

  14. Contribution to analytical solution of neutron slowing down problem in homogeneous and heterogeneous media; Prilog analitickom resavanju problema usporavanja neutrona u homogenim i heterogenim sredinama

    Energy Technology Data Exchange (ETDEWEB)

    Stefanovic, D B [Institute of Nuclear Sciences Boris Kidric, Vinca, Beograd (Yugoslavia)

    1970-07-01

    The objective of this work is to describe the new analytical solution of the neutron slowing down equation for infinite monoatomic media with arbitrary energy dependence of cross section. The solution is obtained by introducing Green slowing down functions instead of starting from slowing down equations directly. The previously used methods for calculation of fission neutron spectra in the reactor cell were numerical. The proposed analytical method was used for calculating the space-energy distribution of fast neutrons and number of neutron reactions in a thermal reactor cell. The role of analytical method in solving the neutron slowing down in reactor physics is to enable understating of the slowing down process and neutron transport. The obtained results could be used as standards for testing the accuracy od approximative and practical methods.

  15. Educational Potential of New Media

    Directory of Open Access Journals (Sweden)

    Maria Yu. Kazak

    2017-11-01

    Full Text Available Digitalization of the mass media, which has radically changed the information environment, creates new opportunities for self-education and upgrowth of the audience. The paper defines the communicative and cultural status of new media, characterizes the socio-cultural and technological aspects of their dynamics; substantiates the necessity of elaborating mechanisms for systematization of heterogeneous information flows and elaborating criteria for their evaluation in the era of globalization of the media sphere, what implies a qualitatively different level of media competence of the audience, provided with such factors as media education, media coverage, media criticism. The definition of concepts "media competence", "media enlightenment", "media education", "media criticism" is given and their functional areas are delineated. Social networks are considered as an important tool for media enlightenment which provides significant opportunities for promoting cultural achievements in the new media environment.

  16. Influence of ionizing radiation on synthesis and molecular heterogeneity of catalase in tissue culture of Rauwolfia serpentina; Vliyanie ioniziruyushchego izlucheniya na biosintez i molekulyarnuyu geterogennost' katalazy v kul'ture tkani Rauwolfia serpentina

    Energy Technology Data Exchange (ETDEWEB)

    Komov, V P; Bespalova, E V; Strelkova, M A [Sankt-Peterburgskaya Khimiko-Farmatsevticheskaya Akademiya, Kafedra Biologii, S.-Peterburg (Russian Federation)

    1998-12-01

    Changes in activity and molecular heterogeneity of catalase in tissue culture of Rauwolfia serpentina following irradiation in early growth period at the doses of 8 and 50 Gy has been studied. Ionizing radiation accelerate the synthesis and degradation rates of catalase and total protein. A comparative study of changes in enzyme and protein turnover during growth on irradiated and non-irradiated medium has been made.

  17. Impact of small-scale saline tracer heterogeneity on electrical resistivity monitoring in fully and partially saturated porous media: Insights from geoelectrical milli-fluidic experiments

    Science.gov (United States)

    Jougnot, Damien; Jiménez-Martínez, Joaquín; Legendre, Raphaël; Le Borgne, Tanguy; Méheust, Yves; Linde, Niklas

    2018-03-01

    Time-lapse electrical resistivity tomography (ERT) is a geophysical method widely used to remotely monitor the migration of electrically-conductive tracers and contaminant plumes in the subsurface. Interpretations of time-lapse ERT inversion results are generally based on the assumption of a homogeneous solute concentration below the resolution limits of the tomogram depicting inferred electrical conductivity variations. We suggest that ignoring small-scale solute concentration variability (i.e., at the sub-resolution scale) is a major reason for the often-observed apparent loss of solute mass in ERT tracer studies. To demonstrate this, we developed a geoelectrical milli-fluidic setup where the bulk electric conductivity of a 2D analogous porous medium, consisting of cylindrical grains positioned randomly inside a Hele-Shaw cell, is monitored continuously in time while saline tracer tests are performed through the medium under fully and partially saturated conditions. High resolution images of the porous medium are recorded with a camera at regular time intervals, and provide both the spatial distribution of the fluid phases (aqueous solution and air), and the saline solute concentration field (where the solute consists of a mixture of salt and fluorescein, the latter being used as a proxy for the salt concentration). Effective bulk electrical conductivities computed numerically from the measured solute concentration field and the spatial distributions of fluid phases agree well with the measured bulk conductivities. We find that the effective bulk electrical conductivity is highly influenced by the connectivity of high electrical conductivity regions. The spatial distribution of air, saline tracer fingering, and mixing phenomena drive temporal changes in the effective bulk electrical conductivity by creating preferential paths or barriers for electrical current at the pore-scale. The resulting heterogeneities in the solute concentrations lead to strong anisotropy

  18. New filter media development for effective control of trimethysilanol (TMS) and related low molecular weight silicon containing organic species in the photobay ambient

    Science.gov (United States)

    Grayfer, Anatoly; Belanger, Frank V.; Cate, Phillip; Ruede, David

    2007-03-01

    The authors present results of extensive studies on the chemical behavior of low molecular weight silicon-containing species (LMWS) and associated challenges of their analytical determination and control to prevent adverse influence on critical optical elements of exposure tools. In their paper the authors describe a non-traditional approach to the creation of a TMS gaseous source for filter media development and an engineering solution to the challenge of controlling LMWS - a solution that shows a significant advantage over currently existing approaches.

  19. Reservoir simulation with imposed flux continuity conditions on heterogeneous and anisotropic media for general geometries, and the inclusion of hysteresis in forward modeling

    Energy Technology Data Exchange (ETDEWEB)

    Eigestad, Geir Terje

    2003-04-01

    The thesis is divided into two main parts. Part I gives an overview and summary of the theory that lies behind the flow equations and the discretization principles used in the work. Part II is a collection of research papers that have been written by the candidate (in collaboration with others). The main objective of this thesis is the discretization of an elliptic PDE which describes the pressure in a porous medium. The porous medium will in general be described by permeability tensors which are heterogeneous and anisotropic. In addition, the geometry is often complex for practical applications. This requires discretization approaches that are suited for the problems in mind. The discretization approaches used here are based on imposed flux and potential continuity, and will be discussed in detail in Chapter 3 of Part I. These methods are called Multi Point Flux Approximation Methods, and the acronym MPFA will be used for them. Issues related to these methods will be the main issue of this thesis. The rest of this thesis is organised as follows: Part I: Chapter 1 gives a brief overview of the physics and mathematics behind reservoir simulation. The standard mass balance equations are presented, and we try to explain what reservoir simulation is. Some standard discretization s methods are briefly discussed in Chapter 2. The main focus in Part I is on the MPFA discretization approach for various geometries, and is given in Chapter 3. Some details may have been left out in the papers of Part II, and the section serves both as a summary of the discretization method(s), as well as a more detailed description than what is found in the papers. In Chapter 4, extensions to handle time dependent and nonlinear problems are discussed. Some of the numerical examples presented in Part II deal with two phase flow, and are based on the extension given in this chapter. Chapter 5 discusses numerical results that have been obtained for the MPFA methods for elliptic problems, and

  20. Heterogeneous reactors

    International Nuclear Information System (INIS)

    Moura Neto, C. de; Nair, R.P.K.

    1979-08-01

    The microscopic study of a cell is meant for the determination of the infinite multiplication factor of the cell, which is given by the four factor formula: K(infinite) = n(epsilon)pf. The analysis of an homogeneous reactor is similar to that of an heterogeneous reactor, but each factor of the four factor formula can not be calculated by the formulas developed in the case of an homogeneous reactor. A great number of methods was developed for the calculation of heterogeneous reactors and some of them are discussed. (Author) [pt

  1. Simulation of Tracer Transport in Porous Media: Application to Bentonites

    International Nuclear Information System (INIS)

    Bru, A.; Casero, D.

    2001-01-01

    We present a formal framework to describe tracer transport in heterogeneous media, such as porous media like bentonites. In these media, mean field approximation is not valid because there exist some geometrical constraints and the transport is anomalous. (Author)

  2. Heterogeneous Gossip

    Science.gov (United States)

    Frey, Davide; Guerraoui, Rachid; Kermarrec, Anne-Marie; Koldehofe, Boris; Mogensen, Martin; Monod, Maxime; Quéma, Vivien

    Gossip-based information dissemination protocols are considered easy to deploy, scalable and resilient to network dynamics. Load-balancing is inherent in these protocols as the dissemination work is evenly spread among all nodes. Yet, large-scale distributed systems are usually heterogeneous with respect to network capabilities such as bandwidth. In practice, a blind load-balancing strategy might significantly hamper the performance of the gossip dissemination.

  3. A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction

    Science.gov (United States)

    Cho, S. Y.; Yetter, R. A.; Dryer, F. L.

    1992-01-01

    Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.

  4. Wave Velocity Estimation in Heterogeneous Media

    KAUST Repository

    Asiri, Sharefa M.; Laleg-Kirati, Taous-Meriem

    2016-01-01

    In this paper, modulating functions-based method is proposed for estimating space-time dependent unknown velocity in the wave equation. The proposed method simplifies the identification problem into a system of linear algebraic equations. Numerical

  5. Stress Wave Propagation Through Heterogeneous Media

    National Research Council Canada - National Science Library

    2002-01-01

    .... In this work the influence of interface scattering on finite-amplitude shock waves was experimentally investigated by impacting flyer plates onto periodically layered polycarbonate/6061 aluminum...

  6. Wave Velocity Estimation in Heterogeneous Media

    KAUST Repository

    Asiri, Sharefa M.

    2016-03-21

    In this paper, modulating functions-based method is proposed for estimating space-time dependent unknown velocity in the wave equation. The proposed method simplifies the identification problem into a system of linear algebraic equations. Numerical simulations on noise-free and noisy cases are provided in order to show the effectiveness of the proposed method.

  7. Heterogeneous catalysis in complex, condensed reaction media

    Energy Technology Data Exchange (ETDEWEB)

    Cantu, David C.; Wang, Yang-Gang; Yoon, Yeohoon; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Weber, Robert S.

    2017-07-01

    Many reactions required for the upgrading of biomass into fuels and chemicals—hydrogenation, hydrodeoxygenation, hydrocracking—are ostensibly similar to those practiced in the upgrading of petroleum into fuels. But, repurposing hydroprocessing catalysts from refinery operations to treat bio-oil has proved to be unsatisfactory. New catalysts are needed because the composition of the biogenic reactants differs from that of petroleum-derived feedstocks (e.g. the low concentration of sulfur in cellulose-derived biomass precludes use of metal sulfide catalysts unless sulfur is added to the reaction stream). New processes are needed because bio-oils oligomerize rapidly, forming intractable coke and “gunk”, at temperatures so low that the desired upgrading reactions are impractically slow, and so low that the bio-oil upgrading must be handled as a condensed fluid. Ideally, the new catalysts and processes would exploit the properties of the multiple phases present in condensed bio-oil, notably the polarizability and structure of the fluid near a catalyst’s surface in the cybotactic region. The results of preliminary modeling of the cybotactic region of different catalyst surfaces in the hydrogenation of phenol suggest that Pd catalysts supported on hydrophilic surfaces are more active than catalysts based on lipophilic supports because the former serve to enhance the concentration of the phenol in the vicinity of the Pd. The effect stems from thermodynamics, not the rate of mass transport. This work was supported by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

  8. Heterogeneous Active Matter

    Science.gov (United States)

    Kolb, Thomas; Klotsa, Daphne

    Active systems are composed of self-propelled (active) particles that locally convert energy into motion and exhibit emergent collective behaviors, such as fish schooling and bird flocking. Most works so far have focused on monodisperse, one-component active systems. However, real systems are heterogeneous, and consist of several active components. We perform molecular dynamics simulations of multi-component active matter systems and report on their emergent behavior. We discuss the phase diagram of dynamic states as well as parameters where we see mixing versus segregation.

  9. Tumor Heterogeneity and Drug Resistance

    International Nuclear Information System (INIS)

    Kucerova, L.; Skolekova, S.; Kozovska, Z.

    2015-01-01

    New generation of sequencing methodologies revealed unexpected complexity and genomic alterations linked with the tumor subtypes. This diversity exists across the tumor types, histologic tumor subtypes and subsets of the tumor cells within the same tumor. This phenomenon is termed tumor heterogeneity. Regardless of its origin and mechanisms of development it has a major impact in the clinical setting. Genetic, phenotypic and expression pattern diversity of tumors plays critical role in the selection of suitable treatment and also in the prognosis prediction. Intratumoral heterogeneity plays a key role in the intrinsic and acquired chemoresistance to cytotoxic and targeted therapies. In this review we focus on the mechanisms of intratumoral and inter tumoral heterogeneity and their relationship to the drug resistance. Understanding of the mechanisms and spatiotemporal dynamics of tumor heterogeneity development before and during the therapy is important for the ability to design individual treatment protocols suitable in the given molecular context. (author)

  10. The implications of heterogeneity for repository performance assessments

    International Nuclear Information System (INIS)

    Jackson, C.P.; Porter, J.D.; Morris, S.T.; Herbert, A.W.

    1991-01-01

    We outline the current views of the Nirex Disposal Safety Assessment Team on heterogeneity, we describe the pragmatic approach to modelling the consequences of heterogeneity that is being currently used, we present work that is being undertaken in the Nirex Safety Assessment Research Programme to develop improved models and we discuss the implications of heterogeneity for site investigation. We point out the need to develop simple models for use in probabilistic analyses. Heterogeneity leads to dispersion, which is currently modelled using a simple diffusion-like model. We discuss the differences between structured heterogeneity, such as fracture zones, and random heterogeneity. We consider that the geostatistical approach to modelling random heterogeneity is probably that most suitable for the needs of Nirex. More measurements are needed in order to characterize heterogeneous media than to characterize homogeneous media. 18 refs., 4 figs

  11. Transport in Stochastic Media

    International Nuclear Information System (INIS)

    Haran, O.; Shvarts, D.; Thieberger, R.

    1998-01-01

    Classical transport of neutral particles in a binary, scattering, stochastic media is discussed. It is assumed that the cross-sections of the constituent materials and their volume fractions are known. The inner structure of the media is stochastic, but there exist a statistical knowledge about the lump sizes, shapes and arrangement. The transmission through the composite media depends on the specific heterogeneous realization of the media. The current research focuses on the averaged transmission through an ensemble of realizations, frm which an effective cross-section for the media can be derived. The problem of one dimensional transport in stochastic media has been studied extensively [1]. In the one dimensional description of the problem, particles are transported along a line populated with alternating material segments of random lengths. The current work discusses transport in two-dimensional stochastic media. The phenomenon that is unique to the multi-dimensional description of the problem is obstacle bypassing. Obstacle bypassing tends to reduce the opacity of the media, thereby reducing its effective cross-section. The importance of this phenomenon depends on the manner in which the obstacles are arranged in the media. Results of transport simulations in multi-dimensional stochastic media are presented. Effective cross-sections derived from the simulations are compared against those obtained for the one-dimensional problem, and against those obtained from effective multi-dimensional models, which are partially based on a Markovian assumption

  12. Quenching of porous silicon photoluminescence by molecular oxygen and dependence of this phenomenon on storing media and method of preparation of pSi photosensitizer

    Science.gov (United States)

    Balaguer, María; Matveeva, Eugenia

    2010-10-01

    The quenching of porous silicon photoluminescence (pSi PL) by molecular oxygen has been studied in different storing media in an attempt to clarify the mechanism of the energy transfer from the silicon photosensitizer to the oxygen acceptor. Luminescent materials have been prepared by two methods: electrochemical anodizing and chemical etching. Different structural forms were used: porous layers on silicon wafer and two kinds of differently prepared powder. Dry air and liquid water were employed as storing media; quenching behaviour was under observation until total degradation of quenching properties. Singlet oxygen molecules generation through energy transfer from photoluminescent pSi was the only photosensitizing mechanism observed under dry gas conditions. This PL quenching process was preferentially developed at 760 nm (1.63 eV) that corresponds to the formation of the 1Σ singlet oxygen state. Oxidation of the pSi photosensitizer was the main factor that led to its total deactivation in a time scale of few weeks. Regarding water medium, different photosensitizing behaviour was observed. In watery conditions, two preferred energy levels were found: the one detected in dry gas and another centred at approximately 2.2 eV (550 nm). Formation of reactive oxygen species (ROS) different from singlet oxygen, such as superoxide anion or superoxide radical, can be responsible for the second one. This second quenching process developed gradually after the initial contact of pSi photosensitizer with water and then degraded. The process lasted only several hours. Therefore, functionalization of the pSi photosensitizer is probably required to stabilize its PL and quenching properties in the watery physiological conditions required for biomedical applications.

  13. Quenching of porous silicon photoluminescence by molecular oxygen and dependence of this phenomenon on storing media and method of preparation of pSi photosensitizer

    Energy Technology Data Exchange (ETDEWEB)

    Balaguer, Maria, E-mail: mabara@itq.upv.e [Technical University of Valencia, Nanophotonics Technology Center (Spain); Matveeva, Eugenia, E-mail: eumat@em-silicon.co [EM-Silicon Nano-Technologies, S.L. (Spain)

    2010-10-15

    The quenching of porous silicon photoluminescence (pSi PL) by molecular oxygen has been studied in different storing media in an attempt to clarify the mechanism of the energy transfer from the silicon photosensitizer to the oxygen acceptor. Luminescent materials have been prepared by two methods: electrochemical anodizing and chemical etching. Different structural forms were used: porous layers on silicon wafer and two kinds of differently prepared powder. Dry air and liquid water were employed as storing media; quenching behaviour was under observation until total degradation of quenching properties. Singlet oxygen molecules generation through energy transfer from photoluminescent pSi was the only photosensitizing mechanism observed under dry gas conditions. This PL quenching process was preferentially developed at 760 nm (1.63 eV) that corresponds to the formation of the {sup 1{Sigma}} singlet oxygen state. Oxidation of the pSi photosensitizer was the main factor that led to its total deactivation in a time scale of few weeks. Regarding water medium, different photosensitizing behaviour was observed. In watery conditions, two preferred energy levels were found: the one detected in dry gas and another centred at approximately 2.2 eV (550 nm). Formation of reactive oxygen species (ROS) different from singlet oxygen, such as superoxide anion or superoxide radical, can be responsible for the second one. This second quenching process developed gradually after the initial contact of pSi photosensitizer with water and then degraded. The process lasted only several hours. Therefore, functionalization of the pSi photosensitizer is probably required to stabilize its PL and quenching properties in the watery physiological conditions required for biomedical applications.

