WorldWideScience

Sample records for cancer dynamic interface

  1. User Interface Design for Dynamic Geometry Software

    Science.gov (United States)

    Kortenkamp, Ulrich; Dohrmann, Christian

    2010-01-01

    In this article we describe long-standing user interface issues with Dynamic Geometry Software and common approaches to address them. We describe first prototypes of multi-touch-capable DGS. We also give some hints on the educational benefits of proper user interface design.

  2. Nonlinear Dynamics of a Diffusing Interface

    Science.gov (United States)

    Duval, Walter M. B.

    2001-01-01

    Excitation of two miscible-viscous liquids inside a bounded enclosure in a microgravity environment has shown the evolution of quasi-stationary waves of various modes for a range of parameters. We examine computationally the nonlinear dynamics of the system as the interface breakup and bifurcates to resonance structures typified by the Rayleigh-Taylor instability mechanism. Results show that when the mean steady field is much smaller than the amplitude of the sinusoidal excitation, the system behaves linearly, and growth of quasi-stationary waves occurs through the Kelvin-Helmholtz instability mechanism. However, as the amplitude of excitation increases, nonlinearity occurs through subharmonic bifurcation prior to broadband chaos.

  3. Proton dynamics in cancer.

    Science.gov (United States)

    Huber, Veronica; De Milito, Angelo; Harguindey, Salvador; Reshkin, Stephan J; Wahl, Miriam L; Rauch, Cyril; Chiesi, Antonio; Pouysségur, Jacques; Gatenby, Robert A; Rivoltini, Licia; Fais, Stefano

    2010-06-15

    Cancer remains a leading cause of death in the world today. Despite decades of research to identify novel therapeutic approaches, durable regressions of metastatic disease are still scanty and survival benefits often negligible. While the current strategy is mostly converging on target-therapies aimed at selectively affecting altered molecular pathways in tumor cells, evidences are in parallel pointing to cell metabolism as a potential Achilles' heel of cancer, to be disrupted for achieving therapeutic benefit. Critical differences in the metabolism of tumor versus normal cells, which include abnormal glycolysis, high lactic acid production, protons accumulation and reversed intra-extracellular pH gradients, make tumor site a hostile microenvironment where only cancer cells can proliferate and survive. Inhibiting these pathways by blocking proton pumps and transporters may deprive cancer cells of a key mechanism of detoxification and thus represent a novel strategy for a pleiotropic and multifaceted suppression of cancer cell growth.Research groups scattered all over the world have recently started to investigate various aspects of proton dynamics in cancer cells with quite encouraging preliminary results. The intent of unifying investigators involved in this research line led to the formation of the "International Society for Proton Dynamics in Cancer" (ISPDC) in January 2010. This is the manifesto of the newly formed society where both basic and clinical investigators are called to foster translational research and stimulate interdisciplinary collaboration for the development of more specific and less toxic therapeutic strategies based on proton dynamics in tumor cell biology.

  4. Proton dynamics in cancer

    Directory of Open Access Journals (Sweden)

    Pouysségur Jacques

    2010-06-01

    Full Text Available Abstract Cancer remains a leading cause of death in the world today. Despite decades of research to identify novel therapeutic approaches, durable regressions of metastatic disease are still scanty and survival benefits often negligible. While the current strategy is mostly converging on target-therapies aimed at selectively affecting altered molecular pathways in tumor cells, evidences are in parallel pointing to cell metabolism as a potential Achilles' heel of cancer, to be disrupted for achieving therapeutic benefit. Critical differences in the metabolism of tumor versus normal cells, which include abnormal glycolysis, high lactic acid production, protons accumulation and reversed intra-extracellular pH gradients, make tumor site a hostile microenvironment where only cancer cells can proliferate and survive. Inhibiting these pathways by blocking proton pumps and transporters may deprive cancer cells of a key mechanism of detoxification and thus represent a novel strategy for a pleiotropic and multifaceted suppression of cancer cell growth. Research groups scattered all over the world have recently started to investigate various aspects of proton dynamics in cancer cells with quite encouraging preliminary results. The intent of unifying investigators involved in this research line led to the formation of the "International Society for Proton Dynamics in Cancer" (ISPDC in January 2010. This is the manifesto of the newly formed society where both basic and clinical investigators are called to foster translational research and stimulate interdisciplinary collaboration for the development of more specific and less toxic therapeutic strategies based on proton dynamics in tumor cell biology.

  5. Coalescence dynamics of mobile and immobile fluid interfaces

    KAUST Repository

    Vakarelski, Ivan Uriev; Manica, Rogerio; Li, Erqiang; Basheva, Elka S; Chan, Derek Y. C.; Thoroddsen, Sigurdur T.

    2018-01-01

    Coalescence dynamics between deformable bubbles and droplets can be dramatically affected by the mobility of the interfaces with fully tangentially mobile bubble-liquid or droplet-liquid interfaces expected to accelerate the coalescence by orders

  6. The crustal dynamics intelligent user interface anthology

    Science.gov (United States)

    Short, Nicholas M., Jr.; Campbell, William J.; Roelofs, Larry H.; Wattawa, Scott L.

    1987-01-01

    The National Space Science Data Center (NSSDC) has initiated an Intelligent Data Management (IDM) research effort which has, as one of its components, the development of an Intelligent User Interface (IUI). The intent of the IUI is to develop a friendly and intelligent user interface service based on expert systems and natural language processing technologies. The purpose of such a service is to support the large number of potential scientific and engineering users that have need of space and land-related research and technical data, but have little or no experience in query languages or understanding of the information content or architecture of the databases of interest. This document presents the design concepts, development approach and evaluation of the performance of a prototype IUI system for the Crustal Dynamics Project Database, which was developed using a microcomputer-based expert system tool (M. 1), the natural language query processor THEMIS, and the graphics software system GSS. The IUI design is based on a multiple view representation of a database from both the user and database perspective, with intelligent processes to translate between the views.

  7. Dynamic analysis on magnetic fluid interface validated by physical laws

    Energy Technology Data Exchange (ETDEWEB)

    Mizuta, Yo, E-mail: yomizuta@eng.hokudai.ac.jp

    2017-06-01

    Numerical analyses of magnetic fluid especially for fast phenomena such as the transition among interface profiles require rigorous as well as efficient method under arbitrary interface profiles and applied magnetic field distributions. Preceded by the magnetic analysis for this purpose, the present research has attempted to investigate interface dynamic phenomena. As an example of these phenomena, this paper shows the wavenumber spectrum of the interface profile and the sum of interface stresses changing in time, since the change of the balance among the interface stresses causing the transition can be observed conveniently. As time advances, wavenumber components increase due to the nonlinear interaction of waves. It is further argued that such analyses should be validated by the law of conservation of energy, the relation between the interface energy density and the interface stress, and the magnetic laws. - Highlights: • Numerical analysis for dynamic interface phenomena of magnetic fluid is attempted. • This analysis intends fast processes during transition of interface profile. • Wavenumber spectra of interface elevation and sum of stresses are shown. • Under magnetic field close to transition, components increase drastically in time. • Validation rules by physical laws of energy and magnetic field are shown.

  8. Dynamics of solid nanoparticles near a liquid-liquid interface

    Science.gov (United States)

    Daher, Ali; Ammar, Amine; Hijazi, Abbas

    2018-05-01

    The liquid - liquid interface can be used as a suitable medium for generating some nanostructured films of metals, or inorganic materials such as semi conducting metals. This process can be controlled well if we study the dynamics of nanoparticles (NPs) at the liquid-liquid interface which is a new field of study, and is not understood well yet. The dynamics of NPs at liquid-liquid interfaces is investigated by solving the fluid-particle and particle-particle interactions. Our work is based on the Molecular Dynamics (MD) simulation in addition to Phase Field (PF) method. We modeled the liquid-liquid interface using the diffuse interface model, where the interface is considered to have a characteristic thickness. We have shown that the concentration gradient of one fluid in the other gives rise to a hydrodynamic force that drives the NPs to agglomerate at the interface. These obtained results may introduce new applications where certain interfaces can be considered to be suitable mediums for the synthesis of nanostructured materials. In addition, some liquid interfaces can play the role of effective filters for different species of biological NPs and solid state waste NPs, which will be very important in many industrial and biomedical domains.

  9. Frozen Dynamics and Insulation of Water at the Lipid Interface

    NARCIS (Netherlands)

    Bakulin, A.A.; Cringus, D.; Pshenichnikov, M.S.; Wiersma, D.A.; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

    2009-01-01

    2D IR correlation spectroscopy reveals extremely slow dynamics and splitting of the OH-stretching mode of water in anionic micelles. Water at the lipid interface behaves as if the molecules were isolated in a "frozen" environment.

  10. Dynamics of the YSZ-Pt Interface

    DEFF Research Database (Denmark)

    Bay, Lasse; Jacobsen, Torben

    1997-01-01

    Yttria stabilized zirconia (YSZ)-Pt point electrodes were examined by linear potential sweep, potential step and impedance measurements at 1000 degrees C in air. Inductive loops and hysteresis phenomena with long relaxation times were found. Atomic force microscopy showed changes of the interface...