  14. Transparent Low Molecular Weight Poly(Ethylene Glycol Diacrylate-Based Hydrogels as Film Media for Photoswitchable Drugs

    Directory of Open Access Journals (Sweden)

    Théophile Pelras

    2017-11-01

    Full Text Available Hydrogels have shown a great potential as materials for drug delivery systems thanks to their usually excellent bio-compatibility and their ability to trap water-soluble organic molecules in a porous network. In this study, poly(ethylene glycol-based hydrogels containing a model dye were synthesized by ultraviolet (UV-A photopolymerization of low-molecular weight macro-monomers and the material properties (dye release ability, transparency, morphology, and polymerization kinetics were studied. Real-time infrared measurements revealed that the photopolymerization of the materials was strongly limited when the dye was added to the uncured formulation. Consequently, the procedure was adapted to allow for the formation of sufficiently cured gels that are able to capture and later on to release dye molecules in phosphate-buffered saline solution within a few hours. Due to the transparency of the materials in the 400–800 nm range, the hydrogels are suitable for the loading and excitation of photoactive molecules. These can be uptaken by and released from the polymer matrix. Therefore, such materials may find applications as cheap and tailored materials in photodynamic therapy (i.e., light-induced treatment of skin infections by bacteria, fungi, and viruses using photoactive drugs.

  15. Media life of the young

    DEFF Research Database (Denmark)

    Westlund, Oscar; Bjur, Jakob

    2014-01-01

    This is a thorough investigation into contemporary young people and their media life. The article conceptualizes a typology of media life, drawing on a theoretical body involving the sociology of generations, life course research, media life and individualization. This empirically derived typology...... makes a strong instrument for an understanding of the media life of the young, furnishing insights into how they have constructed their use of media. The investigation is based on a robust national survey with Swedes born 1994–2001, conducted in 2010, and focusing on four media: television, gaming......, the Internet and mobile devices. Two of the findings are particularly surprising. Firstly, the results reveal that the young generally lead heterogeneous media lives, varying with age and sex. Secondly, although some young people literarily live their life in media, there are also de facto young who live...

  16. Reconstructing random media

    International Nuclear Information System (INIS)

    Yeong, C.L.; Torquato, S.

    1998-01-01

    We formulate a procedure to reconstruct the structure of general random heterogeneous media from limited morphological information by extending the methodology of Rintoul and Torquato [J. Colloid Interface Sci. 186, 467 (1997)] developed for dispersions. The procedure has the advantages that it is simple to implement and generally applicable to multidimensional, multiphase, and anisotropic structures. Furthermore, an extremely useful feature is that it can incorporate any type and number of correlation functions in order to provide as much morphological information as is necessary for accurate reconstruction. We consider a variety of one- and two-dimensional reconstructions, including periodic and random arrays of rods, various distribution of disks, Debye random media, and a Fontainebleau sandstone sample. We also use our algorithm to construct heterogeneous media from specified hypothetical correlation functions, including an exponentially damped, oscillating function as well as physically unrealizable ones. copyright 1998 The American Physical Society

  17. Physicochemical properties and ecotoxicological effects of yttrium oxide nanoparticles in aquatic media: Role of low molecular weight natural organic acids

    International Nuclear Information System (INIS)

    Zhang, Fan; Wang, Zhuang; Wang, Se; Fang, Hao; Chen, Mindong; Xu, Defu; Tang, Lili; Wang, Degao

    2016-01-01

    Understanding how engineered nanoparticles (ENPs) interact with natural organic acids is important to ecological risk assessment of ENPs, but this interaction remains poorly studied. Here, we investigate the dispersion stability, ion release, and toxicity of yttrium oxide nanoparticles (nY_2O_3) suspensions after exposure to two low molecular weight natural organic acids (LOAs), namely benzoic acid and gallic acid. We find that in the presence of LOAs the nY_2O_3 suspensions become more stable with surface zeta potential more positive or negative, accompanied by small agglomerated size. LOA interaction with nY_2O_3 is shown to promote the release of dissolved yttrium from the nanoparticles, depending on the concentrations of LOAs. Toxic effects of the nY_2O_3 suspensions incubated with LOAs on Scenedesmus obliquus as a function of their mixture levels show three types of signs: stimulation, inhibition, and alleviation. The mechanism of the effects of LOAs on the nY_2O_3 toxicity may be mainly associated with the degree of agglomeration, particle-induced oxidative stress, and dissolved yttrium. Our results stressed the importance of LOA impacts on the fate and toxicity of ENPs in the aquatic environment. - Highlights: • LOAs significantly increased aqueous stability of nY2O3 in a dose-dependent manner. • The presence of LOAs promoted dissolution of nY2O3 in a dose-dependent manner. • Toxicity of nY2O3 with LOAs to Scenedesmus obliquus varied with mixture levels. • Stimulation, inhibition, and alleviation effects of nY2O3 with LOAs were observed. • Mechanism may be driven by agglomeration, oxidative stress, and dissolved yttrium. - LOAs elevate the dispersion stability of nano-Y_2O_3, promote the release of dissolved yttrium, and alter the algal toxicity of nano-Y_2O_3.

  18. SOCIAL MEDIA

    Science.gov (United States)

    RESPONSIBILITY CENTCOM COALITION MEDIA SOCIAL MEDIA NEWS ARTICLES PRESS RELEASES IMAGERY VIDEOS TRANSCRIPTS VISITORS AND PERSONNEL FAMILY CENTER FAMILY READINESS CENTCOM WEBMAIL SOCIAL MEDIA SECURITY ACCOUNTABILITY HomeMEDIASOCIAL MEDIA Social Media CENTCOM'S ENGLISH SOCIAL MEDIA ACCOUNTS There are many U.S. military commands

  19. Methods and Tools to allow molecular flow simulations to be coupled to higher level continuum descriptions of flows in porous/fractured media and aerosol/dust dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Loyalka, Sudarshan [Univ. of Missouri, Columbia, MO (United States)

    2015-04-09

    The purpose of this project was to develop methods and tools that will aid in safety evaluation of nuclear fuels and licensing of nuclear reactors relating to accidents.The objectives were to develop more detailed and faster computations of fission product transport and aerosol evolution as they generally relate to nuclear fuel and/or nuclear reactor accidents. The two tasks in the project related to molecular transport in nuclear fuel and aerosol transport in reactor vessel and containment. For both the tasks, explorations of coupling of Direct Simulation Monte Carlo with Navier-Stokes solvers or the Sectional method were not successful. However, Mesh free methods for the Direct Simulation Monte Carlo method were successfully explored.These explorations permit applications to porous and fractured media, and arbitrary geometries.The computations were carried out in Mathematica and are fully parallelized. The project has resulted in new computational tools (algorithms and programs) that will improve the fidelity of computations to actual physics, chemistry and transport of fission products in the nuclear fuel and aerosol in reactor primary and secondary containments.

  20. Molecular analysis of the sea anemone toxin Av3 reveals selectivity to insects and demonstrates the heterogeneity of receptor site-3 on voltage-gated Na+ channels.

    Science.gov (United States)

    Moran, Yehu; Kahn, Roy; Cohen, Lior; Gur, Maya; Karbat, Izhar; Gordon, Dalia; Gurevitz, Michael

    2007-08-15

    Av3 is a short peptide toxin from the sea anemone Anemonia viridis shown to be active on crustaceans and inactive on mammals. It inhibits inactivation of Na(v)s (voltage-gated Na+ channels) like the structurally dissimilar scorpion alpha-toxins and type I sea anemone toxins that bind to receptor site-3. To examine the potency and mode of interaction of Av3 with insect Na(v)s, we established a system for its expression, mutagenized it throughout, and analysed it in toxicity, binding and electrophysiological assays. The recombinant Av3 was found to be highly toxic to blowfly larvae (ED50=2.65+/-0.46 pmol/100 mg), to compete well with the site-3 toxin LqhalphaIT (from the scorpion Leiurus quinquestriatus) on binding to cockroach neuronal membranes (K(i)=21.4+/-7.1 nM), and to inhibit the inactivation of Drosophila melanogaster channel, DmNa(v)1, but not that of mammalian Na(v)s expressed in Xenopus oocytes. Moreover, like other site-3 toxins, the activity of Av3 was synergically enhanced by ligands of receptor site-4 (e.g. scorpion beta-toxins). The bioactive surface of Av3 was found to consist mainly of aromatic residues and did not resemble any of the bioactive surfaces of other site-3 toxins. These analyses have portrayed a toxin that might interact with receptor site-3 in a different fashion compared with other ligands of this site. This assumption was corroborated by a D1701R mutation in DmNa(v)1, which has been shown to abolish the activity of all other site-3 ligands, except Av3. All in all, the present study provides further evidence for the heterogeneity of receptor site-3, and raises Av3 as a unique model for design of selective anti-insect compounds.

  1. Heterogeneity of protein hormones

    Energy Technology Data Exchange (ETDEWEB)

    Rosselin, G; Bataille, D; Laburthe, M; Duran-Garcia, S [Institut National de la Sante et de la Recherche Medicale (INSERM), Hopital Saint-Antoine, 75 - Paris (France)

    1975-12-01

    Radioimmunoassay measures antigenic determinants of hormonal molecules in the plasmas and tissues. These estimations carried out after fractionation in biological fluids, have revealed several immunological forms of the same hormone. The main problem is in the relationship of the various immunoreactive forms to the same hormonal sequence. The similar immunoreactive forms of high molecular weight usually have low biological activity and suggest the presence of prohormone; the suggestion of prohormonal nature depends on the chronology of the incorporation of labelled leucine and enzymatic transformation of prohormone with low biological into active hormone. The forms with high molecular weight and similar immunological activity may be of another nature. Thus, it has been shown that the biosynthetic nature of a compound such as big big insulin in the rat is doubtful owing to the absence of specific incorporation of labelled leucine into the immunoprecipitate of this fraction. The significance of low molecular weight form is still little known. An example of these forms is supplied by the existence of an alpha sub-unit of gonadotrophin present in the plasma of menopausal women. The interest of analytical methods by radio-receptor, simulation of cyclase activity in the identification of biological activity of immunoreactive forms, is discussed in relation to immunological forms ofenteroglucagon. An unusual aspect of the evolutive and adaptative character of hormonal heterogeneity is given by the gastro-intestinal hormones.

  2. Final Technical Report for DOE Grant DE-FG02-03ER15473 ''Molecular Level Design of Heterogeneous Chiral Catalysis''

    International Nuclear Information System (INIS)

    David Sholl; Andrew Gellman

    2007-01-01

    The production of enantiomerically pure chiral compounds is of great importance in the pharmaceutical industry. Although processes involving chiral catalysis and separations involving solid surfaces are known, the molecular-scale details of these processes are not well understood. This lack of understanding strongly limits the development of new chiral processes. Our collaborative research effort examines several intertwined aspects of chirality and enantioselectivity at catalytically active metal surfaces. At Carnegie Mellon, our efforts focus on the development of chirally imprinted metal powders as materials for chiral columns and the experimental and theoretical study of small chiral molecules adsorbed on well-characterized metal surfaces, both achiral and chiral. These efforts are being performed in close collaboration with our team members at the University of California Riverside and the University of Wisconsin Milwaukee

  3. Discontinuous Galerkin Subgrid Finite Element Method for Heterogeneous Brinkman’s Equations

    KAUST Repository

    Iliev, Oleg P.; Lazarov, Raytcho D.; Willems, Joerg

    2010-01-01

    We present a two-scale finite element method for solving Brinkman's equations with piece-wise constant coefficients. This system of equations model fluid flows in highly porous, heterogeneous media with complex topology of the heterogeneities. We

  4. Molecular analysis of echinostome metacercariae from their second intermediate host found in a localised geographic region reveals genetic heterogeneity and possible cryptic speciation.

    Directory of Open Access Journals (Sweden)

    Waraporn Noikong

    2014-04-01

    Full Text Available Echinostome metacercariae are the infective stage for humans and animals. The identification of echinostomes has been based until recently on morphology but molecular techniques using sequences of ribosomal RNA and mitochondrial DNA have indicated major clades within the group. In this study we have used the ITS2 region of ribosomal RNA and the ND1 region of mitochondrial DNA to identify metacercariae from snails collected from eight well-separated sites from an area of 4000 km2 in Lamphun Province, Thailand. The derived sequences have been compared to those collected from elsewhere and have been deposited in the nucleotide databases. There were two aims of this study; firstly, to determine the species of echinostome present in an endemic area, and secondly, to assess the intra-specific genetic diversity, as this may be informative with regard to the potential for the development of anthelmintic resistance and with regard to the spread of infection by the definitive hosts. Our results indicate that the most prevalent species are most closely related to E. revolutum, E. trivolvis, E. robustum, E. malayanum and Euparyphium albuferensis. Some sites harbour several species and within a site there could be considerable intra-species genetic diversity. There is no significant geographical structuring within this area. Although the molecular techniques used in this study allowed the assignment of the samples to clades within defined species, however, within these groupings there were significant differences indicating that cryptic speciation may have occurred. The degree of genetic diversity present would suggest the use of targeted regimes designed to minimise the selection of anthelmintic resistance. The apparent lack of geographic structuring is consistent with the transmission of the parasites by the avian hosts.

  5. Heterogeneous chromatin target model

    International Nuclear Information System (INIS)

    Watanabe, Makoto

    1996-01-01

    The higher order structure of the entangled chromatin fibers in a chromosome plays a key role in molecular control mechanism involved in chromosome mutation due to ionizing radiations or chemical mutagens. The condensed superstructure of chromatin is not so rigid and regular as has been postulated in general. We have proposed a rheological explanation for the flexible network system ('chromatin network') that consists of the fluctuating assembly of nucleosome clusters linked with supertwisting DNA in a chromatin fiber ('Supertwisting Particulate Model'). We have proposed a 'Heterosensitive Target Model' for cellular radiosensitivity that is a modification of 'Heterogeneous Target Model'. The heterogeneity of chromatin target is derived from the highly condensed organization of chromatin segments consist of unstable and fragile sites in the fluctuating assembly of nucleosome clusters, namely 'supranucleosomal particles' or 'superbeads'. The models have been principally supported by our electron microscopic experiments employing 'surface - spreading whole - mount technique' since 1967. However, some deformation and artifacts in the chromatin structure are inevitable with these electron microscopic procedures. On the contrary, the 'atomic force microscope (AFM)' can be operated in liquid as well as in the air. A living specimen can be examined without any preparative procedures. Micromanipulation of the isolated chromosome is also possible by the precise positional control of a cantilever on the nanometer scale. The living human chromosomes were submerged in a solution of culture medium and observed by AFM using a liquid immersion cell. The surface - spreading whole - mount technique was applicable for this observation. The particulate chromatin segments of nucleosome clusters were clearly observed within mitotic human chromosomes in a living hydrated condition. These findings support the heterogeneity of chromatin target in a living cell. (J.P.N.)

  6. Enhanced Molecular Typing of Treponema pallidum subspecies pallidum Strains From 4 Italian Hospitals Shows Geographical Differences in Strain Type Heterogeneity, Widespread Resistance to Macrolides, and Lack of Mutations Associated With Doxycycline Resistance.

    Science.gov (United States)

    Giacani, Lorenzo; Ciccarese, Giulia; Puga-Salazar, Christian; Dal Conte, Ivano; Colli, Laura; Cusini, Marco; Ramoni, Stefano; Delmonte, Sergio; DʼAntuono, Antonietta; Gaspari, Valeria; Drago, Francesco

    2018-04-01

    Although syphilis rates have been relatively high in Italy for more than 15 years, no data on the molecular types of Treponema pallidum subspecies pallidum circulating in this country are yet available. Likewise, no data on how widespread is resistance to macrolide or tetracycline antibiotics in these strains exist. Such data would, however, promote comprehensive studies on the molecular epidemiology of syphilis infections in Italy and inform future interventions aiming at syphilis control in this and other European countries. Swabs from oral, genital, cutaneous, or anal lesions were obtained from 60 syphilis patients attending dermatology clinics in Milan, Turin, Genoa, and Bologna. Molecular typing of T. pallidum DNA was performed to provide a snapshot of the genetic diversity of strains circulating in Northern Italy. Samples were also screened for mutations conferring resistance to macrolides and tetracyclines. T. pallidum DNA was detected in 88.3% (53/60) of the specimens analyzed. Complete and partial T. pallidum typing data were obtained for 77.3% (41/53) and 15.0% (8/53) of samples, respectively, whereas 4 samples could not be typed despite T. pallidum DNA being detected. The highest strain type heterogeneity was seen in samples from Bologna and Milan, followed by Genoa. Minimal diversity was detected in samples from Turin, despite the highest number of typeable samples collected there. Resistance to macrolides was detected in 94.3% (50/53) of the strains, but no known mutations associated with tetracycline resistance were found. Genetic diversity among T. pallidum strains circulating in Northern Italy varies significantly among geographical areas regardless of physical distance. Resistance to macrolides is widespread.

  7. Effectively designed molecularly imprinted polymers for selective isolation of the antidiabetic drug metformin and its transformation product guanylurea from aqueous media

    Energy Technology Data Exchange (ETDEWEB)

    Kyzas, George Z.; Nanaki, Stavroula G. [Laboratory of Polymer Chemistry and Technology, Department of Chemistry, Aristotle University of Thessaloniki, GR-541 24 Thessaloniki (Greece); Koltsakidou, Anastasia; Papageorgiou, Myrsini; Kechagia, Maria [Laboratory of Environmental Pollution Control, Department of Chemistry, Aristotle University of Thessaloniki, GR-541 24 Thessaloniki (Greece); Bikiaris, Dimitrios N. [Laboratory of Polymer Chemistry and Technology, Department of Chemistry, Aristotle University of Thessaloniki, GR-541 24 Thessaloniki (Greece); Lambropoulou, Dimitra A., E-mail: dlambro@chem.auth.gr [Laboratory of Environmental Pollution Control, Department of Chemistry, Aristotle University of Thessaloniki, GR-541 24 Thessaloniki (Greece)

    2015-03-25

    Highlights: • Preparation of novel MIPs with remarkable recognition properties. • Selective isolation and removal of metformin and guanylurea from aqueous media. • Detailed adsorbent characterization and adsorption studies. • Successful application of synthesized MIPs as dispersive SPE sorbents. • Estimation of expanded uncertainty following a bottom-up approach. - Abstract: In the present study, two novel molecularly imprinted polymers (MIPs) with remarkable recognition properties for metformin and its transformation product, guanylurea, have been prepared for their selective, enrichment, isolation and removal from aqueous media. The prepared adsorbents were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and swelling experiments. The performance of the prepared MIPs was evaluated by various parameters including the influence of pH, contact time, temperature and initial compound concentration. The effects on the adsorption behavior of the removal process parameters were studied and the equilibrium data were fitted by the Langmuir and Freundlich models. Due to the imprinting effect, adsorption performance of MIPs was always superior to its corresponding NIP (non-imprinted polymer), with maximum adsorption capacity ∼80 mg g{sup −1} for both MIPs. Stability and reusability of the MIPs up to the 5th cycle meant that they could be applied repeatedly without losing substantial removal ability. In the next step, the prepared MIP nanoparticles were evaluated as sorbents in a dispersive solid phase extraction (D-SPE) configuration for selective enrichment and determination of metformin and guanylurea in different aqueous matrices. Under the working extraction conditions, the D-SPE method showed good linearity in the range of 50–1000 ng L{sup −1}, repeatability of the extractions (RSD 2.1–5.1%, n = 3), and low limits of detection (1.5–3.4 ng L{sup −1}). The expanded uncertainty of the data obtained

  8. Heterogeneous nucleation of solid Al from the melt by TiB2 and Al3Ti: An ab initio molecular dynamics study

    KAUST Repository

    Wang, Junsheng

    2010-11-16

    The nucleation of solid Al from the melt by TiB2 is well established and is believed to involve the formation of Al3Ti. Since the atomic-scale mechanisms involved are not fully understood, we look to computer simulation to provide insight. As there is an absence of suitable potentials for all of this complex system we have performed large-scale density-functional-theory molecular dynamics simulations of the nucleation of solid Al from the melt on TiB2 and Al3Ti substrates at undercoolings of around 2 K. Using periodic boundary conditions, we find limited ordering and no signs of incipient growth in the liquid Al close to the B-terminated surface of TiB2. By contrast, we see fcc-like ordering near the Ti-terminated surface, with growth being frustrated by the lattice mismatch between bulk Al and the TiB2 substrate. The Al interatomic distances at the Ti-terminated surface are similar to distances found in Al3Ti; we suggest that the layer encasing TiB2 observed experimentally may be strained Al on a Ti-terminated surface rather than Al3Ti. For the Al3Ti substrate, fcc-like structures are observed on both sides which extend rapidly into the melt. Periodic boundaries introduce unphysical stresses which we removed by introducing a vacuum region to separate the liquid from the solid at one of the interfaces. We see ordering in the Al on both the B-terminated (0001) surface of TiB2, and on Al3Ti(112), with the ordering able to be stronger on the Al3Ti substrate. However, we cannot draw strong conclusions as these simulations need more time to allow long-ranged fluctuations in the liquid Al to dampen out. The huge computational cost restricted the range and duration of simulations that was possible.

  9. Heterogeneous nucleation of solid Al from the melt by TiB2 and Al3Ti: An ab initio molecular dynamics study

    KAUST Repository

    Wang, Junsheng; Horsfield, Andrew; Lee, Peter D.; Schwingenschlö gl, Udo

    2010-01-01

    The nucleation of solid Al from the melt by TiB2 is well established and is believed to involve the formation of Al3Ti. Since the atomic-scale mechanisms involved are not fully understood, we look to computer simulation to provide insight. As there is an absence of suitable potentials for all of this complex system we have performed large-scale density-functional-theory molecular dynamics simulations of the nucleation of solid Al from the melt on TiB2 and Al3Ti substrates at undercoolings of around 2 K. Using periodic boundary conditions, we find limited ordering and no signs of incipient growth in the liquid Al close to the B-terminated surface of TiB2. By contrast, we see fcc-like ordering near the Ti-terminated surface, with growth being frustrated by the lattice mismatch between bulk Al and the TiB2 substrate. The Al interatomic distances at the Ti-terminated surface are similar to distances found in Al3Ti; we suggest that the layer encasing TiB2 observed experimentally may be strained Al on a Ti-terminated surface rather than Al3Ti. For the Al3Ti substrate, fcc-like structures are observed on both sides which extend rapidly into the melt. Periodic boundaries introduce unphysical stresses which we removed by introducing a vacuum region to separate the liquid from the solid at one of the interfaces. We see ordering in the Al on both the B-terminated (0001) surface of TiB2, and on Al3Ti(112), with the ordering able to be stronger on the Al3Ti substrate. However, we cannot draw strong conclusions as these simulations need more time to allow long-ranged fluctuations in the liquid Al to dampen out. The huge computational cost restricted the range and duration of simulations that was possible.

  10. New heavy scintillating materials for precise heterogeneous EM-calorimeters

    International Nuclear Information System (INIS)

    Britvich, G.I.; Britvich, I.G.; Vasil'chenko, V.G.; Lishin, V.A.; Obraztsov, V.F.; Polyakov, V.A.; Solovjev, A.S.; Ryzhikov, V.D.

    2001-01-01

    This investigation shows some optical and scintillation properties of new scintillating media, based on heavy composite materials and an inorganic crystal CsI:Br, intended for the creation of precise heterogeneous EM-calorimeters with the energy resolution σ/E congruent with 4-5% E-radical. The possibility to use cheap heavy scintillating plates based on optical ceramics as active media in heterogeneous EM-calorimeters is considered

  11. Symmetric wetting heterogeneity suppresses fluid displacement hysteresis in granular piles

    Science.gov (United States)

    Moosavi, R.; Schröter, M.; Herminghaus, S.

    2018-02-01

    We investigate experimentally the impact of heterogeneity on the capillary pressure hysteresis in fluid invasion of model porous media. We focus on symmetric heterogeneity, where the contact angles the fluid interface makes with the oil-wet (θ1) and the water-wet (θ2) beads add up to π . While enhanced heterogeneity is usually known to increase hysteresis phenomena, we find that hysteresis is greatly reduced when heterogeneities in wettability are introduced. On the contrary, geometric heterogeneity (like bidisperse particle size) does not lead to such an effect. We provide a qualitative explanation of this surprising result, resting on rather general geometric arguments.

  12. Molecular screening of deafness in Algeria: high genetic heterogeneity involving DFNB1 and the Usher loci, DFNB2/USH1B, DFNB12/USH1D and DFNB23/USH1F.

    Science.gov (United States)

    Ammar-Khodja, Fatima; Faugère, Valérie; Baux, David; Giannesini, Claire; Léonard, Susana; Makrelouf, Mohamed; Malek, Rahia; Djennaoui, Djamel; Zenati, Akila; Claustres, Mireille; Roux, Anne-Françoise

    2009-01-01

    A systematic approach, involving haplotyping and genotyping, to the molecular diagnosis of non-syndromic deafness within 50 families and 9 sporadic cases from Algeria is described. Mutations at the DFNB1 locus (encompassing the GJB2 and GJB6 genes) are responsible for more than half of autosomal recessive prelingual non-syndromic deafness in various populations. A c.35delG mutation can account for up to 85% of GJB2 mutations and two large deletions del(GJB6-D13S1830) and del(GJB6-D13S1854) have also been reported in several population groups. In view of the genetic heterogeneity a strategy was developed which involved direct analysis of DFNB1. In negative familial cases, haplotype analysis was carried out, where possible, to exclude DFNB1 mutations. Following this, haplotype analysis of five Usher syndrome loci, sometimes involved in autosomal non-syndromic hearing loss, was carried out to identify cases in which Usher gene sequencing was indicated. When homozygosity was observed at a locus in a consanguineous family, the corresponding gene was exhaustively sequenced. Pathogenic DFNB1 genotypes were identified in 40% of the cases. Of the 21 cases identified with 2 pathogenic mutations, c.35delG represented 76% of the mutated alleles. The additional mutations were one nonsense, two missense and one splicing mutation. Four additional patients were identified with a single DFNB1 mutation. None carried the large deletions. Three families with non-syndromic deafness carried novel unclassified variants (UVs) in MYO7A (1 family) and CDH23 (2 families) of unknown pathogenic effect. Additionally, molecular diagnosis was carried out on two Usher type I families and pathogenic mutations in MYO7A and PCDH15 were found.

  13. Heterogeneous continuous-time random walks

    Science.gov (United States)

    Grebenkov, Denis S.; Tupikina, Liubov

    2018-01-01

    We introduce a heterogeneous continuous-time random walk (HCTRW) model as a versatile analytical formalism for studying and modeling diffusion processes in heterogeneous structures, such as porous or disordered media, multiscale or crowded environments, weighted graphs or networks. We derive the exact form of the propagator and investigate the effects of spatiotemporal heterogeneities onto the diffusive dynamics via the spectral properties of the generalized transition matrix. In particular, we show how the distribution of first-passage times changes due to local and global heterogeneities of the medium. The HCTRW formalism offers a unified mathematical language to address various diffusion-reaction problems, with numerous applications in material sciences, physics, chemistry, biology, and social sciences.

  14. Educational Potential of New Media

    OpenAIRE

    Maria Yu. Kazak; Irina I. Karpenko; Aleksandr P. Korochenskiy; Andrey V. Polonskiy; Yan I. Tiazhlov; Svetlana V. Ushakova

    2017-01-01

    Digitalization of the mass media, which has radically changed the information environment, creates new opportunities for self-education and upgrowth of the audience. The paper defines the communicative and cultural status of new media, characterizes the socio-cultural and technological aspects of their dynamics; substantiates the necessity of elaborating mechanisms for systematization of heterogeneous information flows and elaborating criteria for their evaluation in the era of globalization ...

  15. Media education.

    Science.gov (United States)

    Strasburger, Victor C

    2010-11-01

    The American Academy of Pediatrics recognizes that exposure to mass media (eg, television, movies, video and computer games, the Internet, music lyrics and videos, newspapers, magazines, books, advertising) presents health risks for children and adolescents but can provide benefits as well. Media education has the potential to reduce the harmful effects of media and accentuate the positive effects. By understanding and supporting media education, pediatricians can play an important role in reducing harmful effects of media on children and adolescents.

  16. Molecular cloning, heterogenous expression and the induction ...

    African Journals Online (AJOL)

    user1

    2012-05-24

    May 24, 2012 ... Carboxylesterases (COEs) are a multifunctional supergene family and some of them play important roles in hydrolyzing a wide variety of carboxylic acid esters. In insects, COEs are related to xenobiotic detoxification, pheromone degradation and developmental regulation. In the present study, one silkworm ...

  17. Stability of Miscible Displacements Across Stratified Porous Media

    Energy Technology Data Exchange (ETDEWEB)

    Shariati, Maryam; Yortsos, Yanis C.

    2000-09-11

    This report studied macro-scale heterogeneity effects. Reflecting on their importance, current simulation practices of flow and displacement in porous media were invariably based on heterogeneous permeability fields. Here, it was focused on a specific aspect of such problems, namely the stability of miscible displacements in stratified porous media, where the displacement is perpendicular to the direction of stratification.

  18. Heterogeneous ice nucleation

    Energy Technology Data Exchange (ETDEWEB)

    Bogdan, A. [Helsinki Univ. (Finland). Dept. of Physics

    1994-12-31

    The classical theory of heterogenous ice nucleation is reviewed in detail. The modelling of ice nucleation in the adsorbed water films on natural particles by analogous ice nucleation in adsorbed water films on the walls of porous media is discussed. Ice nucleation in adsorbed films of purewater and the HNO{sub 3}/H{sub 2}0 binary system on the surface of porous aerosol (SiO{sub 2}) was investigated using the method of NMR spectroscopy. The median freezing temperature and freezing temperature region were shown to be highly sensitive both to the average thickness of the adsorbed films and to the amount of adsorbed nitric acid. The character of the ice phase formation tends to approach that of bulk liquid with increasing adsorbed film thickness. Under the given conditions the thickness of the adsorbed films decreases with an increasing amount of adsorbed nitric acid molecules The molar concentration of nitric acid in the adsorbed films is very small (of the order of 10{sup -}3 10{sup -}2 (M/l)). Nitric acid molecules tend to adsorb on the surface of aerosol to a greater extent than in subsequent layers. The concentration is greatest in layers situated close to the surface and sharply decreases with the distance from the surface. The difference between the median freezing temperatures for adsorbed pure water and for the binary system was found to be about 9 K for films of equal thickness. This is about 150 times greater than the difference between the median freezing temperatures of bulk pure water and a solution with the same concentration of nitric acid. (orig.)

  19. Digitotalar dysmorphism: Molecular elucidation

    African Journals Online (AJOL)

    obtained for molecular studies. Since the distal arthrogryposes (DAs) are genetically heterogeneous, an unbiased approach to mutation ... Diseases and Molecular Medicine, Department of Pathology, Faculty of Health Sciences, University of Cape Town, South Africa, with an interest in molecular genetics of connective ...

  20. SU-F-SPS-02: Accuracy of the Small Field Dosimetry Using the Monte Carlo and Sequential Dose Calculation Algorithms of Multiplan Treatment Planning System Within and Beyond Heterogeneous Media for Cyberknife M6 Unit

    Energy Technology Data Exchange (ETDEWEB)

    Serin, E.; Codel, G.; Mabhouti, H.; Cebe, M.; Sanli, E.; Pacaci, P.; Kucuk, N.; Kucukmorkoc, E.; Doyuran, M.; Canoglu, D.; Altinok, A.; Acar, H.; Caglar Ozkok, H. [Medipol University, Istanbul, Istanbul (Turkey)

    2016-06-15

    Purpose: In small field geometries, the electronic equilibrium can be lost, making it challenging for the dose-calculation algorithm to accurately predict the dose, especially in the presence of tissue heterogeneities. In this study, dosimetric accuracy of Monte Carlo (MC) advanced dose calculation and sequential algorithms of Multiplan treatment planning system were investigated for small radiation fields incident on homogeneous and heterogeneous geometries. Methods: Small open fields of fixed cones of Cyberknife M6 unit 100 to 500 mm2 were used for this study. The fields were incident on in house phantom containing lung, air, and bone inhomogeneities and also homogeneous phantom. Using the same film batch, the net OD to dose calibration curve was obtained using CK with the 60 mm fixed cone by delivering 0- 800 cGy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. The dosimetric accuracy of MC and sequential algorithms in the presence of the inhomogeneities was compared against EBT3 film dosimetry Results: Open field tests in a homogeneous phantom showed good agreement between two algorithms and film measurement For MC algorithm, the minimum gamma analysis passing rates between measured and calculated dose distributions were 99.7% and 98.3% for homogeneous and inhomogeneous fields in the case of lung and bone respectively. For sequential algorithm, the minimum gamma analysis passing rates were 98.9% and 92.5% for for homogeneous and inhomogeneous fields respectively for used all cone sizes. In the case of the air heterogeneity, the differences were larger for both calculation algorithms. Overall, when compared to measurement, the MC had better agreement than sequential algorithm. Conclusion: The Monte Carlo calculation algorithm in the Multiplan treatment planning system is an improvement over the existing sequential algorithm. Dose discrepancies were observed for in the presence of air inhomogeneities.

  1. SU-F-SPS-02: Accuracy of the Small Field Dosimetry Using the Monte Carlo and Sequential Dose Calculation Algorithms of Multiplan Treatment Planning System Within and Beyond Heterogeneous Media for Cyberknife M6 Unit

    International Nuclear Information System (INIS)

    Serin, E.; Codel, G.; Mabhouti, H.; Cebe, M.; Sanli, E.; Pacaci, P.; Kucuk, N.; Kucukmorkoc, E.; Doyuran, M.; Canoglu, D.; Altinok, A.; Acar, H.; Caglar Ozkok, H.

    2016-01-01

    Purpose: In small field geometries, the electronic equilibrium can be lost, making it challenging for the dose-calculation algorithm to accurately predict the dose, especially in the presence of tissue heterogeneities. In this study, dosimetric accuracy of Monte Carlo (MC) advanced dose calculation and sequential algorithms of Multiplan treatment planning system were investigated for small radiation fields incident on homogeneous and heterogeneous geometries. Methods: Small open fields of fixed cones of Cyberknife M6 unit 100 to 500 mm2 were used for this study. The fields were incident on in house phantom containing lung, air, and bone inhomogeneities and also homogeneous phantom. Using the same film batch, the net OD to dose calibration curve was obtained using CK with the 60 mm fixed cone by delivering 0- 800 cGy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. The dosimetric accuracy of MC and sequential algorithms in the presence of the inhomogeneities was compared against EBT3 film dosimetry Results: Open field tests in a homogeneous phantom showed good agreement between two algorithms and film measurement For MC algorithm, the minimum gamma analysis passing rates between measured and calculated dose distributions were 99.7% and 98.3% for homogeneous and inhomogeneous fields in the case of lung and bone respectively. For sequential algorithm, the minimum gamma analysis passing rates were 98.9% and 92.5% for for homogeneous and inhomogeneous fields respectively for used all cone sizes. In the case of the air heterogeneity, the differences were larger for both calculation algorithms. Overall, when compared to measurement, the MC had better agreement than sequential algorithm. Conclusion: The Monte Carlo calculation algorithm in the Multiplan treatment planning system is an improvement over the existing sequential algorithm. Dose discrepancies were observed for in the presence of air inhomogeneities.