  11. Coalescence dynamics of mobile and immobile fluid interfaces

    KAUST Repository

    Vakarelski, Ivan Uriev

    2018-01-12

    Coalescence dynamics between deformable bubbles and droplets can be dramatically affected by the mobility of the interfaces with fully tangentially mobile bubble-liquid or droplet-liquid interfaces expected to accelerate the coalescence by orders of magnitudes. However, there is a lack of systematic experimental investigations that quantify this effect. By using high speed camera imaging we examine the free rise and coalescence of small air-bubbles (100 to 1300 μm in diameter) with a liquid interface. A perfluorocarbon liquid, PP11 is used as a model liquid to investigate coalescence dynamics between fully-mobile and immobile deformable interfaces. The mobility of the bubble surface was determined by measuring the terminal rise velocity of small bubbles rising at Reynolds numbers, Re less than 0.1 and the mobility of free PP11 surface by measuring the deceleration kinetics of the small bubble toward the interface. Induction or film drainage times of a bubble at the mobile PP11-air surface were found to be more than two orders of magnitude shorter compared to the case of bubble and an immobile PP11-water interface. A theoretical model is used to illustrate the effect of hydrodynamics and interfacial mobility on the induction time or film drainage time. The results of this study are expected to stimulate the development of a comprehensive theoretical model for coalescence dynamics between two fully or partially mobile fluid interfaces.

  12. Oxide Interfaces: emergent structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Roy [Univ. of Michigan, Ann Arbor, MI (United States)

    2016-08-16

    This Final Report describes the scientific accomplishments that have been achieved with support from grant DE-FG02-06ER46273 during the period 6/1/2012– 5/31/2016. The overall goals of this program were focused on the behavior of epitaxial oxide heterostructures at atomic length scales (Ångstroms), and correspondingly short time-scales (fs -ns). The results contributed fundamentally to one of the currently most active frontiers in condensed matter physics research, namely to better understand the intricate relationship between charge, lattice, orbital and spin degrees of freedom that are exhibited by complex oxide heterostructures. The findings also contributed towards an important technological goal which was to achieve a better basic understanding of structural and electronic correlations so that the unusual properties of complex oxides can be exploited for energy-critical applications. Specific research directions included: probing the microscopic behavior of epitaxial interfaces and buried layers; novel materials structures that emerge from ionic and electronic reconfiguration at epitaxial interfaces; ultrahigh-resolution mapping of the atomic structure of heterointerfaces using synchrotron-based x-ray surface scattering, including direct methods of phase retrieval; using ultrafast lasers to study the effects of transient strain on coherent manipulation of multi-ferroic order parameters; and investigating structural ordering and relaxation processes in real-time.

  13. DYNAMICS OF POLYMERS AT INTERFACES; FINAL

    International Nuclear Information System (INIS)

    SMITH, G.S.; MAJEWSKI, J.

    1999-01-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This project addresses fundamental questions concerning the behavior of polymers at interfaces: (1) What processes control the formation of an adsorbed layer on a clean surface? (2) What processes control the displacement of preadsorbed polymers? (3) Can one accurately predict the structure of polymer layers? To answer these questions, using neutron reflectivity, we have studied adsorbed layers of the polymer poly(methyl methacrylate) (PMMA) onto a quartz substrate. The polymer density profiles were derived from the neutron reflectivity data. We have shown that dry films exhibit behavior predicted by mean-field theory in that the equilibrated layer thickness scales with the molecular weight of the polymer. Also, we find that the profiles of the polymers in solution qualitatively agree with those predicted by reflected random walk (RRW) theories, yet the profiles are not in quantitative agreement

  14. Self-organization in interface dynamics and urban development

    Directory of Open Access Journals (Sweden)

    Ehud Meron

    1999-01-01

    Full Text Available The view of the urban environment as an extended nonlinear system introduces new concepts, motivates new questions, and suggests new methodologies in the study of urban dynamics. A review of recent results on interface dynamics in nonequilibrium physical systems is presented, and possible implications on the urban environment are discussed. It is suggested that the growth modes of specific urban zones (e.g. residential, commercial, or industrial and the factors affecting them can be studied using mathematical models that capture two generic interface instabilities.

  15. Ecohydrological Interfaces as Dynamic Hotspots of Biogeochemical Cycling

    Science.gov (United States)

    Krause, Stefan; Lewandowski, Joerg; Hannah, David; McDonald, Karlie; Folegot, Silvia; Baranov, Victor

    2016-04-01

    . Our results furthermore indicate that to fully understand spatial patterns and temporal dynamics of ecohydrological interface functioning, including hotspots and hot moments, detailed knowledge of the impacts of biological behavior on the physic-chemical ecosystem conditions, and vice-versa, is required.

  16. Self-organization in interface dynamics and urban development

    OpenAIRE

    Meron, Ehud

    1999-01-01

    The view of the urban environment as an extended nonlinear system introduces new concepts, motivates new questions, and suggests new methodologies in the study of urban dynamics. A review of recent results on interface dynamics in nonequilibrium physical systems is presented, and possible implications on the urban environment are discussed. It is suggested that the growth modes of specific urban zones (e.g. residential, commercial, or industrial) and the factors affecting them can be studied ...

  17. Patterns and Interfaces in Dissipative Dynamics

    CERN Document Server

    Pismen, L.M

    2006-01-01

    Spontaneous pattern formation in nonlinear dissipative systems far from equilibrium is a paradigmatic case of emergent behaviour associated with complex systems. It is encountered in a great variety of settings, both in nature and technology, and has numerous applications ranging from nonlinear optics through solid and fluid mechanics, physical chemistry and chemical engineering to biology. Nature creates its variety of forms through spontaneous pattern formation and self-assembly, and this strategy is likely to be imitated by future biomorphic technologies. This book is a first-hand account by one of the leading players in this field, which gives in-depth descriptions of analytical methods elucidating the complex evolution of nonlinear dissipative systems, and brings the reader to the forefront of current research. The introductory chapter on the theory of dynamical systems is written with a view to applications of its powerful methods to spatial and spatio-temporal patterns. It is followed by two chapters t...

  18. Dynamic combinatorial chemistry at the phospholipid bilayer interface

    NARCIS (Netherlands)

    Mansfeld, Friederike M.; Au-Yeung, Ho Yu; Sanders, Jeremy K.M.; Otto, Sijbren

    2010-01-01

    Background: Molecular recognition at the environment provided by the phospholipid bilayer interface plays an important role in biology and is subject of intense investigation. Dynamic combinatorial chemistry is a powerful approach for exploring molecular recognition, but has thus far not been

  19. Ultrafast dynamics of electrons at interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McNeill, Jason Douglas [Univ. of California, Berkeley, CA (United States)

    1999-05-03

    Electronic states of a thin layer of material on a surface possess unique physical and chemical properties. Some of these properties arise from the reduced dimensionality of the thin layer with respect to the bulk or the properties of the electric field where two materials of differing dielectric constants meet at an interface. Other properties are related to the nature of the surface chemical bond. Here, the properties of excess electrons in thin layers of Xenon, Krypton, and alkali metals are investigated, and the bound state energies and effective masses of the excess electrons are determined using two-photon photoemission. For Xenon, the dependence of bound state energy, effective mass, and lifetime on layer thickness from one to nine layers is examined. Not all quantities were measured at each coverage. The two photon photoemission spectra of thin layers of Xenon on a Ag(111) substrate exhibit a number of sharp, well-defined peaks. The binding energy of the excess electronic states of Xenon layers exhibited a pronounced dependence on coverage. A discrete energy shift was observed for each additional atomic layer. At low coverage, a series of states resembling a Rydberg series is observed. This series is similar to the image state series observed on clean metal surfaces. Deviations from image state energies can be described in terms of the dielectric constant of the overlayer material and its effect on the image potential. For thicker layers of Xe (beyond the first few atomic layers), the coverage dependence of the features begins to resemble that of quantum well states. Quantum well states are related to bulk band states. However, the finite thickness of the layer restricts the perpendicular wavevector to a discrete set of values. Therefore, the spectrum of quantum well states contains a series of peaks which correspond to the various allowed values of the perpendicular wavevector. Analysis of the quantum well spectrum yields electronic band structure

  20. Optimized controllers for enhancing dynamic performance of PV interface system

    Directory of Open Access Journals (Sweden)

    Mahmoud A. Attia

    2018-05-01

    Full Text Available The dynamic performance of PV interface system can be improved by optimizing the gains of the Proportional–Integral (PI controller. In this work, gravitational search algorithm and harmony search algorithm are utilized to optimal tuning of PI controller gains. Performance comparison between the PV system with optimized PI gains utilizing different techniques are carried out. Finally, the dynamic behavior of the system is studied under hypothetical sudden variations in irradiance. The examination of the proposed techniques for optimal tuning of PI gains is conducted using MATLAB/SIMULINK software package. The main contribution of this work is investigating the dynamic performance of PV interfacing system with application of gravitational search algorithm and harmony search algorithm for optimal PI parameters tuning. Keywords: Photovoltaic power systems, Gravitational search algorithm, Harmony search algorithm, Genetic algorithm, Artificial intelligence

  1. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne; Eng, Peter; Blumberger, Jochen; Rosso, Kevin M.