  2. Flows and chemical reactions in heterogeneous mixtures

    CERN Document Server

    Prud'homme, Roger

    2014-01-01

    This book - a sequel of previous publications 'Flows and Chemical Reactions' and 'Chemical Reactions in Flows and Homogeneous Mixtures' - is devoted to flows with chemical reactions in heterogeneous environments.  Heterogeneous media in this volume include interfaces and lines. They may be the site of radiation. Each type of flow is the subject of a chapter in this volume. We consider first, in Chapter 1, the question of the generation of environments biphasic individuals: dusty gas, mist, bubble flow.  Chapter 2 is devoted to the study at the mesoscopic scale: particle-fluid exchange of mom

  3. Media Komunitas dan Media Literacy

    Directory of Open Access Journals (Sweden)

    Pawito .

    2013-12-01

    Full Text Available Abstract:This essay deals with community media in relation to media literacy. After a short discussion on a number of community media characters is made the essay goes further with somewhat detail theoretical presumptions of the roles of media community with respect primarily to the development as Amartya Sen mentioned about. The author suggests that community media may play some significant roles in the development including (a disseminating information (from varieties of perspective, (b facilitating public discussion, (c helping to reach solutions of problems, (d encouraging participations, and (e encouraging the development of media literacy. Regarding the last point the author remarks that media community may have a dual-roles i.e facilitating community’s member in media participation and facilitating community’s member in media education.

  4. SU-F-SPS-01: Accuracy of the Small Field Dosimetry Using Acuros XB and AAA Dose Calculation Algorithms of Eclipse Treatment Planning System Within and Beyond Heterogeneous Media for Trubeam 2.0 Unit

    International Nuclear Information System (INIS)

    Codel, G; Serin, E; Pacaci, P; Sanli, E; Cebe, M; Mabhouti, H; Doyuran, M; Kucukmorkoc, E; Kucuk, N; Altinok, A; Canoglu, D; Acar, H; Caglar Ozkok, H

    2016-01-01

    Purpose: In this study, the comparison of dosimetric accuracy of Acuros XB and AAA algorithms were investigated for small radiation fields incident on homogeneous and heterogeneous geometries Methods: Small open fields of Truebeam 2.0 unit (1×1, 2×2, 3×3, 4×4 fields) were used for this study. The fields were incident on homogeneous phantom and in house phantom containing lung, air, and bone inhomogeneities. Using the same film batch, the net OD to dose calibration curve was obtaine dusing Trubeam 2.0 for 6 MV, 6 FFF, 10 MV, 10 FFF, 15 MV energies by delivering 0- 800 cGy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. The dosimetric accuracy of Acuros XB and AAA algorithms in the presence of the inhomogeneities was compared against EBT3 film dosimetry Results: Open field tests in a homogeneous phantom showed good agreement betweent wo algorithms and measurement. For Acuros XB, minimum gamma analysis passin grates between measured and calculated dose distributions were 99.3% and 98.1% for homogeneousand inhomogeneous fields in thecase of lung and bone respectively. For AAA, minimum gamma analysis passingrates were 99.1% and 96.5% for homogeneous and inhomogeneous fields respectively for all used energies and field sizes.In the case of the air heterogeneity, the differences were larger for both calculations algorithms. Over all, when compared to measurement, theAcuros XB had beter agreement than AAA. Conclusion: The Acuros XB calculation algorithm in the TPS is an improvemen tover theexisting AAA algorithm. Dose discrepancies were observed for in the presence of air inhomogeneities.

  5. SU-F-SPS-01: Accuracy of the Small Field Dosimetry Using Acuros XB and AAA Dose Calculation Algorithms of Eclipse Treatment Planning System Within and Beyond Heterogeneous Media for Trubeam 2.0 Unit

    Energy Technology Data Exchange (ETDEWEB)

    Codel, G; Serin, E; Pacaci, P; Sanli, E; Cebe, M; Mabhouti, H; Doyuran, M; Kucukmorkoc, E; Kucuk, N; Altinok, A; Canoglu, D; Acar, H; Caglar Ozkok, H [Medipol University, Istanbul, Istanbul (Turkey)

    2016-06-15

    Purpose: In this study, the comparison of dosimetric accuracy of Acuros XB and AAA algorithms were investigated for small radiation fields incident on homogeneous and heterogeneous geometries Methods: Small open fields of Truebeam 2.0 unit (1×1, 2×2, 3×3, 4×4 fields) were used for this study. The fields were incident on homogeneous phantom and in house phantom containing lung, air, and bone inhomogeneities. Using the same film batch, the net OD to dose calibration curve was obtaine dusing Trubeam 2.0 for 6 MV, 6 FFF, 10 MV, 10 FFF, 15 MV energies by delivering 0- 800 cGy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. The dosimetric accuracy of Acuros XB and AAA algorithms in the presence of the inhomogeneities was compared against EBT3 film dosimetry Results: Open field tests in a homogeneous phantom showed good agreement betweent wo algorithms and measurement. For Acuros XB, minimum gamma analysis passin grates between measured and calculated dose distributions were 99.3% and 98.1% for homogeneousand inhomogeneous fields in thecase of lung and bone respectively. For AAA, minimum gamma analysis passingrates were 99.1% and 96.5% for homogeneous and inhomogeneous fields respectively for all used energies and field sizes.In the case of the air heterogeneity, the differences were larger for both calculations algorithms. Over all, when compared to measurement, theAcuros XB had beter agreement than AAA. Conclusion: The Acuros XB calculation algorithm in the TPS is an improvemen tover theexisting AAA algorithm. Dose discrepancies were observed for in the presence of air inhomogeneities.

  6. Locative media

    CERN Document Server

    Wilken, Rowan

    2014-01-01

    Not only is locative media one of the fastest growing areas in digital technology, but questions of location and location-awareness are increasingly central to our contemporary engagements with online and mobile media, and indeed media and culture generally. This volume is a comprehensive account of the various location-based technologies, services, applications, and cultures, as media, with an aim to identify, inventory, explore, and critique their cultural, economic, political, social, and policy dimensions internationally. In particular, the collection is organized around the perception that the growth of locative media gives rise to a number of crucial questions concerning the areas of culture, economy, and policy.

  7. Media Entrepreneurship

    DEFF Research Database (Denmark)

    Khajeheian, Datis

    2017-01-01

    Media Entrepreneurship has been an ambiguous, unclear and controversial concept and despite of growing academic efforts in the last decade, it is still a poorly defined subject. This paper is an effort to fill this gap by providing a comprehensive definition of media entrepreneurship. Firstly......, a literature review conducted and entrepreneurship, media, opportunity and innovation as building blocks of media entrepreneurship explained. Then by using of a mixed of bibliographic method and a Delphi method with multi-stage analysis process, a consensual definition of media entrepreneurship proposed...... entrepreneurship....

  8. Media Framing

    DEFF Research Database (Denmark)

    Pedersen, Rasmus T.

    2017-01-01

    The concept of media framing refers to the way in which the news media organize and provide meaning to a news story by emphasizing some parts of reality and disregarding other parts. These patterns of emphasis and exclusion in news coverage create frames that can have considerable effects on news...... consumers’ perceptions and attitudes regarding the given issue or event. This entry briefly elaborates on the concept of media framing, presents key types of media frames, and introduces the research on media framing effects....

  9. Sensitive Media

    Directory of Open Access Journals (Sweden)

    Malinowska Anna

    2017-12-01

    Full Text Available The paper engages with what we refer to as “sensitive media,” a concept associated with developments in the overall media environment, our relationships with media devices, and the quality of the media themselves. Those developments point to the increasing emotionality of the media world and its infrastructures. Mapping the trajectories of technological development and impact that the newer media exert on human condition, our analysis touches upon various forms of emergent affect, emotion, and feeling in order to trace the histories and motivations of the sensitization of “the media things” as well as the redefinition of our affective and emotional experiences through technologies that themselves “feel.”

  10. Media Ecology

    Directory of Open Access Journals (Sweden)

    Marina Ašković

    2015-05-01

    Full Text Available Does the trend in which electronic media are gradually becoming extension of human body have to move towards full enslavement of a human and his personality, or the same human will unpredictably, with the aid of his personal media literacy, exit the whirls of media and technological censorships? Personality crisis is closely related to the crisis of language no matter how contradicted to global ideology of transnational transhumanism it may seem. Considering the fact that recent media presentations of the world are based on commercialization of environmentalism, philosophical and aesthetic thought appears as an important subject of ecology. As media mediates, the scenery of civilized living increasingly becomes more appealing even though it derives from commercial and political background. Consequently, the future of humanity depends by large on the philosophy of media. Media have to truly ecologise returning the humanum to its essence making it into the extension of the natural world.

  11. Voice over IP in Wireless Heterogeneous Networks

    DEFF Research Database (Denmark)

    Fathi, Hanane; Chakraborty, Shyam; Prasad, Ramjee

    with the deployment of wireless heterogeneous systems, both speech and data traffic are carrried over wireless links by the same IP-based packet-switched infrastructure. However, this combination faces some challenges due to the inherent properties of the wireless network. The requirements for good quality VoIP...... communications are difficult to achieve in a time-varying environment due to channel errors and traffic congestion and across different systems. The provision of VoIP in wireless heterogeneous networks requires a set of time-efficient control mechanisms to support a VoIP session with acceptable quality....... The focus of Voice over IP in Wierless Heterogeneous Networks is on mechanisms that affect the VoIP user satisfaction  while not explicitly involved in the media session. This relates to the extra delays introduced by the security and the signaling protocols used to set up an authorized VoIP session...

  12. Social media and the transformation of activist communication: exploring the social media ecology of the 2010 Toronto G20 protests

    NARCIS (Netherlands)

    Poell, T.

    2014-01-01

    How does the massive use of social media in contemporary protests affect the character of activist communication? Moving away from the conceptualization of social media as tools, this research explores how activist social media communication is entangled with and shaped by heterogeneous

  13. Hydrodynamics in Evaporate-Bearing Fine-Grained Successions Investigated through an Interdisciplinary Approach: A Test Study in Southern Italy—Hydrogeological Behaviour of Heterogeneous Low-Permeability Media

    Directory of Open Access Journals (Sweden)

    E. Petrella

    2018-01-01

    Full Text Available Messinian evaporates are widely distributed in the Mediterranean Sea as outcropping sediments in small marginal basins and in marine cores. Progressive filling of subbasins led to the formation of complex aquifer systems in different regions where hypersaline and fresh water coexist and interact in different manner. It also generates a significant diversification of groundwater hydrochemical signature and different microbial communities. In the case study, the hydrogeology and hydrochemistry of the whole system are influenced by good hydraulic connection between the shallower pyroclastic horizon and the underlying evaporate-bearing fine-grained Messinian succession. This is demonstrated by the merge of hydrogeological, chemical, isotopic, and microbiological data. No mixing with deep ascending waters has been observed. As shown by geophysical, hydraulic, and microbiological investigations, the hydraulic heterogeneity of the Messinian bedrock, mainly due to karstified evaporitic interstrata/lenses, causes the hydraulic head to significantly vary with depth. Somewhere, the head increases with the depth’s increase and artesian flow conditions are locally observed. Moreover, the metagenomic investigations demonstrated the existence of a poor hydraulic connection within the evaporate-bearing fine-grained succession at metric and decametric scales, therefore leading to a patchwork of geochemical (and microbiological subenvironments.

  14. Heterogeneous network architectures

    DEFF Research Database (Denmark)

    Christiansen, Henrik Lehrmann

    2006-01-01

    is flexibility. This thesis investigates such heterogeneous network architectures and how to make them flexible. A survey of algorithms for network design is presented, and it is described how using heuristics can increase the speed. A hierarchical, MPLS based network architecture is described......Future networks will be heterogeneous! Due to the sheer size of networks (e.g., the Internet) upgrades cannot be instantaneous and thus heterogeneity appears. This means that instead of trying to find the olution, networks hould be designed as being heterogeneous. One of the key equirements here...... and it is discussed that it is advantageous to heterogeneous networks and illustrated by a number of examples. Modeling and simulation is a well-known way of doing performance evaluation. An approach to event-driven simulation of communication networks is presented and mixed complexity modeling, which can simplify...

  15. Media Flow

    DEFF Research Database (Denmark)

    Kabel, Lars

    2016-01-01

    News and other kinds of journalistic stories, 16-17 hours a day, all year round, on all platforms, also the moderated social media. The key research thesis behind this article is that the continuous and speedy stream of news stories and media content now is becoming the centre of the production...... processes and the value creation in converged multimedia newsrooms. The article identify new methods and discuss editorial challenges in handling media flow....

  16. Heterogeneous cellular networks

    CERN Document Server

    Hu, Rose Qingyang

    2013-01-01

    A timely publication providing coverage of radio resource management, mobility management and standardization in heterogeneous cellular networks The topic of heterogeneous cellular networks has gained momentum in industry and the research community, attracting the attention of standardization bodies such as 3GPP LTE and IEEE 802.16j, whose objectives are looking into increasing the capacity and coverage of the cellular networks. This book focuses on recent progresses,  covering the related topics including scenarios of heterogeneous network deployment, interference management i

  17. Stochastic description of heterogeneities of permeability within groundwater flow models

    International Nuclear Information System (INIS)

    Cacas, M.C.; Lachassagne, P.; Ledoux, E.; Marsily, G. de

    1991-01-01

    In order to model radionuclide migration in the geosphere realistically at the field scale, the hydrogeologist needs to be able to simulate groundwater flow in heterogeneous media. Heterogeneity of the medium can be described using a stochastic approach, that affects the way in which a flow model is formulated. In this paper, we discuss the problems that we have encountered in modelling both continuous and fractured media. The stochastic approach leads to a methodology that enables local measurements of permeability to be integrated into a model which gives a good prediction of groundwater flow on a regional scale. 5 Figs.; 8 Refs

  18. Unscrewing social media networks, twice

    DEFF Research Database (Denmark)

    Birkbak, Andreas

    2017-01-01

    Social media are often claimed to be an important new force in politics. One way to investigate such a claim is to follow an early call made in actor-network theory (ANT) to “unscrew” those entities that are assumed to be important and show how they are made up of heterogeneous networks of many...... different actors (Callon and Latour 1981). In this article I take steps towards unscrewing seven Facebook pages that were used to mobilize citizens for and against road pricing in Copenhagen in 2011-2012. But I encounter the difficulty that social media are already explicitly understood in Internet Studies...... that it can be combined with liberal notions of a singular public sphere (Somers 1995b; 1995a). In order to unscrew social media as a political force, I suggest that we need to work through both the assembling of social media networks and attend to corresponding reconstructions of liberal political narratives...

  19. Simulation of Tracer Transport in Porous Media: Application to Bentonites; Simulacion del Transporte de Trazadores en Medios Porosos: Aplicacion al Caso de Arcillas

    Energy Technology Data Exchange (ETDEWEB)

    Bru, A; Casero, D [CIEMAT, Madrid (Spain)

    2001-07-01

    We present a formal framework to describe tracer transport in heterogeneous media, such as porous media like bentonites. In these media, mean field approximation is not valid because there exist some geometrical constraints and the transport is anomalous. (Author)

  20. Unexpected heterogeneity derived from Cas9 ribonucleoprotein-introduced clonal cells at the HPRT1 locus.

    Science.gov (United States)

    Sakuma, Tetsushi; Mochida, Keiji; Nakade, Shota; Ezure, Toru; Minagawa, Sachi; Yamamoto, Takashi

    2018-04-01

    Single-cell cloning is an essential technique for establishing genome-edited cell clones mediated by programmable nucleases such as CRISPR-Cas9. However, residual genome-editing activity after single-cell cloning may cause heterogeneity in the clonal cells. Previous studies showed efficient mutagenesis and rapid degradation of CRISPR-Cas9 components in cultured cells by introducing Cas9 ribonucleoproteins (RNPs). In this study, we investigated how the timing for single-cell cloning of Cas9 RNP-transfected cells affected the heterogeneity of the resultant clones. We carried out transfection of Cas9 RNPs targeting several loci in the HPRT1 gene in HCT116 cells, followed by single-cell cloning at 24, 48, 72 hr and 1 week post-transfection. After approximately 3 weeks of incubation, the clonal cells were collected and genotyped by high-resolution microchip electrophoresis and Sanger sequencing. Unexpectedly, long-term incubation before single-cell cloning resulted in highly heterogeneous clones. We used a lipofection method for transfection, and the media containing transfectable RNPs were not removed before single-cell cloning. Therefore, the active Cas9 RNPs were considered to be continuously incorporated into cells during the precloning incubation. Our findings provide a warning that lipofection of Cas9 RNPs may cause continuous introduction of gene mutations depending on the experimental procedures. © 2018 Molecular Biology Society of Japan and John Wiley & Sons Australia, Ltd.

  1. Overview of medium heterogeneity and transport processes

    International Nuclear Information System (INIS)

    Tsang, Y.; Tsang, C.F.

    1993-11-01

    Medium heterogeneity can have significant impact on the behavior of solute transport. Tracer breakthrough curves from transport in a heterogeneous medium are distinctly different from that in a homogeneous porous medium. Usually the shape of the breakthrough curves are highly non-symmetrical with a fast rise at early times and very long tail at late times, and often, they consist of multiple peaks. Moreover, unlike transport in a homogeneous medium where the same transport parameters describe the entire medium, transport through heterogeneous media gives rise to breakthrough curves which have strong spatial dependence. These inherent characteristics of transport in heterogeneous medium present special challenge to the performance assessment of a potential high level nuclear waste repository with respect to the possible release of radio nuclides to the accessible environment. Since an inherently desirable site characteristic for a waste repository is that flow and transport should be slow, then transport measurements in site characterization efforts will necessarily be spatially small and temporally short compare to the scales which are of relevance to performance assessment predictions. In this paper we discuss the role of medium heterogeneity in site characterization and performance assessment. Our discussion will be based on a specific example of a 3D heterogeneous stochastic model of a site generally similar to, the Aespoe Island, the site of the Hard Rock Laboratory in Southern Sweden. For our study, alternative 3D stochastic fields of hydraulic conductivities conditioned on ''point'' measurements shall be generated. Results of stochastic flow and transport simulations would be used to address the issues of (1) the relationship of tracer breakthrough with the structure of heterogeneity, and (2) the inference from small scale testing results to large scale and long term predictions

  2. Molecular heterogeneous catalysts derived from bipyridine-based organosilica nanotubes for C–H bond activation† †Electronic supplementary information (ESI) available: Experimental details, material characterization data, catalytic measurement details. See DOI: 10.1039/c7sc00713b Click here for additional data file.

    Science.gov (United States)

    Zhang, Shengbo; Wang, Hua; Li, Mei; Han, Jinyu

    2017-01-01

    Heterogeneous metal complex catalysts for direct C–H activation with high activity and durability have always been desired for transforming raw materials into feedstock chemicals. This study described the design and synthesis of one-dimensional organosilica nanotubes containing 2,2′-bipyridine (bpy) ligands in the framework (BPy-NT) and their post-synthetic metalation to provide highly active and robust molecular heterogeneous catalysts. By adjusting the ratios of organosilane precursors, very short BPy-NT with ∼50 nm length could be controllably obtained. The post-synthetic metalation of bipyridine-functionalized nanotubes with [IrCp*Cl(μ-Cl)]2 (Cp* = η5-pentamethylcyclopentadienyl) and [Ir(cod)(OMe)]2 (cod = 1,5-cyclooctadiene) afforded solid catalysts, IrCp*-BPy-NT and Ir(cod)-BPy-NT, which were utilized for C–H oxidation of heterocycles and cycloalkanes as well as C–H borylation of arenes. The cut-short nanotube catalysts displayed enhanced activities and durability as compared to the analogous homogeneous catalysts and other conventional heterogeneous catalysts, benefiting from the isolated active sites as well as the fast transport of substrates and products. After the reactions, a detailed characterization of Ir-immobilized BPy-NT via TEM, SEM, nitrogen adsorption, UV/vis, XPS, and 13C CP MAS NMR indicated the molecular nature of the active species as well as stable structures of nanotube scaffolds. This study demonstrates the potential of BPy-NT with a short length as an integration platform for the construction of efficient heterogeneous catalytic systems for organic transformations. PMID:28970878

  3. Neurobiological heterogeneity in ADHD

    NARCIS (Netherlands)

    de Zeeuw, P.

    2011-01-01

    Attention-Deficit/Hyperactivity Disorder (ADHD) is a highly heterogeneous disorder clinically. Symptoms take many forms, from subtle but pervasive attention problems or dreaminess up to disruptive and unpredictable behavior. Interestingly, early neuroscientific work on ADHD assumed either a

  4. Heterogeneous Calculation of {epsilon}

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Alf

    1961-02-15

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of {epsilon}. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer.

  5. Heterogeneous Calculation of ε

    International Nuclear Information System (INIS)

    Jonsson, Alf

    1961-02-01

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer

  6. Instructional Media

    African Journals Online (AJOL)

    This can be summed up in a few words: Students can learn a great deal from any of the media. Under most of the conditions tested, they could learn as much as from ... Beyond physical conditions (deafness) there is little reason to expect a differential media. Scientia Militaria, South African Journal of Military Studies, Vol 13 ...

  7. Mixed Media

    Science.gov (United States)

    Peterson, Erin

    2010-01-01

    While institutions do not often have a hook as compelling as an eagerly awaited movie, great content is critical for media relations success--and coupling it with the right distribution channel can ensure the story finds the right audience. Even better, retooling it for several media platforms can extend the life and reach of a story. The changes…

  8. Media darling

    CERN Multimedia

    Chalmers, Matthew

    2008-01-01

    He is the media-friendly face of particle physics, appearing on countless TV and radio shows in the run-up to the opening of CERN's Large Hadron Collider. Matthew Chalmers discovers how Brian Cox finds the time to be both a physicist and a media personality. (2 pages)

  9. Media Art

    DEFF Research Database (Denmark)

    Ekman, Ulrik

    2015-01-01

    environments, experience time, and develop identities individually and socially. Interviews with working media artists lend further perspectives on these cultural transformations. Drawing on cultural theory, new media art studies, human-computer interaction theory, and software studies, this cutting-edge book...... critically unpacks the complex ubiquity-effects confronting us every day....

  10. HETEROGENEOUS INTEGRATION TECHNOLOGY

    Science.gov (United States)

    2017-08-24

    AFRL-RY-WP-TR-2017-0168 HETEROGENEOUS INTEGRATION TECHNOLOGY Dr. Burhan Bayraktaroglu Devices for Sensing Branch Aerospace Components & Subsystems...Final September 1, 2016 – May 1, 2017 4. TITLE AND SUBTITLE HETEROGENEOUS INTEGRATION TECHNOLOGY 5a. CONTRACT NUMBER In-house 5b. GRANT NUMBER N/A...provide a structure for this review. The history and the current status of integration technologies in each category are examined and product examples are

  11. Aplicación de la metodología Molecular de Orbitales de Defecto Cuántico (MQDO) al cálculo de intensidades vibrónicas y vidas medias de niveles vibracionales

    Science.gov (United States)

    María Velasco Sanz, Ana

    Desde que se formuló, en 1996, la metodología Molecular de Orbitales de Defecto Cuántico (MQDO) [1], se han obtenido datos de calidad relativos a intensidades de bandas electrónicas que implican estados Rydberg para una gran variedad de sistemas moleculares [2]. Animados por los buenos resultados obtenidos, recientemente hemos abordado el estudio de transiciones vibrónicas, es decir aquellas que ocurren entre estados vibracionales que pertenecen a distintos estados Rydberg electrónicos. Como prototipo adecuado para nuestros propósitos hemos elegido la molécula de NO, importante en la química de la atmósfera, y para la cual existen en la bibliografía datos experimentales de calidad suficiente para contrastar la validez de nuestros resultados. En concreto, hemos calculado las fuerzas de oscilador y coeficientes de Einstein para transiciones electrónicas y vibrónicas de las principales bandas del NO, al igual que vidas medias radiativas de niveles vibracionales de dicha molécula. Las propiedades estudiadas son esenciales para la comprensión de los aspectos teóricos de los procesos físicos básicos relativos a la dispersión electrónica en moléculas heteronucleares con capas abiertas. Además, valores fiables de probabilidades de transición moleculares tienen importantes aplicaciones en Astrofísica, en la modelización de procesos fotodinámicos moleculares, etc., al igual que para evaluar más profundamente la validez de nuestra metodología teórica.

  12. Theory of Pulsed Neutron Experiments in Highly Heterogeneous Multiplying Media; Theorie des Experiences au Moyen des Neutrons Pulses, dans les Milieux Multiplicateurs Tres Heterogenes; O teorii ehksperimentov s impul'snymi neitronami v geterogennykh razmnozhayushchikh sredakh; Aspectos Teoricos de los Experimentos con Neutrones Pulsados en Medios Multiplicadores Muy Heterogeneos

    Energy Technology Data Exchange (ETDEWEB)

    Corno, S. E. [Instituto di Fisica ' ' A. Volta' ' (Italy); Unversity of Pavia, Pavia (Italy); SNAM, Milan [Italy

    1965-10-15

    In this work we investigate the time and space dependence of the neutron flux within a highly heterogeneous assembly, in which pulsed or sinusoidally modulated neutrons are injected. We consider, for the sake of simplicity, a device consisting of a cylindrical block of heavy moderator, along the axis of which a line-shaped region of fissionable material is located. The driving neutron source is assumed to be located on one of the end faces of the cylinder. The extent of the fissionable region allows us to deal with it as with an absorbing and multiplying singularity of the neutron field. As our attention is mostly concentrated on space and time variation of the neutron flux, rather crude approximations are assumed as far as the energy dependence of the neutron population is concerned. Within the limits of the age-diffusion theory, the response of the device to any neutron excitation may be found in closed form. For a sinusoidally modulated source of given frequency, it may easily be shown that, if the axial singularity were a purely absorbing one, the neutron waves being propagated along the device would possess a phase shift; a wavelength and an attenuation constant depending on the absorbing properties of the singularity. This picture becomes more and more complicated when neutron multiplication occurs. For this general case the solution derived in our paper obviously turns out to be dependent on both absorption and multiplication properties of the singularity. This circumstance suggests, among others, the idea of using a device of the type described above for testing fuel elements of heterogeneous reactors. (author) [French] L'auteur etudie les variations du flux de neutrons en fonction du temps et du lieu dans un assemblage tres heterogene ou l'on injecte des neutrons puises ou modules sinusoidalement. Il envisage, pour des raisons de simplicite, un dispositif constitue par un ralentisseur lourd en forme de bloc cylindrique sur l'axe duquel est placee une zone

  13. Multiphase, Multicomponent Fluid Flow in Homogeneous and Heterogeneous Porous Media Écoulement de fluides multiconstituants polyphasiques dans des milieux poreux homogènes et hétérogènes

    Directory of Open Access Journals (Sweden)

    Chella R.

    2006-12-01

    Full Text Available The flow of several components and several phases through a porous medium is generally described by introducing macroscopic mass-balance equations under the form of generalized dispersion equations. This model raises several questions that are discussed in this paper on the basis of results obtained from the volume averaging method, coupled with pore-scale simulations of the multiphase flow. The study is limited to a binary, two-phase system, and we assume that the momentum equations can be solved independently from the diffusion/advection equations. The assumption of local-equilibrium is discussed and several length-scale and time-scale constraints are provided. A key issue concerns the impact on the dispersion tensors of the pore-scale equilibrium condition at the interface between the different phases. Our results show that this phenomenon may lead to significant variations of the dispersion coefficients with respect to passive dispersion, i. e. , dispersion without interfacial mass fluxes. Macroscopic equations are then obtained in the general case, and several local closure problems are provided that allow one to calculate the dispersion tensors and others properties, from the pore-scale geometry, velocities, and fluid characteristics. Examples of solutions of these closure problems are given in the case of two-dimensional representative unit cells. The two-phase flow equations are solved in two different ways : a boundary element technique, or a modified lattice Boltzmann approach. Solutions of the closure problems associated with the dispersion equations are then given using a finite volume element formulation of the partial differential equations. The results show the influence of velocity and saturation on the effective parameters. They emphasize the importance of geometry on the behavior of the dispersion tensor. Extension of these results to a larger-scale including the effect of heterogeneities is proposed in a limited case

  14. Determination of average molecular weights on organic reactor coolants. I.- Freezing-point depression method for benzene solutions; Determinaciond e masas moleculares medias en refrigerantes nucleares organicos. I.- Crioscopia de disolucion bencenicas

    Energy Technology Data Exchange (ETDEWEB)

    Carreira, M

    1965-07-01

    As a working method for determination of changes in molecular mass that may occur by irradiation (pyrolytic-radiolytic decomposition) of polyphenyl reactor coolants, a cryoscopic technique has been developed which associated the basic simplicity of Beckman's method with some experimental refinements taken out of the equilibrium methods. A total of 18 runs were made on samples of napthalene, biphenyl, and the commercial mixtures OM-2 (Progil) and Santowax-R (Monsanto), with an average deviation from the theoretical molecular mass of 0.6%. (Author) 7 refs.

  15. Determination of average molecular weights on organic reactor coolants. I.- Freezing-point depression method for benzene solutions; Determinaciond e masas moleculares medias en refrigerantes nucleares organicos. I.- Crioscopia de disolucion bencenicas

    Energy Technology Data Exchange (ETDEWEB)

    Carreira, M.

    1965-07-01

    As a working method for determination of changes in molecular mass that may occur by irradiation (pyrolytic-radiolytic decomposition) of polyphenyl reactor coolants, a cryoscopic technique has been developed which associated the basic simplicity of Beckman's method with some experimental refinements taken out of the equilibrium methods. A total of 18 runs were made on samples of napthalene, biphenyl, and the commercial mixtures OM-2 (Progil) and Santowax-R (Monsanto), with an average deviation from the theoretical molecular mass of 0.6%. (Author) 7 refs.

  16. Mechanical heterogeneity in ionic liquids

    Science.gov (United States)

    Veldhorst, Arno A.; Ribeiro, Mauro C. C.

    2018-05-01

    Molecular dynamics (MD) simulations of five ionic liquids based on 1-alkyl-3-methylimidazolium cations, [CnC1im]+, have been performed in order to calculate high-frequency elastic moduli and to evaluate heterogeneity of local elastic moduli. The MD simulations of [CnC1im][NO3], n = 2, 4, 6, and 8, assessed the effect of domain segregation when the alkyl chain length increases, and [C8C1im][PF6] assessed the effect of strength of anion-cation interaction. Dispersion curves of excitation energies of longitudinal and transverse acoustic, LA and TA, modes were obtained from time correlation functions of mass currents at different wavevectors. High-frequency sound velocity of LA modes depends on the alkyl chain length, but sound velocity for TA modes does not. High-frequency bulk and shear moduli, K∞ and G∞, depend on the alkyl chain length because of a density effect. Both K∞ and G∞ are strongly dependent on the anion. The calculation of local bulk and shear moduli was accomplished by performing bulk and shear deformations of the systems cooled to 0 K. The simulations showed a clear connection between structural and elastic modulus heterogeneities. The development of nano-heterogeneous structure with increasing length of the alkyl chain in [CnC1im][NO3] implies lower values for local bulk and shear moduli in the non-polar domains. The mean value and the standard deviations of distributions of local elastic moduli decrease when [NO3]- is replaced by the less coordinating [PF6]- anion.

  17. Media violence.

    Science.gov (United States)

    Cantor, J

    2000-08-01

    Research on the effects of media violence is not well understood by the general public. Despite this fact, there is an overwhelming consensus in the scientific literature about the unhealthy effects of media violence. Meta-analyses show that media-violence viewing consistently is associated with higher levels of antisocial behavior, ranging from the trivial (imitative violence directed against toys) to the serious (criminal violence), with many consequential outcomes in between (acceptance of violence as a solution to problems, increased feelings of hostility, and the apparent delivery of painful stimulation to another person). Desensitization is another well-documented effect of viewing violence, which is observable in reduced arousal and emotional disturbance while witnessing violence, the reduced tendency to intervene in a fight, and less sympathy for the victims of violence. Although there is evidence that youth who are already violent are more likely to seek out violent entertainment, there is strong evidence that the relationship between violence viewing and antisocial behavior is bidirectional. There is growing evidence that media violence also engenders intense fear in children which often lasts days, months, and even years. The media's potential role in solutions to these problems is only beginning to be explored, in investigations examining the uses and effects of movie ratings, television ratings, and the V-chip, and the effects of media literacy programs and public education efforts. Future research should explore important individual differences in responses to media violence and effective ways to intervene in the negative effects.

  18. Potential of sub- and supercritical CO_2 reaction media for sol-gel deposition of silica-based molecular sieve membranes

    International Nuclear Information System (INIS)

    Durand, Veronique; Duchateau, Maxime; Drobek, Martin; Julbe, Anne; Hertz, Audrey; Ruiz, Jean-Christophe; Sarrade, Stephane

    2014-01-01

    A new eco-friendly method recently developed in our group has been further investigated for the preparation of gas selective silica-based molecular sieve membranes on/in macroporous tubular ceramic supports without any intermediate layer. The synthesis protocol under sub- and supercritical conditions was based on an 'On-Stream Supercritical Fluid Deposition method' (OS-SFD) applying supercritical carbon dioxide (scCO_2) as an attractive 'green' solvent with easily adjustable properties enabling a controlled solubilisation/reaction of precursors and their transport to the ceramic support. Parameters influencing the final membrane characteristics such as permeates flow rate, calcination treatment and deposition steps have been examined for a selected reaction mixture, transmembrane pressure and defined deposition temperatures. On-line monitoring of the membrane formation process (deposition signature curve) was used in this process. Membrane characteristics are discussed in correlation with their gas permeation properties. The optimized crack-free silica membranes prepared at 50 C have a compact microstructure but a thermal stability limited to 400 C. A second deposition run allowed a recovery of the molecular sieving behaviour with a thermally activated transport for He up to 350 C. These promising results demonstrate the potential of this novel method for the preparation of uniform molecular sieve membranes deposited directly on macroporous supports with virtually zero waste. (authors)

  19. Heterogeneous gas core reactor

    International Nuclear Information System (INIS)

    Han, K.I.