    2017-02-08

    Metal oxide growth, dissolution, and redox reactivity depend on the structure and dynamics at the interface with aqueous solution. We present the most definitive analysis to date of the hydrated naturally abundant r-cut (11$\\bar{0}$2) termination of the iron oxide hematite (α-Fe2O3). In situ synchrotron X-ray scattering analysis reveals a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Large-scale hybrid-functional density functional theory-based molecular dynamics (DFT-MD) simulations show how this structure is dynamically stabilized by picosecond exchange between aquo groups and adsorbed water, even under nominally dry conditions. Surface pKa prediction based on bond valence analysis suggests that water exchange may influence the proton transfer reactions associated with acid/base reactivity at the interface. Our findings rectify inconsistencies between existing models and may be extended to resolving more complex electrochemical phenomena at metal oxide-water interfaces.

  2. Molecular dynamics simulations of liquid crystals at interfaces

    International Nuclear Information System (INIS)

    Shield, Mark

    2002-01-01

    Molecular dynamics simulations of an atomistic model of 4-n-octyl-4'-cyanobiphenyl (8CB) were performed for thin films of 8CB on solid substrates (a pseudopotential representation of the molecular topography of the (100) crystal surface of polyethylene (PE), a highly ordered atomistic model of a pseudo-crystalline PE surface and an atomistic model of a partially orientated film of PE), free standing thin films of 8CB and 8CB droplets in a hexagonal pit. The systems showed strong homeotropic anchoring at the free volume interface and planar anchoring at the solid interface whose strength was dependent upon the surface present. The free volume interface also demonstrated weak signs of smectic wetting of the bulk. Simulations of thin free standing films of liquid crystals showed the ordered nature of the liquid crystals at the two free volume interfaces can be adopted by the region of liquid crystal molecules between the homeotropic layer at each interface only if there is a certain number of liquid crystal molecules present. The perpendicular anchoring imposed by the free volume interface and the solid interface for the thin films on the solid substrates resulted in some evidence for the liquid crystal director undergoing a continual rotation at low temperatures and a definite discontinuous change at higher temperatures. The liquid crystal alignment imparted by these substrates was found to depend upon the topography of the surface and not the direction of the polymer chains in the substrate. The liquid crystal was found to order via an epitaxy-like mechanism. The perpendicular anchoring results in a drop in the order - disorder transition temperature for the molecules in the region between the homeotropic layer at the free volume interface and the planar layers at the solid interface. An increase in the size of this region does not alter the transition temperature. The shape of the liquid crystal molecules is dependent upon the degree of order and thus the nematic

  3. A web-based, dynamic metadata interface to MDSplus

    International Nuclear Information System (INIS)

    Gardner, Henry J.; Karia, Raju; Manduchi, Gabriele

    2008-01-01

    We introduce the concept of a Fusion Data Grid and discuss the management of metadata within such a Grid. We describe a prototype application which serves fusion data over the internet together with metadata information which can be flexibly created and modified over time. The application interfaces with the MDSplus data acquisition system and it has been designed to capture metadata which is generated by scientists from the post-processing of experimental data. The implementation of dynamic metadata tables using the Java programming language together with an object-relational mapping system, Hibernate, is described in the Appendix

  4. Structure and Dynamics of Interfaces: Drops and Films

    Science.gov (United States)

    Mann, J. Adin, Jr.; Mann, Elizabeth K.; Meyer, William V.; Neumann, A. Wilhelm; Tavana, Hossein

    2015-01-01

    We aim to acquire measurements of the structure and dynamics of certain liquid-fluid interfaces using an ensemble of techniques in collaboration: (1) Total internal reflection (TIR) Surface light scattering spectroscopy (SLSS), (2) Brewster angle microscopy (BAM), and (3) Drop-shape analysis. SLSS and BAM can be done on a shared interfacial footprint. Results using a 50-50 mixture of pentane-isohexane, which extends the range of NASA's Confined Vapor Bubble (CVB) experiment, yield surface tension results that differ from the expected Langmuir Fit. These results were confirmed using both the SLSS and drop-shape analysis approaches.

  5. Dynamic User Interfaces for Service Oriented Architectures in Healthcare.

    Science.gov (United States)

    Schweitzer, Marco; Hoerbst, Alexander

    2016-01-01

    Electronic Health Records (EHRs) play a crucial role in healthcare today. Considering a data-centric view, EHRs are very advanced as they provide and share healthcare data in a cross-institutional and patient-centered way adhering to high syntactic and semantic interoperability. However, the EHR functionalities available for the end users are rare and hence often limited to basic document query functions. Future EHR use necessitates the ability to let the users define their needed data according to a certain situation and how this data should be processed. Workflow and semantic modelling approaches as well as Web services provide means to fulfil such a goal. This thesis develops concepts for dynamic interfaces between EHR end users and a service oriented eHealth infrastructure, which allow the users to design their flexible EHR needs, modeled in a dynamic and formal way. These are used to discover, compose and execute the right Semantic Web services.

  6. Moving interface problems and applications in fluid dynamics

    CERN Document Server

    Khoo, Boo Cheong; Lin, Ping

    2008-01-01

    This volume is a collection of research papers presented at the program on Moving Interface Problems and Applications in Fluid Dynamics, which was held between January 8 and March 31, 2007 at the Institute for Mathematical Sciences (IMS) of the National University of Singapore. The topics discussed include modeling and simulations of biological flow coupled to deformable tissue/elastic structure, shock wave and bubble dynamics and various applications including biological treatments with experimental verification, multi-medium flow or multi-phase flow and various applications including cavitation/supercavitation, detonation problems, Newtonian and non-Newtonian fluid, and many other areas. Readers can benefit from some recent research results in these areas.

  7. Multiscale molecular dynamics using the matched interface and boundary method

    International Nuclear Information System (INIS)

    Geng Weihua; Wei, G.W.

    2011-01-01

    The Poisson-Boltzmann (PB) equation is an established multiscale model for electrostatic analysis of biomolecules and other dielectric systems. PB based molecular dynamics (MD) approach has a potential to tackle large biological systems. Obstacles that hinder the current development of PB based MD methods are concerns in accuracy, stability, efficiency and reliability. The presence of complex solvent-solute interface, geometric singularities and charge singularities leads to challenges in the numerical solution of the PB equation and electrostatic force evaluation in PB based MD methods. Recently, the matched interface and boundary (MIB) method has been utilized to develop the first second order accurate PB solver that is numerically stable in dealing with discontinuous dielectric coefficients, complex geometric singularities and singular source charges. The present work develops the PB based MD approach using the MIB method. New formulation of electrostatic forces is derived to allow the use of sharp molecular surfaces. Accurate reaction field forces are obtained by directly differentiating the electrostatic potential. Dielectric boundary forces are evaluated at the solvent-solute interface using an accurate Cartesian-grid surface integration method. The electrostatic forces located at reentrant surfaces are appropriately assigned to related atoms. Extensive numerical tests are carried out to validate the accuracy and stability of the present electrostatic force calculation. The new PB based MD method is implemented in conjunction with the AMBER package. MIB based MD simulations of biomolecules are demonstrated via a few example systems.

  8. MPLM On-Orbit Interface Dynamic Flexibility Modal Test

    Science.gov (United States)

    Bookout, Paul S.; Rodriguez, Pedro I.; Tinson, Ian; Fleming, Paolo

    2001-01-01

    Now that the International Space Station (ISS) is being constructed, payload developers have to not only verify the Shuttle-to-payload interface, but also the interfaces their payload will have with the ISS. The Multi Purpose Logistic Module (MPLM) being designed and built by Alenia Spazio in Torino, Italy is one such payload. The MPLM is the primary carrier for the ISS Payload Racks, Re-supply Stowage Racks, and the Resupply Stowage Platforms to re-supply the ISS with food, water, experiments, maintenance equipment and etc. During the development of the MPLM there was no requirement for verification of the on-orbit interfaces with the ISS. When this oversight was discovered, all the dynamic test stands had already been disassembled. A method was needed that would not require an extensive testing stand and could be completed in a short amount of time. The residual flexibility testing technique was chosen. The residual flexibility modal testing method consists of measuring the free-free natural frequencies and mode shapes along with the interface frequency response functions (FRF's). Analytically, the residual flexibility method has been investigated in detail by, MacNeal, Martinez, Carne, and Miller, and Rubin, but has not been implemented extensively for model correlation due to difficulties in data acquisition. In recent years improvement of data acquisition equipment has made possible the implementation of the residual flexibility method as in Admire, Tinker, and Ivey, and Klosterman and Lemon. The residual flexibility modal testing technique is applicable to a structure with distinct points (DOF) of contact with its environment, such as the MPLM-to-Station interface through the Common Berthing Mechanism (CBM). The CBM is bolted to a flange on the forward cone of the MPLM. During the fixed base test (to verify Shuttle interfaces) some data was gathered on the forward cone panels. Even though there was some data on the forward cones, an additional modal test was