    1977-01-01

    Preliminary investigations of a heterogeneous gas core reactor (HGCR) concept suggest that this potential power reactor offers distinct advantages over other existing or conceptual reactor power plants. One of the most favorable features of the HGCR is the flexibility of the power producing system which allows it to be efficiently designed to conform to a desired optimum condition without major conceptual changes. The arrangement of bundles of moderator/coolant channels in a fissionable gas or mixture of gases makes a truly heterogeneous nuclear reactor core. It is this full heterogeneity for a gas-fueled reactor core which accounts for the novelty of the heterogeneous gas core reactor concept and leads to noted significant advantages over previous gas core systems with respect to neutron and fuel economy, power density, and heat transfer characteristics. The purpose of this work is to provide an insight into the design, operating characteristics, and safety of a heterogeneous gas core reactor system. The studies consist mainly of neutronic, energetic and kinetic analyses of the power producing and conversion systems as a preliminary assessment of the heterogeneous gas core reactor concept and basic design. The results of the conducted research indicate a high potential for the heterogeneous gas core reactor system as an electrical power generating unit (either large or small), with an overall efficiency as high as 40 to 45%. The HGCR system is found to be stable and safe, under the conditions imposed upon the analyses conducted in this work, due to the inherent safety of ann expanding gaseous fuel and the intrinsic feedback effects of the gas and water coolant

  20. Intertumoral Heterogeneity within Medulloblastoma Subgroups.

    Science.gov (United States)

    Cavalli, Florence M G; Remke, Marc; Rampasek, Ladislav; Peacock, John; Shih, David J H; Luu, Betty; Garzia, Livia; Torchia, Jonathon; Nor, Carolina; Morrissy, A Sorana; Agnihotri, Sameer; Thompson, Yuan Yao; Kuzan-Fischer, Claudia M; Farooq, Hamza; Isaev, Keren; Daniels, Craig; Cho, Byung-Kyu; Kim, Seung-Ki; Wang, Kyu-Chang; Lee, Ji Yeoun; Grajkowska, Wieslawa A; Perek-Polnik, Marta; Vasiljevic, Alexandre; Faure-Conter, Cecile; Jouvet, Anne; Giannini, Caterina; Nageswara Rao, Amulya A; Li, Kay Ka Wai; Ng, Ho-Keung; Eberhart, Charles G; Pollack, Ian F; Hamilton, Ronald L; Gillespie, G Yancey; Olson, James M; Leary, Sarah; Weiss, William A; Lach, Boleslaw; Chambless, Lola B; Thompson, Reid C; Cooper, Michael K; Vibhakar, Rajeev; Hauser, Peter; van Veelen, Marie-Lise C; Kros, Johan M; French, Pim J; Ra, Young Shin; Kumabe, Toshihiro; López-Aguilar, Enrique; Zitterbart, Karel; Sterba, Jaroslav; Finocchiaro, Gaetano; Massimino, Maura; Van Meir, Erwin G; Osuka, Satoru; Shofuda, Tomoko; Klekner, Almos; Zollo, Massimo; Leonard, Jeffrey R; Rubin, Joshua B; Jabado, Nada; Albrecht, Steffen; Mora, Jaume; Van Meter, Timothy E; Jung, Shin; Moore, Andrew S; Hallahan, Andrew R; Chan, Jennifer A; Tirapelli, Daniela P C; Carlotti, Carlos G; Fouladi, Maryam; Pimentel, José; Faria, Claudia C; Saad, Ali G; Massimi, Luca; Liau, Linda M; Wheeler, Helen; Nakamura, Hideo; Elbabaa, Samer K; Perezpeña-Diazconti, Mario; Chico Ponce de León, Fernando; Robinson, Shenandoah; Zapotocky, Michal; Lassaletta, Alvaro; Huang, Annie; Hawkins, Cynthia E; Tabori, Uri; Bouffet, Eric; Bartels, Ute; Dirks, Peter B; Rutka, James T; Bader, Gary D; Reimand, Jüri; Goldenberg, Anna; Ramaswamy, Vijay; Taylor, Michael D

    2017-06-12

    While molecular subgrouping has revolutionized medulloblastoma classification, the extent of heterogeneity within subgroups is unknown. Similarity network fusion (SNF) applied to genome-wide DNA methylation and gene expression data across 763 primary samples identifies very homogeneous clusters of patients, supporting the presence of medulloblastoma subtypes. After integration of somatic copy-number alterations, and clinical features specific to each cluster, we identify 12 different subtypes of medulloblastoma. Integrative analysis using SNF further delineates group 3 from group 4 medulloblastoma, which is not as readily apparent through analyses of individual data types. Two clear subtypes of infants with Sonic Hedgehog medulloblastoma with disparate outcomes and biology are identified. Medulloblastoma subtypes identified through integrative clustering have important implications for stratification of future clinical trials. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Paradigm shift in LUNG SBRT dose calculation associated with Heterogeneity correction

    International Nuclear Information System (INIS)

    Zucca Aparicio, D.; Perez Moreno, J. M.; Fernandez Leton, P.; Garcia Ruiz-Zorrilla, J.; Pinto Monedero, M.; Marti Asensjo, J.; Alonso Iracheta, L.

    2015-01-01

    Treatment of lung injury SBRT requires great dosimetric accuracy, the increasing clinical importance of dose calculation heterogeneities introducing algorithms that adequately model the transport of particles narrow beams in media of low density, as with Monte Carlo calculation. (Author)

  2. Green heterogeneous wireless networks

    CERN Document Server

    Ismail, Muhammad; Nee, Hans-Peter; Qaraqe, Khalid A; Serpedin, Erchin

    2016-01-01

    This book focuses on the emerging research topic "green (energy efficient) wireless networks" which has drawn huge attention recently from both academia and industry. This topic is highly motivated due to important environmental, financial, and quality-of-experience (QoE) considerations. Specifically, the high energy consumption of the wireless networks manifests in approximately 2% of all CO2 emissions worldwide. This book presents the authors’ visions and solutions for deployment of energy efficient (green) heterogeneous wireless communication networks. The book consists of three major parts. The first part provides an introduction to the "green networks" concept, the second part targets the green multi-homing resource allocation problem, and the third chapter presents a novel deployment of device-to-device (D2D) communications and its successful integration in Heterogeneous Networks (HetNets). The book is novel in that it specifically targets green networking in a heterogeneous wireless medium, which re...

  3. A study of molecular correlations observed in the small-angle photon scattering distributions of 60 KeV photons interacting with low-atomic-number media

    International Nuclear Information System (INIS)

    Bradley, D.A.

    1988-01-01

    A variant of the multisection filter and annular target geometry, with a designed angular acceptance of +-0.5 0 , has been utilised in measuring accurate, O(5%), absolute total differential scattering cross sections of 60 KeV photons for H 2 O, methyl methacrylate (C 5 H 8 O 2 ) n and nylon-6 (C 12 H 22 O 3 N 2 ) n in the angular scattering range of 2 0 -10 0 . The effects of molecular correlations manifest, to varying degree, in strong forward peaking of the scattered photon distribution. Comparison is made with available experiment and theory [pt

  4. From Augmentation Media to Meme Media.

    Science.gov (United States)

    Tanaka, Yuzuru

    Computers as meta media are now evolving from augmentation media vehicles to meme media vehicles. While an augmentation media system provides a seamlessly integrated environment of various tools and documents, meme media system provides further functions to edit and distribute tools and documents. Documents and tools on meme media can easily…

  5. Shock propagation in a heterogeneous medium

    International Nuclear Information System (INIS)

    Elbaz, D.

    2011-01-01

    In the frame of the inertial confinement fusion in direct drive, the use of foams as ablator allows the reduction of hydrodynamic instabilities created on the target by the direct laser irradiation. The foam is made up of carbon (CH) fibers impregnated of cryogenic deuterium-tritium (DT). In the past, studies have been carried out considering this foam to be a homogeneous medium. Yet, the foam presents heterogeneous features. We study the effects of this heterogeneity on the shock velocity when the laser irradiates the target. Thanks to experimental and numerical studies, we show that the shock propagates faster in the heterogeneous medium than in the homogeneous one with the same averaged density. This velocity gap depends on the presence rate of the CH fibers in the foam, the density ratio, the adiabatic coefficient and the foam geometry. We model the foam by different ways, more and more complex. The shock velocity modification is due to the baroclinicity which, during the interaction between the shock front and the interface, creates a vorticity deposition, responsible for the shock acceleration. Accordingly, an interface, which is plane and perpendicular to the front shock, maximizes the vorticity deposition and increases the velocity gaps between heterogeneous and homogeneous media. We found a correlation between the kinetic energy behind the shock front and the velocities relative difference. We compared our results with two analytical models. However, the system is not closed, so we can't for the moment develop a predictive model. (author) [fr

  6. Dynamical Systems Approach to Endothelial Heterogeneity

    Science.gov (United States)

    Regan, Erzsébet Ravasz; Aird, William C.

    2012-01-01

    Rationale Objective Here we reexamine our current understanding of the molecular basis of endothelial heterogeneity. We introduce multistability as a new explanatory framework in vascular biology. Methods We draw on the field of non-linear dynamics to propose a dynamical systems framework for modeling multistability and its derivative properties, including robustness, memory, and plasticity. Conclusions Our perspective allows for both a conceptual and quantitative description of system-level features of endothelial regulation. PMID:22723222

  7. Isotopes in heterogeneous catalysis

    CERN Document Server

    Hargreaves, Justin SJ

    2006-01-01

    The purpose of this book is to review the current, state-of-the-art application of isotopic methods to the field of heterogeneous catalysis. Isotopic studies are arguably the ultimate technique in in situ methods for heterogeneous catalysis. In this review volume, chapters have been contributed by experts in the field and the coverage includes both the application of specific isotopes - Deuterium, Tritium, Carbon-14, Sulfur-35 and Oxygen-18 - as well as isotopic techniques - determination of surface mobility, steady state transient isotope kinetic analysis, and positron emission profiling.

  8. Cancer heterogeneity and imaging.

    Science.gov (United States)

    O'Connor, James P B

    2017-04-01

    There is interest in identifying and quantifying tumor heterogeneity at the genomic, tissue pathology and clinical imaging scales, as this may help better understand tumor biology and may yield useful biomarkers for guiding therapy-based decision making. This review focuses on the role and value of using x-ray, CT, MRI and PET based imaging methods that identify, measure and map tumor heterogeneity. In particular we highlight the potential value of these techniques and the key challenges required to validate and qualify these biomarkers for clinical use. Copyright © 2016. Published by Elsevier Ltd.

  9. Annotation of Heterogeneous Multimedia Content Using Automatic Speech Recognition

    NARCIS (Netherlands)

    Huijbregts, M.A.H.; Ordelman, Roeland J.F.; de Jong, Franciska M.G.

    2007-01-01

    This paper reports on the setup and evaluation of robust speech recognition system parts, geared towards transcript generation for heterogeneous, real-life media collections. The system is deployed for generating speech transcripts for the NIST/TRECVID-2007 test collection, part of a Dutch real-life

  10. Travelling wave phenomena in non-heterogeneous tissues

    DEFF Research Database (Denmark)

    Pedersen, Michael

    2006-01-01

    Disturbances (or information) propagating in heterogeneous biological tissues (or other media) are often modeled by a partial differential equation of the form $$ u''(t,x) +D(x)u'(t,x) +A(x)u(t,x)=f(t,x), $$ for $ 0...

  11. Glioblastoma Multiforme: A Look Inside Its Heterogeneous Nature

    Directory of Open Access Journals (Sweden)

    Maria-del-Mar Inda

    2014-01-01

    Full Text Available Heterogeneity is a hallmark of tumors and has a crucial role in the outcome of the malignancy, because it not only confounds diagnosis, but also challenges the design of effective therapies. There are two types of heterogeneity: inter-tumor and intra-tumor heterogeneity. While inter-tumor heterogeneity has been studied widely, intra-tumor heterogeneity has been neglected even though numerous studies support this aspect of tumor pathobiology. The main reason has been the technical difficulties, but with new advances in single-cell technology, intra-tumor heterogeneity is becoming a key area in the study of cancer. Several models try to explain the origin and maintenance of intra-tumor heterogeneity, however, one prominent model compares cancer with a tree where the ubiquitous mutations compose the trunk and mutations present in subpopulations of cells are represented by the branches. In this review we will focus on the intra-tumor heterogeneity of glioblastoma multiforme (GBM, the most common brain tumor in adults that is characterized by a marked heterogeneity at the cellular and molecular levels. Better understanding of this heterogeneity will be essential to design effective therapies against this devastating disease to avoid tumor escape.

  12. Glioblastoma multiforme: a look inside its heterogeneous nature.

    Science.gov (United States)

    Inda, Maria-Del-Mar; Bonavia, Rudy; Seoane, Joan

    2014-01-27

    Heterogeneity is a hallmark of tumors and has a crucial role in the outcome of the malignancy, because it not only confounds diagnosis, but also challenges the design of effective therapies. There are two types of heterogeneity: inter-tumor and intra-tumor heterogeneity. While inter-tumor heterogeneity has been studied widely, intra-tumor heterogeneity has been neglected even though numerous studies support this aspect of tumor pathobiology. The main reason has been the technical difficulties, but with new advances in single-cell technology, intra-tumor heterogeneity is becoming a key area in the study of cancer. Several models try to explain the origin and maintenance of intra-tumor heterogeneity, however, one prominent model compares cancer with a tree where the ubiquitous mutations compose the trunk and mutations present in subpopulations of cells are represented by the branches. In this review we will focus on the intra-tumor heterogeneity of glioblastoma multiforme (GBM), the most common brain tumor in adults that is characterized by a marked heterogeneity at the cellular and molecular levels. Better understanding of this heterogeneity will be essential to design effective therapies against this devastating disease to avoid tumor escape.

  13. Glioblastoma Multiforme: A Look Inside Its Heterogeneous Nature

    International Nuclear Information System (INIS)

    Inda, Maria-del-Mar; Bonavia, Rudy; Seoane, Joan

    2014-01-01

    Heterogeneity is a hallmark of tumors and has a crucial role in the outcome of the malignancy, because it not only confounds diagnosis, but also challenges the design of effective therapies. There are two types of heterogeneity: inter-tumor and intra-tumor heterogeneity. While inter-tumor heterogeneity has been studied widely, intra-tumor heterogeneity has been neglected even though numerous studies support this aspect of tumor pathobiology. The main reason has been the technical difficulties, but with new advances in single-cell technology, intra-tumor heterogeneity is becoming a key area in the study of cancer. Several models try to explain the origin and maintenance of intra-tumor heterogeneity, however, one prominent model compares cancer with a tree where the ubiquitous mutations compose the trunk and mutations present in subpopulations of cells are represented by the branches. In this review we will focus on the intra-tumor heterogeneity of glioblastoma multiforme (GBM), the most common brain tumor in adults that is characterized by a marked heterogeneity at the cellular and molecular levels. Better understanding of this heterogeneity will be essential to design effective therapies against this devastating disease to avoid tumor escape

  14. Glioblastoma Multiforme: A Look Inside Its Heterogeneous Nature

    Energy Technology Data Exchange (ETDEWEB)

    Inda, Maria-del-Mar, E-mail: mminda@vhio.net; Bonavia, Rudy [Translational Research Program, Vall d’Hebron Institute of Oncology (VHIO), Vall d’Hebron University Hospital, 119-129 Passeig Vall d’Hebron, Barcelona 08035 (Spain); Seoane, Joan [Translational Research Program, Vall d’Hebron Institute of Oncology (VHIO), Vall d’Hebron University Hospital, 119-129 Passeig Vall d’Hebron, Barcelona 08035 (Spain); Catalan Institution of Research and Advanced Studies (ICREA), Barcelona 08035 (Spain)

    2014-01-27

    Heterogeneity is a hallmark of tumors and has a crucial role in the outcome of the malignancy, because it not only confounds diagnosis, but also challenges the design of effective therapies. There are two types of heterogeneity: inter-tumor and intra-tumor heterogeneity. While inter-tumor heterogeneity has been studied widely, intra-tumor heterogeneity has been neglected even though numerous studies support this aspect of tumor pathobiology. The main reason has been the technical difficulties, but with new advances in single-cell technology, intra-tumor heterogeneity is becoming a key area in the study of cancer. Several models try to explain the origin and maintenance of intra-tumor heterogeneity, however, one prominent model compares cancer with a tree where the ubiquitous mutations compose the trunk and mutations present in subpopulations of cells are represented by the branches. In this review we will focus on the intra-tumor heterogeneity of glioblastoma multiforme (GBM), the most common brain tumor in adults that is characterized by a marked heterogeneity at the cellular and molecular levels. Better understanding of this heterogeneity will be essential to design effective therapies against this devastating disease to avoid tumor escape.

  15. Heterogeneity and Networks

    OpenAIRE

    Goyal, S.

    2018-01-01

    This chapter shows that networks can have large and differentiated effects on behavior and then argues that social and economic pressures facilitate the formation of heterogenous networks. Thus networks can play an important role in understanding the wide diversity in human behaviour and in economic outcomes.

  16. Heterogeneous Computing in Economics

    DEFF Research Database (Denmark)

    Dziubinski, M.P.; Grassi, S.

    2014-01-01

    This paper shows the potential of heterogeneous computing in solving dynamic equilibrium models in economics. We illustrate the power and simplicity of C++ Accelerated Massive Parallelism (C++ AMP) recently introduced by Microsoft. Starting from the same exercise as Aldrich et al. (J Econ Dyn...

  17. Heterogeneity of Dutch rainfall

    NARCIS (Netherlands)

    Witter, J.V.

    1984-01-01

    Rainfall data for the Netherlands have been used in this study to investigate aspects of heterogeneity of rainfall, in particular local differences in rainfall levels, time trends in rainfall, and local differences in rainfall trend. The possible effect of urbanization and industrialization on the

  18. Heterogeneous chromium catalysts

    NARCIS (Netherlands)

    2005-01-01

    The present invention relates to a heterogeneous chromium catalyst system for the polymerisation of ethylene and/or alpha olefins prepared by the steps of: (a) providing a silica-containing support, (b) treating the silica-containing support with a chromium compound to form a chromium-based

  19. Why does heterogeneity matter?

    Science.gov (United States)

    K.B. Pierce

    2007-01-01

    This is a review of the book "Ecosystem function in heterogeneous landscapes" published in 2005. The authors are G. Lovett, C. Jones, M.G. Turner, and K.C. Weathers. It was published by Springer, New York. The book is a synthesis of the 10th Gary conference held at the Institute of Ecosystem Studies in Millbrook, New York, in 2003.

  20. Heterogeneity and option pricing

    NARCIS (Netherlands)

    Benninga, Simon; Mayshar, Joram

    2000-01-01

    An economy with agents having constant yet heterogeneous degrees of relative risk aversion prices assets as though there were a single decreasing relative risk aversion pricing representative agent. The pricing kernel has fat tails and option prices do not conform to the Black-Scholes formula.

  1. Heterogeneous Materials I and Heterogeneous Materials II

    International Nuclear Information System (INIS)

    Knowles, K M

    2004-01-01

    In these two volumes the author provides a comprehensive survey of the various mathematically-based models used in the research literature to predict the mechanical, thermal and electrical properties of hetereogeneous materials, i.e., materials containing two or more phases such as fibre-reinforced polymers, cast iron and porous ceramic kiln furniture. Volume I covers linear properties such as linear dielectric constant, effective electrical conductivity and elastic moduli, while Volume II covers nonlinear properties, fracture and atomistic and multiscale modelling. Where appropriate, particular attention is paid to the use of fractal geometry and percolation theory in describing the structure and properties of these materials. The books are advanced level texts reflecting the research interests of the author which will be of significant interest to research scientists working at the forefront of the areas covered by the books. Others working more generally in the field of materials science interested in comparing predictions of properties with experimental results may well find the mathematical level quite daunting initially, as it is apparent that the author assumes a level of mathematics consistent with that taught in final year undergraduate and graduate theoretical physics courses. However, for such readers it is well worth persevering because of the in-depth coverage to which the various models are subjected, and also because of the extensive reference lists at the back of both volumes which direct readers to the various source references in the scientific literature. Thus, for the wider materials science scientific community the two volumes will be a valuable library resource. While I would have liked to see more comparison with experimental data on both ideal and 'real' heterogeneous materials than is provided by the author and a discussion of how to model strong nonlinear current--voltage behaviour in systems such as zinc oxide varistors, my overall

  2. On the relationship between corrosion inhibiting effect and molecular structure of 2,5-bis(n-pyridyl)-1,3,4-thiadiazole derivatives in acidic media: Ac impedance and DFT studies

    Energy Technology Data Exchange (ETDEWEB)

    Bentiss, F., E-mail: fbentiss@enscl.f [Laboratoire de Chimie de Coordination et d' Analytique (LCCA), Faculte des Sciences, Universite Chouaib Doukkali, B.P. 20, M-24000 El Jadida (Morocco); Mernari, B. [Laboratoire de Chimie de Coordination et d' Analytique (LCCA), Faculte des Sciences, Universite Chouaib Doukkali, B.P. 20, M-24000 El Jadida (Morocco); Traisnel, M. [Unite Materiaux et Transformations (UMET), Ingenierie des Systemes Polymeres, CNRS UMR 8207, ENSCL, B.P. 90108, F-59652 Villeneuve d' Ascq Cedex (France); Vezin, H. [Laboratoire de Spectrochimie Infrarouge et Raman (LASIR), UMR-CNRS 8516, Universite des Sciences et Technologies de Lille, Batiment C5, F-59655 Villeneuve d' Ascq Cedex (France); Lagrenee, M., E-mail: michel.lagrenee@ensc-lille.f [Unite de Catalyse et de Chimie du Solide (UCCS), UMR-CNRS 8181, ENSCL, B.P. 90108, F-59652 Villeneuve d' Ascq Cedex (France)

    2011-01-15

    Research highlights: {yields}2,5-Bis(n-pyridyl)-1,3,4-thiadiazoles (n-PTH) act as good inhibitors for the mild steel in acidic media. {yields}The inhibiting protection depends on the position of the nitrogen on the pyridinium substituent according to order 3-PTH > 2-PTH > 4-PTH. {yields}The adsorption of n-PTH is found to follow the Langmuir's adsorption isotherm. {yields}Data obtained from quantum chemical calculations using DFT method were correlated to the experimentally obtained inhibition efficiencies. - Abstract: The inhibition properties of 2,5-bis(n-pyridyl)-1,3,4-thiadiazoles (n-PTH) on corrosion of mild steel in different acidic media (1 M HCl, 0.5 M H{sub 2}SO{sub 4} and 1 M HClO{sub 4}) were analyzed by electrochemical impedance spectroscopy (EIS). The n-PTH derivatives exhibit good inhibition properties in different acidic solutions and the calculated values of {Delta}G{sub ads}{sup 0} revealed that the adsorption mechanism of n-PTH on steel surface is mainly due to chemisorption. While in 1 M HClO{sub 4}, both 2-PTH and 4-PTH isomers stimulate the corrosion process especially at low concentrations. Quantum chemical calculations using the density functional theory (DFT) were performed on n-PTH derivatives to determine the relationship between molecular structure and their inhibition efficiencies. The results of the quantum chemical calculations and experimental inhibition efficiency were subjected to correlation analysis and indicate that the inhibition effects of n-PTH may be explained in terms of electronic properties.

  3. Media Training

    CERN Multimedia

    CERN. Geneva

    2009-01-01

    With the LHC starting up soon, the world's media are again turning their attention to CERN. We're all likely to be called upon to explain what is happening at CERN to media, friends and neighbours. The seminar will be given by BBC television news journalists Liz Pike and Nadia Marchant, and will deal with the kind of questions we're likely to be confronted with through the restart period. The training is open for everybody. Make sure you arrive early enough to get a seat - there are only 200 seats in the Globe. The session will also be webcast: http://webcast.cern.ch/

  4. Social Media Sites

    Science.gov (United States)

    Media Sites Site Registration Contact Us Search AF.mil: Home > AF Sites > Social Media Sites Social Media Welcome to the Air Force social media directory! The directory is a one-stop shop of official Air Force social media pages across various social media sites. Social media is all about

  5. Mass transfer in porous media with heterogeneous chemical reaction

    Directory of Open Access Journals (Sweden)

    Souza S.M.A.G.Ulson de

    2003-01-01

    Full Text Available In this paper, the modeling of the mass transfer process in packed-bed reactors is presented and takes into account dispersion in the main fluid phase, internal diffusion of the reactant in the pores of the catalyst, and surface reaction inside the catalyst. The method of volume averaging is applied to obtain the governing equation for use on a small scale. The local mass equilibrium is assumed for obtaining the one-equation model for use on a large scale. The closure problems are developed subject to the length-scale constraints and the model of a spatially periodic porous medium. The expressions for effective diffusivity, hydrodynamic dispersion, total dispersion and the Darcy's law permeability tensors are presented. Solution of the set of final equations permits the variations of velocity and concentration of the chemical species along the packed-bed reactors to be obtained.

  6. Avalanche dynamics for active matter in heterogeneous media

    Science.gov (United States)

    Reichhardt, C. J. O.; Reichhardt, C.

    2018-02-01

    Using numerical simulations, we examine the dynamics of run-and-tumble disks moving in a disordered array of fixed obstacles. As a function of increasing active disk density and activity, we find a transition from a completely clogged state to a continuous flowing phase, and in the large activity limit, we observe an intermittent state where the motion occurs in avalanches that are power law distributed in size with an exponent of β =1.46. In contrast, in the thermal or low activity limit we find bursts of motion that are not broadly distributed in size. We argue that in the highly active regime, the system reaches a self-jamming state due to the activity-induced self-clustering, and that the intermittent dynamics is similar to that found in the yielding of amorphous solids. Our results show that activity is another route by which particulate systems can be tuned to a nonequilibrium critical state.

  7. Stochastic models of solute transport in highly heterogeneous geologic media

    Energy Technology Data Exchange (ETDEWEB)

    Semenov, V.N.; Korotkin, I.A.; Pruess, K.; Goloviznin, V.M.; Sorokovikova, O.S.

    2009-09-15

    A stochastic model of anomalous diffusion was developed in which transport occurs by random motion of Brownian particles, described by distribution functions of random displacements with heavy (power-law) tails. One variant of an effective algorithm for random function generation with a power-law asymptotic and arbitrary factor of asymmetry is proposed that is based on the Gnedenko-Levy limit theorem and makes it possible to reproduce all known Levy {alpha}-stable fractal processes. A two-dimensional stochastic random walk algorithm has been developed that approximates anomalous diffusion with streamline-dependent and space-dependent parameters. The motivation for introducing such a type of dispersion model is the observed fact that tracers in natural aquifers spread at different super-Fickian rates in different directions. For this and other important cases, stochastic random walk models are the only known way to solve the so-called multiscaling fractional order diffusion equation with space-dependent parameters. Some comparisons of model results and field experiments are presented.

  8. Multiscale stabilization for convection-dominated diffusion in heterogeneous media

    KAUST Repository

    Calo, Victor M.

    2016-02-23

    We develop a Petrov-Galerkin stabilization method for multiscale convection-diffusion transport systems. Existing stabilization techniques add a limited number of degrees of freedom in the form of bubble functions or a modified diffusion, which may not be sufficient to stabilize multiscale systems. We seek a local reduced-order model for this kind of multiscale transport problems and thus, develop a systematic approach for finding reduced-order approximations of the solution. We start from a Petrov-Galerkin framework using optimal weighting functions. We introduce an auxiliary variable to a mixed formulation of the problem. The auxiliary variable stands for the optimal weighting function. The problem reduces to finding a test space (a dimensionally reduced space for this auxiliary variable), which guarantees that the error in the primal variable (representing the solution) is close to the projection error of the full solution on the dimensionally reduced space that approximates the solution. To find the test space, we reformulate some recent mixed Generalized Multiscale Finite Element Methods. We introduce snapshots and local spectral problems that appropriately define local weight and trial spaces. In particular, we use energy minimizing snapshots and local spectral decompositions in the natural norm associated with the auxiliary variable. The resulting spectral decomposition adaptively identifies and builds the optimal multiscale space to stabilize the system. We discuss the stability and its relation to the approximation property of the test space. We design online basis functions, which accelerate convergence in the test space, and consequently, improve stability. We present several numerical examples and show that one needs a few test functions to achieve an error similar to the projection error in the primal variable irrespective of the Peclet number.

  9. Attenuation vector in heterogeneous, weakly dissipative, anisotropic media

    Czech Academy of Sciences Publication Activity Database

    Červený, V.; Klimeš, L.; Pšenčík, Ivan

    2008-01-01

    Roč. 175, č. 1 (2008), s. 346-355 ISSN 0956-540X R&D Projects: GA ČR GA205/05/2182; GA ČR GA205/08/0332 Grant - others:GA ČR(CZ) GA205/07/0032 Institutional research plan: CEZ:AV0Z30120515 Keywords : seismic anisotropy * seismic attenuation * theoretical seismology * wave propagation Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 2.219, year: 2008

  10. Eclipse : Flexible Media Processing in a Heterogeneous Multiprocessor Template

    NARCIS (Netherlands)

    Rutten, Martijn

    2007-01-01

    Multimedia-apparatuur, zoals DVD spelers, digitale televisies en moderne autoradio's bevatten specialistische chips die een groot deel van de functionaliteit verzorgen. De toepassingen van deze chips, zoals digitale audio en video, volgen elkaar in snel tempo op. De complexiteit van multimedia chips

  11. Dynamical heterogeneities in glasses colloids and granular media

    CERN Document Server

    2011-01-01

    Most everyday solid materials, from plastics to cosmetic gels, exist in a non-crystalline, amorphous form: they are glasses. Yet we are still seeking an explanation as to what glasses really are and to why they form. Here, leading experts present broad perspectives on one of the deepest mysteries of condensed matter physics.

  12. Multiscale stabilization for convection-dominated diffusion in heterogeneous media

    KAUST Repository

    Calo, Victor M.; Chung, Eric T.; Efendiev, Yalchin R.; Leung, Wing Tat

    2016-01-01

    relation to the approximation property of the test space. We design online basis functions, which accelerate convergence in the test space, and consequently, improve stability. We present several numerical examples and show that one needs a few test

  13. A mathematical framework for inverse wave problems in heterogeneous media

    NARCIS (Netherlands)

    Blazek, K.D.; Stolk, C.; Symes, W.W.

    2013-01-01

    This paper provides a theoretical foundation for some common formulations of inverse problems in wave propagation, based on hyperbolic systems of linear integro-differential equations with bounded and measurable coefficients. The coefficients of these time-dependent partial differential equations

  14. Khokhlov Zabolotskaya Kuznetsov type equation: nonlinear acoustics in heterogeneous media

    Science.gov (United States)

    Kostin, Ilya; Panasenko, Grigory

    2006-04-01

    The KZK type equation introduced in this Note differs from the traditional form of the KZK model known in acoustics by the assumptions on the nonlinear term. For this modified form, a global existence and uniqueness result is established for the case of non-constant coefficients. Afterwards the asymptotic behaviour of the solution of the KZK type equation with rapidly oscillating coefficients is studied. To cite this article: I. Kostin, G. Panasenko, C. R. Mecanique 334 (2006).

  15. Information and Heterogeneous Beliefs

    DEFF Research Database (Denmark)

    Christensen, Peter Ove; Qin, Zhenjiang

    2014-01-01

    In an incomplete market with heterogeneous prior beliefs, we show public information can have a substantial impact on the ex ante cost of capital, trading volume, and investor welfare. The Pareto effcient public information system is the system enjoying the maximum ex ante cost of capital...... and the maximum expected abnormal trading volume. Imperfect public information increases the gains-to-trade based on heterogeneously updated posterior beliefs. In an exchange economy, this leads to higher growth in the investors' certainty equivalents and, thus, a higher equilibrium interest rate, whereas the ex...... ante risk premium is unaffected by the informativeness of the public information system. Similar results are obtained in a production economy, but the impact on the ex ante cost of capital is dampened compared to the exchange economy due to welfare improving reductions in real investments to smooth...

  16. Convection in Porous Media

    CERN Document Server

    Nield, Donald A

    2013-01-01

    Convection in Porous Media, 4th Edition, provides a user-friendly introduction to the subject, covering a wide range of topics, such as fibrous insulation, geological strata, and catalytic reactors. The presentation is self-contained, requiring only routine mathematics and the basic elements of fluid mechanics and heat transfer. The book will be of use not only to researchers and practicing engineers as a review and reference, but also to graduate students and others entering the field. The new edition features approximately 1,750 new references and covers current research in nanofluids, cellular porous materials, strong heterogeneity, pulsating flow, and more. Recognized as the standard reference in the field Includes a comprehensive, 250-page reference list Cited over 2300 times to date in its various editions Serves as an introduction for those entering the field and as a comprehensive reference for experienced researchers Features new sections on nanofluids, carbon dioxide sequestration, and applications...

  17. Temperature dependent heterogeneous rotational correlation in lipids.

    Science.gov (United States)

    Dadashvand, Neda; Othon, Christina M

    2016-11-15

    Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular scale can exhibit complex transient density fluctuations. Here the lateral heterogeneity of lipid dynamics is explored in free standing lipid monolayers. As the temperature is lowered the probes exhibit increasingly broad and heterogeneous rotational correlation. This increase in heterogeneity appears to exhibit a critical onset, similar to those observed for glass forming fluids. We explore heterogeneous relaxation in in a single constituent lipid monolayer of 1, 2-dimyristoyl-sn-glycero-3-phosphocholine  by measuring the rotational diffusion of a fluorescent probe (1-palmitoyl-2-[1]-sn-glycero-3-phosphocholine), which is embedded in the lipid monolayer at low labeling density. Dynamic distributions are measured using wide-field time-resolved fluorescence anisotropy. The observed relaxation exhibits a narrow, liquid-like distribution at high temperatures (τ ∼ 2.4 ns), consistent with previous experimental measures (Dadashvand et al 2014 Struct. Dyn. 1 054701, Loura and Ramalho 2007 Biochim. Biophys. Acta 1768 467-478). However, as the temperature is quenched, the distribution broadens, and we observe the appearance of a long relaxation population (τ ∼ 16.5 ns). This supports the heterogeneity observed for lipids at high packing densities, and demonstrates that the nanoscale diffusion and reorganization in lipid structures can be significantly complex, even in the simplest amorphous architectures. Dynamical heterogeneity of this form can have a significant impact on the organization, permeability and energetics of lipid membrane structures.

  18. Iron-based magnetic molecular imprinted polymers and their application in removal and determination of di-n-pentyl phthalate in aqueous media.

    Science.gov (United States)

    Li, Jing; Zhou, Qingxiang; Yuan, Yongyong; Wu, Yalin

    2017-08-01

    Iron-based magnetic molecular imprinted polymers (Fe@SiO 2 @MIP) were synthesized for highly selective removal and recognition of di- n -pentyl phthalate (DnPP) from water. Well-defined core-shell Fe@SiO 2 nanoparticles (less than 70 nm) were decorated on MIPs reticular layers to endow DnPP-MIPs with magnetic property for the first time. Five other phthalic acid esters including dimethyl phthalate, diethyl phthalate, dipropyl phthalate, di- n -butyl phthalate and di-iso-octyl phthalate were used to investigate the adsorptive selectivity to DnPP. The designed experiments were carried out to explore the adsorption kinetics, isotherms and thermodynamics and the results demonstrated that the adsorption was a spontaneous, exothermal and physical adsorption process. The materials were proved to be excellent adsorbents in removal of DnPP with an adsorption capacity as high as 194.15 mg g -1 in optimal condition. Furthermore, a magnetic solid phase extraction with Fe@SiO 2 @MIP coupled to high-performance liquid chromatography method was successfully developed for the determination of DnPP, and the proposed method achieved a good linear range of 0.5-250 µg l -1 with a correlation coefficient ( R 2 ) of 0.999 and low limit of detection (LOD) of 0.31 µg l -1 . These materials exhibited excellent capacity in removal and highly sensitive identification of DnPP from aqueous environment samples, and opened a valuable direction for developing new adsorbents for the removal and enrichment of important pollutants.

  19. Contrast media

    International Nuclear Information System (INIS)

    Decazes, Ph.

    2004-01-01

    The Guerbet firm, which holds 69% of the capital on the contrast media for medical imagery, could sale about 20% of this capital in order to accelerate its development in the United States, one of its next market with the Japan. (O.M.)