  9. Charge Carrier Dynamics at Silver Nanocluster-Molecular Acceptor Interfaces

    KAUST Repository

    Almansaf, Abdulkhaleq

    2017-07-01

    A fundamental understanding of interfacial charge transfer at donor-acceptor interfaces is very crucial as it is considered among the most important dynamical processes for optimizing performance in many light harvesting systems, including photovoltaics and photo-catalysis. In general, the photo-generated singlet excitons in photoactive materials exhibit very short lifetimes because of their dipole-allowed spin radiative decay and short diffusion lengths. In contrast, the radiative decay of triplet excitons is dipole forbidden; therefore, their lifetimes are considerably longer. The discussion in this thesis primarily focuses on the relevant parameters that are involved in charge separation (CS), charge transfer (CT), intersystem crossing (ISC) rate, triplet state lifetime, and carrier recombination (CR) at silver nanocluster (NCs) molecular-acceptors interfaces. A combination of steady-state and femto- and nanosecond broadband transient absorption spectroscopies were used to investigate the charge carrier dynamics in various donor-acceptor systems. Additionally, this thesis was prolonged to investigate some important factors that influence the charge carrier dynamics in Ag29 silver NCs donor-acceptor systems, such as the metal doping and chemical structure of the nanocluster and molecular acceptors. Interestingly, clear correlations between the steady-state measurements and timeresolved spectroscopy results are found. In the first study, we have investigated the interfacial charge transfer dynamics in positively charged meso units of 5, 10, 15, 20-tetra (1- methyl-4-pyridino)-porphyrin tetra (p-toluene sulfonate) (TMPyP) and neutral charged 5, 10, 15, 20-tetra (4-pyridyl)-porphyrin (TPyP), with negatively charged undoped and gold (Au)- doped silver Ag29 NCs. Moreover, this study showed the impact of Au doping on the charge carrier dynamics of the system. In the second study, we have investigated the interfacial charge transfer dynamics in [Pt2 Ag23 Cl7 (PPh3

  10. Dynamic Stabilization of Metal Oxide–Water Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.; Eng, Peter J.; Blumberger, Jochen; Rosso, Kevin M.

    2017-02-08

    The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

  11. Exploring Dynamic User–Interface in Achieving Software Application ...

    African Journals Online (AJOL)

    PROF. O. E. OSUAGWU

    2013-09-01

    Sep 1, 2013 ... rudiments of user interface in application development may be a diffults task and time consuming, but there ... screen. Such interface is described as menu- driven. (3) Graphical user interface (GUI): user .... using green colour.

  12. Conformational dynamics of amyloid proteins at the aqueous interface

    Science.gov (United States)

    Armbruster, Matthew; Horst, Nathan; Aoki, Brendy; Malik, Saad; Soto, Patricia

    2013-03-01

    Amyloid proteins is a class of proteins that exhibit distinct monomeric and oligomeric conformational states hallmark of deleterious neurological diseases for which there are not yet cures. Our goal is to examine the extent of which the aqueous/membrane interface modulates the folding energy landscape of amyloid proteins. To this end, we probe the dynamic conformational ensemble of amyloids (monomer prion protein and Alzheimer's Ab protofilaments) interacting with model bilayers. We will present the results of our coarse grain molecular modeling study in terms of the existence of preferential binding spots of the amyloid to the bilayer and the response of the bilayer to the interaction with the amyloid. NSF Nebraska EPSCoR First Award

  13. Dynamic Model of Contact Interface between Stator and Rotor

    Directory of Open Access Journals (Sweden)

    ZengHui Zhao

    2013-01-01

    Full Text Available Based on the equivalent principle, a linear spring contact model was established for the friction layer between stator and rotor. Different contact conditions were described by a distance index δ. Detailed analysis of the nonlinear contact behavior especially the static and dynamic slipping was carried on using a space-time equation. A contact deflection angle was proposed to quantitatively express the influence of friction force on the output performance. A more precision simulation model was established based on the theoretical analysis, and influences of different preload pressures and elastic modulus Em of friction layer on output performance were analyzed. The results showed the simulation results had very good consistency with experimental results, and the model could well reflect the output characteristics of contact interface.

  14. Description of waste pretreatment and interfacing systems dynamic simulation model

    International Nuclear Information System (INIS)

    Garbrick, D.J.; Zimmerman, B.D.

    1995-05-01

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage

  15. Presentation of dynamically overlapping auditory messages in user interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Papp, III, Albert Louis [Univ. of California, Davis, CA (United States)

    1997-09-01

    This dissertation describes a methodology and example implementation for the dynamic regulation of temporally overlapping auditory messages in computer-user interfaces. The regulation mechanism exists to schedule numerous overlapping auditory messages in such a way that each individual message remains perceptually distinct from all others. The method is based on the research conducted in the area of auditory scene analysis. While numerous applications have been engineered to present the user with temporally overlapped auditory output, they have generally been designed without any structured method of controlling the perceptual aspects of the sound. The method of scheduling temporally overlapping sounds has been extended to function in an environment where numerous applications can present sound independently of each other. The Centralized Audio Presentation System is a global regulation mechanism that controls all audio output requests made from all currently running applications. The notion of multimodal objects is explored in this system as well. Each audio request that represents a particular message can include numerous auditory representations, such as musical motives and voice. The Presentation System scheduling algorithm selects the best representation according to the current global auditory system state, and presents it to the user within the request constraints of priority and maximum acceptable latency. The perceptual conflicts between temporally overlapping audio messages are examined in depth through the Computational Auditory Scene Synthesizer. At the heart of this system is a heuristic-based auditory scene synthesis scheduling method. Different schedules of overlapped sounds are evaluated and assigned penalty scores. High scores represent presentations that include perceptual conflicts between over-lapping sounds. Low scores indicate fewer and less serious conflicts. A user study was conducted to validate that the perceptual difficulties predicted by

  16. Molecular dynamic simulation of the atomic structure of aluminum solid–liquid interfaces

    International Nuclear Information System (INIS)

    Men, H; Fan, Z

    2014-01-01

    In this paper, molecular dynamic (MD) simulation was used to investigate the equilibrium atomic arrangement at aluminum solid–liquid (S/L) interfaces with {111}, {110} and {100} orientations. The simulation results reveal that the aluminum S/L interfaces are diffuse for all the orientations, and extend up to 7 atomic layers. Within the diffuse interfaces there exists substantial atomic ordering, which is manifested by atomic layering perpendicular to the interface and in-plane atomic ordering parallel to the interface. Atomic layering can be quantified by the atomic density profile (ρ(z)) while the in-plane atomic ordering can be described by the in-plane ordering parameter (S(z)). The detailed MD simulation suggests that atomic layering at the interface always occurs within 7 atomic layers independent of the interface orientation while the in-plane ordering is highly dependent on the interface orientations, with the {111} interface being less diffuse than the {100} and {110} interfaces. This study demonstrates clearly that the physical origin of the diffuse interface is atomic layering and in-plane atomic ordering at the S/L interfaces. It is suggested that the difference in atomic layering and in-plane ordering at the S/L interface with different orientations is responsible for the observed growth anisotropy. (papers)

  17. Dynamics of phospholipid monolayers on polarised liquid-liquid interfaces

    Czech Academy of Sciences Publication Activity Database

    Samec, Zdeněk; Trojánek, Antonín; Krtil, Petr

    2005-01-01

    Roč. 129, - (2005), s. 301-313 E-ISSN 1364-5498 R&D Projects: GA ČR(CZ) GA203/01/0946; GA MŠk(CZ) ME 502 Institutional research plan: CEZ:AV0Z40400503 Keywords : bar 1,2-dichloroethane interface * immisible electrolyte-solutions * air -water-interface Subject RIV: CG - Electrochemistry Impact factor: 3.811, year: 2004

  18. Microscopic dynamics of charge separation at the aqueous electrochemical interface.

    Science.gov (United States)

    Kattirtzi, John A; Limmer, David T; Willard, Adam P

    2017-12-19

    We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two different classes of ions: a simple alkali-halide pair, Na + I - , or classical ions, and the products of water autoionization, H 3 O + OH - , or water ions. We find that for both ion classes, the microscopic mechanism of charge separation, including water's collective role in the process, is conserved between the bulk liquid and the electrode interface. However, the thermodynamic and kinetic details of the process differ between these two environments in a way that depends on ion type. In the case of the classical ion pairs, a higher free-energy barrier to charge separation and a smaller flux over that barrier at the interface result in a rate of dissociation that is 40 times slower relative to the bulk. For water ions, a slightly higher free-energy barrier is offset by a higher flux over the barrier from longer lived hydrogen-bonding patterns at the interface, resulting in a rate of association that is similar both at and away from the interface. We find that these differences in rates and stabilities of charge separation are due to the altered ability of water to solvate and reorganize in the vicinity of the metal interface.

  19. Elastic properties of surfactant monolayers at liquid-liquid interfaces: A molecular dynamics study

    DEFF Research Database (Denmark)

    Laradji, Mohamed; Mouritsen, Ole G.

    2000-01-01

    Using a simple molecular model based on the Lennard-Jones potential, we systematically study the elastic properties of liquid-liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface, corres...

  20. Finite element simulation of dynamic wetting flows as an interface formation process

    KAUST Repository

    Sprittles, J.E.; Shikhmurzaev, Y.D.

    2013-01-01

    A mathematically challenging model of dynamic wetting as a process of interface formation has been, for the first time, fully incorporated into a numerical code based on the finite element method and applied, as a test case, to the problem

  1. The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

    KAUST Repository

    Lardhi, Sheikha F.

    2013-01-01

    detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk

  2. A sensitive fluorescent probe for the polar solvation dynamics at protein-surfactant interfaces.

    Science.gov (United States)

    Singh, Priya; Choudhury, Susobhan; Singha, Subhankar; Jun, Yongwoong; Chakraborty, Sandipan; Sengupta, Jhimli; Das, Ranjan; Ahn, Kyo-Han; Pal, Samir Kumar

    2017-05-17

    Relaxation dynamics at the surface of biologically important macromolecules is important taking into account their functionality in molecular recognition. Over the years it has been shown that the solvation dynamics of a fluorescent probe at biomolecular surfaces and interfaces account for the relaxation dynamics of polar residues and associated water molecules. However, the sensitivity of the dynamics depends largely on the localization and exposure of the probe. For noncovalent fluorescent probes, localization at the region of interest in addition to surface exposure is an added challenge compared to the covalently attached probes at the biological interfaces. Here we have used a synthesized donor-acceptor type dipolar fluorophore, 6-acetyl-(2-((4-hydroxycyclohexyl)(methyl)amino)naphthalene) (ACYMAN), for the investigation of the solvation dynamics of a model protein-surfactant interface. A significant structural rearrangement of a model histone protein (H1) upon interaction with anionic surfactant sodium dodecyl sulphate (SDS) as revealed from the circular dichroism (CD) studies is nicely corroborated in the solvation dynamics of the probe at the interface. The polarization gated fluorescence anisotropy of the probe compared to that at the SDS micellar surface clearly reveals the localization of the probe at the protein-surfactant interface. We have also compared the sensitivity of ACYMAN with other solvation probes including coumarin 500 (C500) and 4-(dicyanomethylene)-2-methyl-6-(p-dimethylamino-styryl)-4H-pyran (DCM). In comparison to ACYMAN, both C500 and DCM fail to probe the interfacial solvation dynamics of a model protein-surfactant interface. While C500 is found to be delocalized from the protein-surfactant interface, DCM becomes destabilized upon the formation of the interface (protein-surfactant complex). The timescales obtained from this novel probe have also been compared with other femtosecond resolved studies and molecular dynamics simulations.

  3. Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

    OpenAIRE

    Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel E. Resasco

    2013-01-01

    The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurati...

  4. Linear flow dynamics near a T/NT interface

    Science.gov (United States)

    Teixeira, Miguel; Silva, Carlos

    2011-11-01

    The characteristics of a suddenly-inserted T/NT interface separating a homogeneous and isotropic shear-free turbulence region from a non-turbulent flow region are investigated using rapid distortion theory (RDT), taking full account of viscous effects. Profiles of the velocity variances, TKE, viscous dissipation rate, turbulence length scales, and pressure statistics are derived, showing very good agreement with DNS. The normalized inviscid flow statistics at the T/NT interface do not depend on the form of the assumed TKE spectrum. In the non-turbulent region, where the flow is irrotational (except within a thin viscous boundary layer), the dissipation rate decays as z-6, where z is distance from the T/NT interface. The mean pressure exhibits a decrease towards the turbulence due to the associated velocity fluctuations, consistent with the generation of a mean entrainment velocity. The vorticity variance and dissipation rate display large maxima at the T/NT interface due to the existing inviscid discontinuities of the tangential velocity, and these maxima are quantitatively related to the thickness of the viscous boundary layer (VBL). At equilibrium, RDT suggests that the thickness of the T/NT interface scales on the Kolmogorov microscale. We acknowledge the financial support of FCT under Project PTDC/EME-MFE/099636/2008.

  5. The impact of interface bonding efficiency on high-burnup spent nuclear fuel dynamic performance

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Hao, E-mail: jiangh@ornl.gov; Wang, Jy-An John; Wang, Hong

    2016-12-01

    Highlights: • To investigate the impact of interfacial bonding efficiency at pellet-pellet and pellet-clad interfaces of high-burnup (HBU) spent nuclear fuel (SNF) on its dynamic performance. • Flexural rigidity, EI = M/κ, estimated from FEA results were benchmarked with SNF dynamic experimental results, and used to evaluate interface bonding efficiency. • Interface bonding efficiency can significantly dictate the SNF system rigidity and the associated dynamic performance. • With consideration of interface bonding efficiency and fuel cracking, HBU SNF fuel property was estimated with SNF static and dynamic experimental data. - Abstract: Finite element analysis (FEA) was used to investigate the impact of interfacial bonding efficiency at pellet-pellet and pellet-clad interfaces of high-burnup (HBU) spent nuclear fuel (SNF) on system dynamic performance. Bending moments M were applied to FEA model to evaluate the system responses. From bending curvature, κ, flexural rigidity EI can be estimated as EI = M/κ. The FEA simulation results were benchmarked with experimental results from cyclic integrated reversal bending fatigue test (CIRFT) of HBR fuel rods. The consequence of interface debonding between fuel pellets and cladding is a redistribution of the loads carried by the fuel pellets to the clad, which results in a reduction in composite rod system flexural rigidity. Therefore, the interface bonding efficiency at the pellet-pellet and pellet-clad interfaces can significantly dictate the SNF system dynamic performance. With the consideration of interface bonding efficiency, the HBU SNF fuel property was estimated with CIRFT test data.

  6. Dynamically tunable interface states in 1D graphene-embedded photonic crystal heterostructure

    Science.gov (United States)

    Huang, Zhao; Li, Shuaifeng; Liu, Xin; Zhao, Degang; Ye, Lei; Zhu, Xuefeng; Zang, Jianfeng

    2018-03-01

    Optical interface states exhibit promising applications in nonlinear photonics, low-threshold lasing, and surface-wave assisted sensing. However, the further application of interface states in configurable optics is hindered by their limited tunability. Here, we demonstrate a new approach to generate dynamically tunable and angle-resolved interface states using graphene-embedded photonic crystal (GPC) heterostructure device. By combining the GPC structure design with in situ electric doping of graphene, a continuously tunable interface state can be obtained and its tuning range is as wide as the full bandgap. Moreover, the exhibited tunable interface states offer a possibility to study the correspondence between space and time characteristics of light, which is beyond normal incident conditions. Our strategy provides a new way to design configurable devices with tunable optical states for various advanced optical applications such as beam splitter and dynamically tunable laser.

  7. Towards emotion modeling based on gaze dynamics in generic interfaces

    DEFF Research Database (Denmark)

    Vester-Christensen, Martin; Leimberg, Denis; Ersbøll, Bjarne Kjær

    2005-01-01

    Gaze detection can be a useful ingredient in generic human computer interfaces if current technical barriers are overcome. We discuss the feasibility of concurrent posture and eye-tracking in the context of single (low cost) camera imagery. The ingredients in the approach are posture and eye region...

  8. Ab initio study on the dynamics of furfural at the liquid-solid interfaces

    Science.gov (United States)

    Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

    2013-03-01

    Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

  9. General framework for adsorption processes on dynamic interfaces

    International Nuclear Information System (INIS)

    Schmuck, Markus; Kalliadasis, Serafim

    2016-01-01

    We propose a novel and general variational framework modelling particle adsorption mechanisms on evolving immiscible fluid interfaces. A by-product of our thermodynamic approach is that we systematically obtain analytic adsorption isotherms for given equilibrium interfacial geometries. We validate computationally our mathematical methodology by demonstrating the fundamental properties of decreasing interfacial free energies by increasing interfacial particle densities and of decreasing surface pressure with increasing surface area. (paper)

  10. Microscopic dynamics of charge separation at the aqueous electrochemical interface

    OpenAIRE

    Kattirtzi, John A.; Limmer, David T.; Willard, Adam P.

    2017-01-01

    We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two different classes of ions: a simple alkali-halide pair, Na$^+$I$^-$, or classical ions, and the products of water autoionization, H$_3$O$^+$OH$^-$, or water ions. We find that for both ion classes, the microscopic mechanism of charge separation, including water...

  11. Bacterial Signaling at the Intestinal Epithelial Interface in Inflammation and Cancer

    Directory of Open Access Journals (Sweden)

    Olivia I. Coleman

    2018-01-01

    Full Text Available The gastrointestinal (GI tract provides a compartmentalized interface with an enormous repertoire of immune and metabolic activities, where the multicellular structure of the mucosa has acquired mechanisms to sense luminal factors, such as nutrients, microbes, and a variety of host-derived and microbial metabolites. The GI tract is colonized by a complex ecosystem of microorganisms, which have developed a highly coevolved relationship with the host’s cellular and immune system. Intestinal epithelial pattern recognition receptors (PRRs substantially contribute to tissue homeostasis and immune surveillance. The role of bacteria-derived signals in intestinal epithelial homeostasis and repair has been addressed in mouse models deficient in PRRs and signaling adaptors. While critical for host physiology and the fortification of barrier function, the intestinal microbiota poses a considerable health challenge. Accumulating evidence indicates that dysbiosis is associated with the pathogenesis of numerous GI tract diseases, including inflammatory bowel diseases (IBD and colorectal cancer (CRC. Aberrant signal integration at the epithelial cell level contributes to such diseases. An increased understanding of bacterial-specific structure recognition and signaling mechanisms at the intestinal epithelial interface is of great importance in the translation to future treatment strategies. In this review, we summarize the growing understanding of the regulation and function of the intestinal epithelial barrier, and discuss microbial signaling in the dynamic host–microbe mutualism in both health and disease.

  12. Molecular dynamics simulations of surfactant and nanoparticle self-assembly at liquid-liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Luo Mingxiang; Dai, Lenore L [Department of Chemical Engineering, Texas Tech University, Lubbock, TX 79409 (United States)

    2007-09-19

    We have performed molecular dynamics (MD) simulations to investigate self-assembly at water-trichloroethylene (TCE) interfaces with the emphasis on systems containing modified hydrocarbon nanoparticles (1.2 nm in diameter) and sodium dodecyl sulfate (SDS) surfactants. The nanoparticles and surfactants were first distributed randomly in the water phase. The MD simulations have clearly shown the progress of migration and final equilibrium of the SDS molecules at the water-TCE interfaces with the nanoparticles either at or in the vicinity of the interfaces. One unique feature is the 'attachment' of surfactant molecules to the nanoparticle clusters in the water phase followed by the 'detachment' at the water-TCE interfaces. At low concentrations of surfactants, the surfactants and nanoparticles co-equilibrate at the interfaces. However, the surfactants, at high concentrations, competitively dominate the interfaces and deplete nanoparticles away from the interfaces. The interfacial properties, such as interfacial thickness and interfacial tension, are significantly influenced by the presence of the surfactants, but not the nanoparticles. The order of the surfactants at the interfaces increases with increasing surfactant concentration, but is independent of nanoparticle concentration. Finally, the simulation has shown that surfactants can aggregate along the water-TCE interfaces, with and without the presence of nanoparticles.

  13. Adhesion properties of Cu(111)/α-quartz (0001) interfaces: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Wenshan, E-mail: wenshan@mail.xjtu.edu.cn; Wu, Lianping; Shen, Shengping, E-mail: sshen@mail.xjtu.edu.cn

    2017-05-17

    The fundamental properties of Cu/SiO{sub 2} interface are worth studying because they impact the quality and performance of silicon-based microelectronics and related devices. Using the charge-optimized many-body (COMB) potential in this study, we present a molecular dynamics simulation study of the structural, adhesive and electronic properties of Cu(111)/α-quartz SiO{sub 2} (0001) interfaces with two different crystalline orientations and various terminations by double-oxygens (OO), single-oxygen(O) and silicon(Si). For the equilibrated interfaces, the largest adhesion energies correspond to the oxygen richest OO-terminated interface in which the oxidation level of Cu is highest due to the largest charge transfer across the interface. In particular, we also investigate the properties of a series of nonequilibrated OO-, O- and Si-terminated interfaces that are created from their equilibrated counterparts by introducing vacancies of different numbers and different types. It is found that the adhesion energies of interfaces mostly decrease upon vacancy introductions only except for Si vacancies added in the Si-terminated interface. For all nonequilibrated interfaces of different terminations, we found a linear correlation between adhesive energy and area average excess charge transfer in Cu.

  14. Molecular dynamics simulation of effects of twin interfaces on Cu/Ni multilayers

    International Nuclear Information System (INIS)

    Fu, Tao; Peng, Xianghe; Weng, Shayuan; Zhao, Yinbo; Gao, Fengshan; Deng, Lijun; Wang, Zhongchang

    2016-01-01

    We perform molecular dynamics simulation of the indentation on pure Cu and Ni films and Cu/Ni multilayered films with a cylindrical indenter, aimed to investigate the effects of the cubic-on-cubic interface and hetero-twin interface on their mechanical properties. We also investigate systematically the formation of twin boundary in the pure metals and the effects of the cubic-on-cubic and hetero-twin interface on mechanical properties of the multilayers. We find that the slip of the horizontal stacking fault can release the internal stress, resulting in insignificant strengthening. The change in the crystal orientation by horizontal movement of the atoms in a layer-by-layer manner is found to initiate the movement of twin boundary, and the hetero-twin interface is beneficial to the hardening of multilayers. Moreover, we also find that increasing number of hetero-twin interfaces can harden the Cu/Ni multilayers.

  15. Cancer metabolism and the dynamics of metastasis.

    Science.gov (United States)

    Dattoli, G; Guiot, C; Delsanto, P P; Ottaviani, P L; Pagnutti, S; Deisboeck, T S

    2009-02-07

    Cancer growth dynamics, commonly simulated with a Gompertzian model, is analyzed in the framework of a more recent and realistic model. In particular, we consider the setting of a tumor embedded in a host organ and investigate their interaction. We assume that, at least in some cases, tumor metastasis may be triggered by an 'energetic crisis', when the tumor exceeds the 'carrying capacity' of the host organ. As a consequence, dissemination of clusters of cancer cells is set in motion, with a statistical probability given by a Poisson distribution. The model, although still at a preclinical level, is fully quantitative and is applied, as an example, to the case of prostate cancer. The results confirm that, at least for the more aggressive cancers, metastasis starts very early during tumorigenesis and a quantitative link is found between the tumor's doubling time, its 'aggressiveness' and the metastatic potential.

  16. Coupled Fluid-Solid Interaction Under Shock Wave Loading: Part II - Dynamic Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tipton, David Gregory [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Christon, Mark Allen [CTO Offce, Dassault Systµemes SIMULIA, Providence, RI (United States); Ingber, Marc Stuart [Univ. of New Mexico, Albuquerque, NM (United States). Department of Mechanical Engineering

    2009-07-01

    This article is the second of two that consider the treatment of fluid-solid interaction problems where the solid experiences wave loading and large bulk Lagrangian displacements. In part-I, we presented the formulation for the edge-based unstructured-grid Euler solver in the context of a discontinuous- Galerkin framework with the extensions used to treat internal fluid-solid interfaces. A super-sampled L2 projection was used to construct level-set data from the Lagrangian interface, and a narrow-band approach was used to identify and construct appropriate ghost data and boundary conditions at the fluid-solid interface. A series of benchmark problems were used to verify the treatment of the fluid-solid interface conditions with a static interface position. In this paper, we consider the treatment of dynamic interfaces and the associated large bulk Lagrangian displacements of the solid.We present the coupled dynamic fluid-solid system, and develop an explicit, monolithic treatment of the fully-coupled system. The conditions associated with moving interfaces and their implementation are discussed. A comparison of moving vs. fixed reference frames is used to verify the dynamic interface treatment. Lastly, a series of two and and three-dimensional projectile and shock-body interaction calculations are presented. Ultimately, the use of the Lagrangian interface position and a super-sampled projection for fast level-set construction, the narrow-band extraction of ghost data, and monolithic explicit solution algorithm has proved to be a computationally efficient means for treating shock induced fluid-solid interaction problems.

  17. Decoding network dynamics in cancer

    DEFF Research Database (Denmark)

    Linding, Rune

    2014-01-01

    Biological systems are composed of highly dynamic and interconnected molecular networks that drive biological decision processes. The goal of network biology is to describe, quantify and predict the information flow and functional behaviour of living systems in a formal language and with an accur......Biological systems are composed of highly dynamic and interconnected molecular networks that drive biological decision processes. The goal of network biology is to describe, quantify and predict the information flow and functional behaviour of living systems in a formal language...... and with an accuracy that parallels our characterisation of other physical systems such as Jumbo-jets. Decades of targeted molecular and biological studies have led to numerous pathway models of developmental and disease related processes. However, so far no global models have been derived from pathways, capable...

  18. Physical interface dynamics alter how robotic exosuits augment human movement: implications for optimizing wearable assistive devices.

    Science.gov (United States)

    Yandell, Matthew B; Quinlivan, Brendan T; Popov, Dmitry; Walsh, Conor; Zelik, Karl E

    2017-05-18

    Wearable assistive devices have demonstrated the potential to improve mobility outcomes for individuals with disabilities, and to augment healthy human performance; however, these benefits depend on how effectively power is transmitted from the device to the human user. Quantifying and understanding this power transmission is challenging due to complex human-device interface dynamics that occur as biological tissues and physical interface materials deform and displace under load, absorbing and returning power. Here we introduce a new methodology for quickly estimating interface power dynamics during movement tasks using common motion capture and force measurements, and then apply this method to quantify how a soft robotic ankle exosuit interacts with and transfers power to the human body during walking. We partition exosuit end-effector power (i.e., power output from the device) into power that augments ankle plantarflexion (termed augmentation power) vs. power that goes into deformation and motion of interface materials and underlying soft tissues (termed interface power). We provide empirical evidence of how human-exosuit interfaces absorb and return energy, reshaping exosuit-to-human power flow and resulting in three key consequences: (i) During exosuit loading (as applied forces increased), about 55% of exosuit end-effector power was absorbed into the interfaces. (ii) However, during subsequent exosuit unloading (as applied forces decreased) most of the absorbed interface power was returned viscoelastically. Consequently, the majority (about 75%) of exosuit end-effector work over each stride contributed to augmenting ankle plantarflexion. (iii) Ankle augmentation power (and work) was delayed relative to exosuit end-effector power, due to these interface energy absorption and return dynamics. Our findings elucidate the complexities of human-exosuit interface dynamics during transmission of power from assistive devices to the human body, and provide insight into

  19. A Graphical User Interface for the Computational Fluid Dynamics Software OpenFOAM

    OpenAIRE

    Melbø, Henrik Kaald

    2014-01-01

    A graphical user interface for the computational fluid dynamics software OpenFOAM has been constructed. OpenFOAM is a open source and powerful numerical software, but has much to be wanted in the field of user friendliness. In this thesis the basic operation of OpenFOAM will be introduced and the thesis will emerge in a graphical user interface written in PyQt. The graphical user interface will make the use of OpenFOAM simpler, and hopefully make this powerful tool more available for the gene...

  20. Sequanix: a dynamic graphical interface for Snakemake workflows.

    Science.gov (United States)

    Desvillechabrol, Dimitri; Legendre, Rachel; Rioualen, Claire; Bouchier, Christiane; van Helden, Jacques; Kennedy, Sean; Cokelaer, Thomas

    2018-06-01

    We designed a PyQt graphical user interface-Sequanix-aimed at democratizing the use of Snakemake pipelines in the NGS space and beyond. By default, Sequanix includes Sequana NGS pipelines (Snakemake format) (http://sequana.readthedocs.io), and is also capable of loading any external Snakemake pipeline. New users can easily, visually, edit configuration files of expert-validated pipelines and can interactively execute these production-ready workflows. Sequanix will be useful to both Snakemake developers in exposing their pipelines and to a wide audience of users. Source on http://github.com/sequana/sequana, bio-containers on http://bioconda.github.io and Singularity hub (http://singularity-hub.org). dimitri.desvillechabrol@pasteur.fr or thomas.cokelaer@pasteur.fr. Supplementary data are available at Bioinformatics online.

  1. Dynamics modeling for parallel haptic interfaces with force sensing and control.

    Science.gov (United States)

    Bernstein, Nicholas; Lawrence, Dale; Pao, Lucy

    2013-01-01

    Closed-loop force control can be used on haptic interfaces (HIs) to mitigate the effects of mechanism dynamics. A single multidimensional force-torque sensor is often employed to measure the interaction force between the haptic device and the user's hand. The parallel haptic interface at the University of Colorado (CU) instead employs smaller 1D force sensors oriented along each of the five actuating rods to build up a 5D force vector. This paper shows that a particular manipulandum/hand partition in the system dynamics is induced by the placement and type of force sensing, and discusses the implications on force and impedance control for parallel haptic interfaces. The details of a "squaring down" process are also discussed, showing how to obtain reduced degree-of-freedom models from the general six degree-of-freedom dynamics formulation.

  2. Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations.

    Science.gov (United States)

    Yokota, Yasuyuki; Miyamoto, Hiroo; Imanishi, Akihito; Takeya, Jun; Inagaki, Kouji; Morikawa, Yoshitada; Fukui, Ken-Ichi

    2018-05-09

    Electric double-layer transistors based on ionic liquid/organic semiconductor interfaces have been extensively studied during the past decade because of their high carrier densities at low operation voltages. Microscopic structures and the dynamics of ionic liquids likely determine the device performance; however, knowledge of these is limited by a lack of appropriate experimental tools. In this study, we investigated ionic liquid/organic semiconductor interfaces using molecular dynamics to reveal the microscopic properties of ionic liquids. The organic semiconductors include pentacene, rubrene, fullerene, and 7,7,8,8-tetracyanoquinodimethane (TCNQ). While ionic liquids close to the substrate always form the specific layered structures, the surface properties of organic semiconductors drastically alter the ionic dynamics. Ionic liquids at the fullerene interface behave as a two-dimensional ionic crystal because of the energy gain derived from the favorable electrostatic interaction on the corrugated periodic substrate.

  3. Interface boundary conditions for dynamic magnetization and spin wave dynamics in a ferromagnetic layer with the interface Dzyaloshinskii-Moriya interaction

    Energy Technology Data Exchange (ETDEWEB)

    Kostylev, M. [School of Physics, M013, University of Western Australia, Crawley, Perth 6009, Western Australia (Australia)

    2014-06-21

    In this work, we derive the interface exchange boundary conditions for the classical linear dynamics of magnetization in ferromagnetic layers with the interface Dzyaloshinskii-Moriya interaction (IDMI). We show that IDMI leads to pinning of dynamic magnetization at the interface. An unusual peculiarity of the IDMI-based pinning is that its scales as the spin-wave wave number. We incorporate these boundary conditions into an existing numerical model for the dynamics of the Damon-Eshbach spin wave in ferromagnetic films. IDMI affects the dispersion and the frequency non-reciprocity of the travelling Damon-Eshbach spin wave. For a broad range of film thicknesses L and wave numbers, the results of the numerical simulations of the spin wave dispersion are in a good agreement with a simple analytical expression, which shows that the contribution of IDMI to the dispersion scales as 1/L, similarly to the effect of other types of interfacial anisotropy. Suggestions to experimentalists how to detect the presence of IDMI in a spin wave experiment are given.

  4. A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Barbante, Paolo [Dipartimento di Matematica, Politecnico di Milano - Piazza Leonardo da Vinci 32 - 20133 Milano (Italy); Frezzotti, Aldo; Gibelli, Livio [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano - Via La Masa 34 - 20156 Milano (Italy)

    2014-12-09

    The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

  5. Molecular theory of mass transfer kinetics and dynamics at gas-water interface

    International Nuclear Information System (INIS)

    Morita, Akihiro; Garrett, Bruce C

    2008-01-01

    The mass transfer mechanism across gas-water interface is studied with molecular dynamics (MD) simulation. The MD results provide a robust and qualitatively consistent picture to previous studies about microscopic aspects of mass transfer, including interface structure, free energy profiles for the uptake, scattering dynamics and energy relaxation of impinging molecules. These MD results are quantitatively compared with experimental uptake measurements, and we find that the apparent inconsistency between MD and experiment could be partly resolved by precise decomposition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive multi-scale description of interfacial mass transfer are summarized.

  6. PREFACE: Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

    Science.gov (United States)

    Gaigeot, Marie-Pierre; Sulpizi, Marialore

    2012-03-01

    Liquid-solid interfaces play an important role in a number of phenomena encountered in biological, chemical and physical processes. Surface-induced changes of the material properties are not only important for the solid support but also for the liquid itself. In particular, it is now well established that water at the interface is substantially different from bulk water, even in the proximity of apparently inert surfaces such as a simple metal. The complex chemistry at liquid-solid interfaces is typically fundamental to heterogeneous catalysis and electrochemistry, and has become especially topical in connection with the search for new materials for energy production. A quite remarkable example is the development of cheap yet efficient solar cells, whose basic components are dye molecules grafted to the surface of an oxide material and in contact with an electrolytic solution. In life science, the most important liquid-solid interfaces are the water-cell-membrane interfaces. Phenomena occurring at the surface of phospholipid bilayers control the docking of proteins, the transmission of signals as well as transport of molecules in and out of the cell. Recently the development of bio-compatible materials has lead to research on the interface between bio-compatible material and lipid/proteins in aqueous solution. Gaining a microscopic insight into the processes occurring at liquid-solid interfaces is therefore fundamental to a wide range of disciplines. This special section collects some contributions to the CECAM Workshop 'Liquid/Solid interfaces: Structure and Dynamics from Spectroscopy and Simulations' which took place in Lausanne, Switzerland in June 2011. Our main aim was to bring together knowledge and expertise from different communities in order to advance our microscopic understanding of the structure and dynamics of liquids at interfaces. In particular, one of our ambitions was to foster discussion between the experimental and theoretical

  7. Interface tracking computations of bubble dynamics in nucleate flow boiling

    International Nuclear Information System (INIS)

    Giustini, G.

    2015-01-01

    The boiling process is of utter importance for the design and operation of water-cooled nuclear reactors. Despite continuous effort over the past decades, a fully mechanistic model of boiling in the presence of a solid surface has not yet been achieved. Uncertainties exist at fundamental level, since the microscopic phenomena governing nucleate boiling are still not understood, and as regards 'component scale' modelling, which relies heavily on empirical representations of wall boiling. Accurate models of these phenomena at sub-milli-metric scale are capable of elucidating the various processes and to produce quantitative data needed for up-scaling. Within this context, Direct Numerical Simulation (DNS) represents a powerful tool for CFD analysis of boiling flows. In this contribution, DNS coupled with an Interface Tracking method (Y. Sato, B. Niceno, Journal of Computational Physics, Volume 249, 15 September 2013, Pages 127-161) are used to analyse the hydrodynamics and heat transfer associated with heat diffusion controlled bubble growth at a solid substrate during nucleate flow boiling. The growth of successive bubbles from a single nucleation site is simulated with a computational model that includes heat conduction in the solid substrate and evaporation from the liquid film (micro-layer) present beneath the bubble. Bubble evolution is investigated and the additional (with respect to single phase convection) heat transfer mechanisms due to the ebullition cycle are quantified. The simulations show that latent heat exchange due to evaporation in the micro-layer and sensible heat exchange during the waiting time after bubble departure are the main heat transfer mechanisms. It is found that the presence of an imposed flow normal to the bubble rising path determines a complex velocity and temperature distribution near the nucleation site. This conditions can result in bubble sliding, and influence bubble shape, departure diameter and departure frequency

  8. Determining gastric cancer resectability by dynamic MDCT

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Zilai; Zhang, Huan; Du, Lianjun; Ding, Bei; Song, Qi; Ling, Huawei; Huang, Baisong; Chen, Kemin [Jiaotong University, Department of Radiology, Shanghai (China); Yan, Chao [Jiaotong University, Department of Surgery, Shanghai (China)

    2010-03-15

    Multi-detector row CT (MDCT) has been widely used to detect primary lesions and to evaluate TNM staging. In this study we evaluated the accuracy of dynamic MDCT in the preoperative determination of the resectability of gastric cancer. MDCT was used to image 350 cases of gastric cancer diagnosed by biopsy before surgery. MDCT findings regarding TNM staging and resectability were correlated with surgical and pathological findings. The accuracy of MDCT for staging gastric cancer was high, especially for tumour stage T1 (94.3%), lymph node stage N2 (87.3%), and for predicting distant metastases (>96.6%). When resectability was considered to be the outcome, the total accuracy of MDCT was 87.4%, sensitivity was 89.7% and specificity was 76.7%. Results showed high sensitivity for identifying peritoneal seeding (90.0%) and for predicting liver metastasis (80.0%). Dynamic enhanced MDCT is useful for TNM staging of gastric cancers and for predicting tumour respectability preoperatively. (orig.)

  9. Determining gastric cancer resectability by dynamic MDCT

    International Nuclear Information System (INIS)

    Pan, Zilai; Zhang, Huan; Du, Lianjun; Ding, Bei; Song, Qi; Ling, Huawei; Huang, Baisong; Chen, Kemin; Yan, Chao

    2010-01-01

    Multi-detector row CT (MDCT) has been widely used to detect primary lesions and to evaluate TNM staging. In this study we evaluated the accuracy of dynamic MDCT in the preoperative determination of the resectability of gastric cancer. MDCT was used to image 350 cases of gastric cancer diagnosed by biopsy before surgery. MDCT findings regarding TNM staging and resectability were correlated with surgical and pathological findings. The accuracy of MDCT for staging gastric cancer was high, especially for tumour stage T1 (94.3%), lymph node stage N2 (87.3%), and for predicting distant metastases (>96.6%). When resectability was considered to be the outcome, the total accuracy of MDCT was 87.4%, sensitivity was 89.7% and specificity was 76.7%. Results showed high sensitivity for identifying peritoneal seeding (90.0%) and for predicting liver metastasis (80.0%). Dynamic enhanced MDCT is useful for TNM staging of gastric cancers and for predicting tumour respectability preoperatively. (orig.)

  10. Orientation and conformation of a lipase at an interface studied by molecular dynamics simulations

    DEFF Research Database (Denmark)

    Jensen, Morten Østergaard; Jensen, T.R.; Kjær, Kristian

    2002-01-01

    Electron density profiles calculated from molecular dynamics trajectories are used to deduce the orientation and conformation of Thermomyces lanuginosa lipase and a mutant adsorbed at an air-water interface. It is demonstrated that the profiles display distinct fine structures, which uniquely...... characterize enzyme orientation and conformation. The density profiles are, on the nanosecond timescale, determined by the average enzyme conformation. We outline a Computational scheme that from a single molecular dynamics trajectory allows for extraction of electron density profiles referring to different...

  11. Passive scalar dynamics near the turbulent/nonturbulent interface in a jet

    Science.gov (United States)

    Taveira, Rodrigo R.; da Silva, Carlos

    2011-11-01

    The present work uses several direct numerical simulations (DNS) of turbulent planar jets at Reynolds number ranging from Reλ = 120 to Reλ = 160 and Schmidt numbers raging from Sc = 0 . 7 to 7.0 to analyze the nature and properties of the ``scalar interface'' and to investigate the dynamics of turbulent mixing of a passive scalar. Specifically, we employ conditional statistics in relation to the distance from the T/NT interface in order to eliminate the intermittency that affects common turbulence statistics close to the jet edge. The physical mechanisms behind scalar mixing near the T/NT interfaces and their associated turbulent scales and topology are investigated. A sharp scalar interface exists separating the Turbulent and the irrotational flow regions. The thickness of this scalar interface δθ is also of the order of the Taylor micro-scale, λ. However, the thickness of the scalar gradient variance I (where Gj = ∂ θ / ∂xj) is much smaller. Very intense scalar gradient sheet structures along regions of intense strain, in particular at the T/NT interface. The scalar gradient transport equation is analyzed in order to further investigate the physical mechanism of scalar turbulent mixing at the jet edge. Almost all mixing takes place in a confined region close to the interface, beyond which they become reduced to an almost in perfect - balance between production and dissipation of scalar variance.

  12. Rich Interfaces for Dependability: Compositional Methods for Dynamic Fault Trees and Arcade models

    NARCIS (Netherlands)

    Boudali, H.; Crouzen, Pepijn; Haverkort, Boudewijn R.H.M.; Kuntz, G.W.M.; Stoelinga, Mariëlle Ida Antoinette

    This paper discusses two behavioural interfaces for reliability analysis: dynamic fault trees, which model the system reliability in terms of the reliability of its components and Arcade, which models the system reliability at an architectural level. For both formalisms, the reliability is analyzed

  13. Real Time Dynamics of Laser Activated Interface Processes at the Molecular Scale

    Energy Technology Data Exchange (ETDEWEB)

    Eric Borguet

    2007-12-30

    Nanotechnology is one of the most interesting and challenging frontiers of science and technology. We are motivated by the belief that progress will come from improved understanding and control of structure, dynamics and reactivity at interfaces. First, we provide a summary of our projects and key findings. The following pages provide a more detailed account.

  14. Interface between computational fluid dynamics (CFD) and plant analysis computer codes

    International Nuclear Information System (INIS)

    Coffield, R.D.; Dunckhorst, F.F.; Tomlinson, E.T.; Welch, J.W.

    1993-01-01

    Computational fluid dynamics (CFD) can provide valuable input to the development of advanced plant analysis computer codes. The types of interfacing discussed in this paper will directly contribute to modeling and accuracy improvements throughout the plant system and should result in significant reduction of design conservatisms that have been applied to such analyses in the past

  15. Investigation of interface boundary occurring during cold gas-dynamic spraying of metallic particles

    CERN Document Server

    Bolesta, A V; Sharafutdinov, M R; Tolochko, B P

    2001-01-01

    An interface boundary occurring during cold gas dynamic spraying of aluminum particles on a nickel substrate has been studied by the method of X-ray grazing diffraction. Presence of boundary phase of the intermetallic compound Ni sub 3 Al was found.

  16. Interface-mediation of lipid bilayer organization and dynamics.

    Science.gov (United States)

    Mize, Hannah E; Blanchard, G J

    2016-06-22

    We report on the morphology and dynamics of planar supported lipid bilayer structures as a function of pH and ionic strength of the aqueous overlayer. Supported lipid bilayers composed of three components (phosphocholine, sphingomyelin and cholesterol) are known to exhibit phase segregation, with the characteristic domain sizes dependent on the amount and identity of each constituent, and the composition of the aqueous overlayer in contact with the bilayer. We report on fluorescence anisotropy decay imaging measurements of a rhodamine chromophore tethered to the headgroup of a phosphoethanolamine, where anisotropy decay images were acquired as a function of solution overlayer pH and ionic strength. The data reveal a two-component anisotropy decay under all conditions, with the faster time constant being largely independent of pH and ionic strength and the slower component depending on pH and ionic strength in different manners. For liposomes of the same composition, a single exponential anisotropy decay was seen. We interpret this difference in terms of bilayer curvature and support surface-bilayer interactions, and the pH and ionic strength dependencies in terms of ionic screening and protonation in the bilayer headgroup region.

  17. Easy GROMACS: A Graphical User Interface for GROMACS Molecular Dynamics Simulation Package

    Science.gov (United States)

    Dizkirici, Ayten; Tekpinar, Mustafa

    2015-03-01

    GROMACS is a widely used molecular dynamics simulation package. Since it is a command driven program, it is difficult to use this program for molecular biologists, biochemists, new graduate students and undergraduate researchers who are interested in molecular