  20. Otitis media

    NARCIS (Netherlands)

    Rovers, MM; Schilder, AGM; Zielhuis, GA; Rosenfeld, RM

    2004-01-01

    Otitis media (OM) continues to be one of the most common childhood infections and is a major cause of morbidity in children. The pathogenesis of OM is multifactorial, involving the adaptive and native immune system, Eustachian-tube dysfunction, viral and bacterial load, and genetic and environmental

  1. Social Media

    Science.gov (United States)

    2010-05-01

    Digital Marketing and Ecommerce Professionals. 29 January 2010. 20 May 2010. <http://econsultancy.com/blog/5324-20+-mind-blowing-social- media...Statistics Revisited.” Econsultancy | Community of Digital Marketing and Ecommerce Professionals. 29 Jan. 2010. 20 May 2010. <http://econsultancy.com/blog

  2. Streaming Media

    Science.gov (United States)

    Pulley, John

    2009-01-01

    At a time when the evolutionary pace of new media resembles the real-time mutation of certain microorganisms, the age-old question of how best to connect with constituents can seem impossibly complex--even for an elite institution plugged into the motherboard of Silicon Valley. Identifying the most effective vehicle for reaching a particular…

  3. Panel 7: Otitis Media: Treatment and Complications.

    Science.gov (United States)

    Schilder, Anne G M; Marom, Tal; Bhutta, Mahmood F; Casselbrant, Margaretha L; Coates, Harvey; Gisselsson-Solén, Marie; Hall, Amanda J; Marchisio, Paola; Ruohola, Aino; Venekamp, Roderick P; Mandel, Ellen M

    2017-04-01

    Objective We aimed to summarize key articles published between 2011 and 2015 on the treatment of (recurrent) acute otitis media, otitis media with effusion, tympanostomy tube otorrhea, chronic suppurative otitis media and complications of otitis media, and their implications for clinical practice. Data Sources PubMed, Ovid Medline, the Cochrane Library, and Clinical Evidence (BMJ Publishing). Review Methods All types of articles related to otitis media treatment and complications between June 2011 and March 2015 were identified. A total of 1122 potential related articles were reviewed by the panel members; 118 relevant articles were ultimately included in this summary. Conclusions Recent literature and guidelines emphasize accurate diagnosis of acute otitis media and optimal management of ear pain. Watchful waiting is optional in mild to moderate acute otitis media; antibiotics do shorten symptoms and duration of middle ear effusion. The additive benefit of adenoidectomy to tympanostomy tubes in recurrent acute otitis media and otitis media with effusion is controversial and age dependent. Topical antibiotic is the treatment of choice in acute tube otorrhea. Symptomatic hearing loss due to persistent otitis media with effusion is best treated with tympanostomy tubes. Novel molecular and biomaterial treatments as adjuvants to surgical closure of eardrum perforations seem promising. There is insufficient evidence to support the use of complementary and alternative treatments. Implications for Practice Emphasis on accurate diagnosis of otitis media, in its various forms, is important to reduce overdiagnosis, overtreatment, and antibiotic resistance. Children at risk for otitis media and its complications deserve special attention.

  4. Dynamic heterogeneity in life histories

    DEFF Research Database (Denmark)

    Tuljapurkar, Shripad; Steiner, Uli; Orzack, Steven Hecht

    2009-01-01

    or no fixed heterogeneity influences this trait. We propose that dynamic heterogeneity provides a 'neutral' model for assessing the possible role of unobserved 'quality' differences between individuals. We discuss fitness for dynamic life histories, and the implications of dynamic heterogeneity...... generate dynamic heterogeneity: life-history differences produced by stochastic stratum dynamics. We characterize dynamic heterogeneity in a range of species across taxa by properties of the Markov chain: the entropy, which describes the extent of heterogeneity, and the subdominant eigenvalue, which...... distributions of lifetime reproductive success. Dynamic heterogeneity contrasts with fixed heterogeneity: unobserved differences that generate variation between life histories. We show by an example that observed distributions of lifetime reproductive success are often consistent with the claim that little...

  5. Genetic heterogeneity of retinitis pigmentosa

    OpenAIRE

    Hartono, Hartono

    2015-01-01

    Genetic heterogeneity is a phenomenon in which a genetic disease can be transmitted by several modes of inheritance. The understanding of genetic heterogeneity is important in giving genetic counselling.The presence of genetic heterogeneity can be explained by the existence of:1.different mutant alleles at a single locus, and2.mutant alleles at different loci affecting the same enzyme or protein, or affecting different enzymes or proteins.To have an overall understanding of genetic heterogene...

  6. The coalescence of heterogeneous liquid metal on nano substrate

    Science.gov (United States)

    Wang, Long; Li, Yifan; Zhou, Xuyan; Li, Tao; Li, Hui

    2017-06-01

    Molecular dynamics simulation has been performed to study the asymmetric coalescence of heterogeneous liquid metal on graphene. Simulation results show that the anomalies in the drop coalescence is mainly caused by the wettability of heterogeneous liquid metal. The silver atoms incline to distribute on the outer layer of the gold and copper droplets, revealing that the structure is determined by the interaction between different metal atoms. The coalescence and fusion of heterogeneous liquid metal drop can be predicted by comparing the wettability and the atomic mass of metallic liquid drops, which has important implications in the industrial application such as ink-jet printing and metallurgy.

  7. [Chronic otitis mediaChronic Otitis Media].

    Science.gov (United States)

    Kohles, N; Schulz, T; Eßer, D

    2015-11-01

    There are 2 different kinds of chronic otitis media: Otitis media chronica mesotympanalis and otitis media chronica epitympanalis (cholesteatoma). The incidence of chronic otitis media as reported in literature differs in a wide range. The incidence rates vary between 0.45 and 46%. Both, otitis media chronica mesotympanalis and cholesteatoma, lead to eardrum perforation due to lengthy and recurring inflammations. Furthermore, chronic otitis media is characterized by frequently recurring otorrhea and conductive hearing loss. Georg Thieme Verlag KG Stuttgart · New York.

  8. Random Process Theory Approach to Geometric Heterogeneous Surfaces: Effective Fluid-Solid Interaction

    Science.gov (United States)

    Khlyupin, Aleksey; Aslyamov, Timur

    2017-06-01

    Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric roughness. We provide the general theory of effective coarse-grained fluid-solid potential by proper averaging of the free energy of fluid molecules which interact with the solid media. This procedure is largely based on the theory of random processes. We apply first passage time probability problem and assume the local Markov properties of random surfaces. General expression of effective fluid-solid potential is obtained. In the case of small surface irregularities analytical approximation for effective potential is proposed. Both amorphous materials with large surface roughness and crystalline solids with several types of fcc lattices are considered. It is shown that the wider the lattice spacing in terms of molecular diameter of the fluid, the more obtained potentials differ from classical ones. A comparison with published Monte-Carlo simulations was discussed. The work provides a promising approach to explore how the random geometric heterogeneity affects on thermodynamic properties of the fluids.

  9. On Media Education

    Science.gov (United States)

    Fedorov, Alexander

    2008-01-01

    This monograph analyzes the theory and practice of media education and media literacy. The book also includes the list of Russian media education literature and addresses of websites of the associations for media education.

  10. Otitis media.

    Science.gov (United States)

    Schilder, Anne G M; Chonmaitree, Tasnee; Cripps, Allan W; Rosenfeld, Richard M; Casselbrant, Margaretha L; Haggard, Mark P; Venekamp, Roderick P

    2016-09-08

    Otitis media (OM) or middle ear inflammation is a spectrum of diseases, including acute otitis media (AOM), otitis media with effusion (OME; 'glue ear') and chronic suppurative otitis media (CSOM). OM is among the most common diseases in young children worldwide. Although OM may resolve spontaneously without complications, it can be associated with hearing loss and life-long sequelae. In developing countries, CSOM is a leading cause of hearing loss. OM can be of bacterial or viral origin; during 'colds', viruses can ascend through the Eustachian tube to the middle ear and pave the way for bacterial otopathogens that reside in the nasopharynx. Diagnosis depends on typical signs and symptoms, such as acute ear pain and bulging of the tympanic membrane (eardrum) for AOM and hearing loss for OME; diagnostic modalities include (pneumatic) otoscopy, tympanometry and audiometry. Symptomatic management of ear pain and fever is the mainstay of AOM treatment, reserving antibiotics for children with severe, persistent or recurrent infections. Management of OME largely consists of watchful waiting, with ventilation (tympanostomy) tubes primarily for children with chronic effusions and hearing loss, developmental delays or learning difficulties. The role of hearing aids to alleviate symptoms of hearing loss in the management of OME needs further study. Insertion of ventilation tubes and adenoidectomy are common operations for recurrent AOM to prevent recurrences, but their effectiveness is still debated. Despite reports of a decline in the incidence of OM over the past decade, attributed to the implementation of clinical guidelines that promote accurate diagnosis and judicious use of antibiotics and to pneumococcal conjugate vaccination, OM continues to be a leading cause for medical consultation, antibiotic prescription and surgery in high-income countries.

  11. Pressure dependence of dynamical heterogeneity in water

    International Nuclear Information System (INIS)

    Teboul, Victor

    2008-01-01

    Using molecular dynamics simulations we investigate the effect of pressure on the dynamical heterogeneity in water. We show that the effect of a pressure variation in water is qualitatively different from the effect of a temperature variation on the dynamical heterogeneity in the liquid. We observe a strong decrease of the aggregation of molecules of low mobility together with a decrease of the characteristic time associated with this aggregation. However, the aggregation of the most mobile molecules and the characteristic time of this aggregation are only slightly affected. In accordance with this result, the non-Gaussian parameter shows an important decrease with pressure while the characteristic time t* of the non-Gaussian parameter is only slightly affected. These results highlight then the importance of pressure variation investigations in low temperature liquids on approach to the glass transition

  12. Boson peak, heterogeneity and intermediate-range order in binary SiO2-Al2O3 glasses.

    Science.gov (United States)

    Ando, Mariana F; Benzine, Omar; Pan, Zhiwen; Garden, Jean-Luc; Wondraczek, Katrin; Grimm, Stephan; Schuster, Kay; Wondraczek, Lothar

    2018-03-29

    In binary aluminosilicate liquids and glasses, heterogeneity on intermediate length scale is a crucial factor for optical fiber performance, determining the lower limit of optical attenuation and Rayleigh scattering, but also clustering and precipitation of optically active dopants, for example, in the fabrication of high-power laser gain media. Here, we consider the low-frequency vibrational modes of such materials for assessing structural heterogeneity on molecular scale. We determine the vibrational density of states VDoS g(ω) using low-temperature heat capacity data. From correlation with low-frequency Raman spectroscopy, we obtain the Raman coupling coefficient. Both experiments allow for the extraction of the average dynamic correlation length as a function of alumina content. We find that this value decreases from about 3.9 nm to 3.3 nm when mildly increasing the alumina content from zero (vitreous silica) to 7 mol%. At the same time, the average inter-particle distance increases slightly due to the presence of oxygen tricluster species. In accordance with Loewensteinian dynamics, this proves that mild alumina doping increases structural homogeneity on molecular scale.

  13. Media matters.

    Science.gov (United States)

    Martinez, L M

    1995-01-01

    The impact of the mass media on woman's status was addressed at two 1995 conferences: the Fourth World Conference on Women, held in Beijing, China, and the Congress of the World Association for Christian Communication, held in Puebla, Mexico. The globalization process facilitated by the mass media has served to increase the power of patriarchy, with no advantages to the cause of women's rights. Coverage of popular movements has been suppressed out of deference to male-controlled governments. Coverage of the Beijing Conference highlighted celebrities and personal stories, to the exclusion of the economic and political issues under debate. Television has commodified women, reinforcing their oppression. On the other hand, the alternative media, which tend to be decentralized, democratic, low-cost, and low in technology, are presenting women as subjects rather than objects and deconstructing gender stereotypes. Of concern, however, is the tendency of computer technology to widen the gap between social classes and developed and developing countries. Women must use information networks to disseminate information on women's rights and strengthen the links between women throughout the world.

  14. Dialysis and contrast media

    International Nuclear Information System (INIS)

    Morcos, Sameh K.; Thomsen, Henrik S.; Webb, Judith A.W.

    2002-01-01

    In a previous survey we revealed uncertainty among responders about (a) whether or not to perform hemodialysis in patients with severely reduced renal function who had received contrast medium; and (b) when to perform hemodialysis in patients on regular treatment with hemodialysis or continuous ambulatory dialysis who received contrast medium. Therefore, the Contrast Media Safety Committee of The European Society of Urogenital Radiology decided to review the literature and to issue guidelines. The committee performed a Medline search. Based on this, a report and guidelines were prepared. The report was discussed at the Ninth European Symposium on Urogenital Radiology in Genoa, Italy. Hemodialysis and peritoneal dialysis safely remove both iodinated and gadolinium-based contrast media. The effectiveness of hemodialysis depends on many factors including blood and dialysate flow rate, permeability of dialysis membrane, duration of hemodialysis and molecular size, protein binding, hydrophilicity, and electrical charge of the contrast medium. Generally, several hemodialysis sessions are needed to removal all contrast medium, whereas it takes 3 weeks for continuous ambulatory dialysis to remove the agent completely. There is no need to schedule the dialysis in relation to the injection of iodinated or MR contrast media or the injection of contrast agent in relation to the dialysis program. Hemodialysis does not protect poorly functioning kidneys against contrast-medium-induced nephrotoxicity. Simple guidelines are given. (orig.)

  15. Media Education Initiatives by Media Organizations: The Uses of Media Literacy in Hong Kong Media

    Science.gov (United States)

    Chu, Donna; Lee, Alice Y. L.

    2014-01-01

    As more media organizations have engaged in media education, this paper investigates the goals and practices of these activities. This article coins media education initiatives by media organizations with the term "media-organization media literac"y (MOML). Four MOML projects in Hong Kong were selected for examination. Built on critical…

  16. Mass Spectrometry Imaging for the Investigation of Intratumor Heterogeneity.

    Science.gov (United States)

    Balluff, B; Hanselmann, M; Heeren, R M A

    2017-01-01

    One of the big clinical challenges in the treatment of cancer is the different behavior of cancer patients under guideline therapy. An important determinant for this phenomenon has been identified as inter- and intratumor heterogeneity. While intertumor heterogeneity refers to the differences in cancer characteristics between patients, intratumor heterogeneity refers to the clonal and nongenetic molecular diversity within a patient. The deciphering of intratumor heterogeneity is recognized as key to the development of novel therapeutics or treatment regimens. The investigation of intratumor heterogeneity is challenging since it requires an untargeted molecular analysis technique that accounts for the spatial and temporal dynamics of the tumor. So far, next-generation sequencing has contributed most to the understanding of clonal evolution within a cancer patient. However, it falls short in accounting for the spatial dimension. Mass spectrometry imaging (MSI) is a powerful tool for the untargeted but spatially resolved molecular analysis of biological tissues such as solid tumors. As it provides multidimensional datasets by the parallel acquisition of hundreds of mass channels, multivariate data analysis methods can be applied for the automated annotation of tissues. Moreover, it integrates the histology of the sample, which enables studying the molecular information in a histopathological context. This chapter will illustrate how MSI in combination with statistical methods and histology has been used for the description and discovery of intratumor heterogeneity in different cancers. This will give evidence that MSI constitutes a unique tool for the investigation of intratumor heterogeneity, and could hence become a key technology in cancer research. © 2017 Elsevier Inc. All rights reserved.

  17. Magnetism in heterogeneous thin film systems: Resonant X-ray scattering studies

    International Nuclear Information System (INIS)

    Kortright, J.B.; Jiang, J.S.; Bader, S.D.; Hellwig, O.; Marguiles, D.T.; Fullerton, E.E.

    2002-01-01

    Magnetic and chemical heterogeneity are common in a broad range of magnetic thin film systems. Emerging resonant soft x-ray scattering techniques are well suited to resolve such heterogeneity at relevant length scales. Resonant x-ray magneto-optical Kerr effect measurements laterally average over heterogeneity but can provide depth resolution in different ways, as illustrated in measurements resolving reversible and irreversible changes in different layers of exchange-spring heterostructures. Resonant small-angle scattering measures in-plane heterogeneity and can resolve magnetic and chemical scattering sources in different ways, as illustrated in measurements of granular alloy recording media

  18. Deciphering cancer heterogeneity: the biological space

    Directory of Open Access Journals (Sweden)

    Stephanie eRoessler

    2014-04-01

    Full Text Available Most lethal solid tumors including hepatocellular carcinoma (HCC are considered incurable due to extensive heterogeneity in clinical presentation and tumor biology. Tumor heterogeneity may result from different cells of origin, patient ethnicity, etiology, underlying disease and diversity of genomic and epigenomic changes which drive tumor development. Cancer genomic heterogeneity thereby impedes treatment options and poses a significant challenge to cancer management. Studies of the HCC genome have revealed that although various genomic signatures identified in different HCC subgroups share a common prognosis, each carries unique molecular changes which are linked to different sets of cancer hallmarks whose misregulation has been proposed by Hanahan and Weinberg to be essential for tumorigenesis. We hypothesize that these specific sets of cancer hallmarks collectively occupy different tumor biological space representing the misregulation of different biological processes. In principle, a combination of different cancer hallmarks can result in new convergent molecular networks that are unique to each tumor subgroup and represent ideal druggable targets. Due to the ability of the tumor to adapt to external factors such as treatment or changes in the tumor microenvironment, the tumor biological space is elastic. Our ability to identify distinct groups of cancer patients with similar tumor biology who are most likely to respond to a specific therapy would have a significant impact on improving patient outcome. It is currently a challenge to identify a particular hallmark or a newly emerged convergent molecular network for a particular tumor. Thus, it is anticipated that the integration of multiple levels of data such as genomic mutations, somatic copy number aberration, gene expression, proteomics, and metabolomics, may help us grasp the tumor biological space occupied by each individual, leading to improved therapeutic intervention and outcome.

  19. Heterogeneity in kinesin function

    NARCIS (Netherlands)

    Reddy, Babu J N; Tripathy, Suvranta; Vershinin, Michael; Tanenbaum, Marvin E; Xu, Jing; Mattson-Hoss, Michelle; Arabi, Karim; Chapman, Dail; Doolin, Tory; Hyeon, Changbong; Gross, Steven P

    2017-01-01

    The kinesin family proteins are often studied as prototypical molecular motors; a deeper understanding of them can illuminate regulation of intracellular transport. It is typically assumed that they function identically. Here we find that this assumption of homogeneous function appears incorrect: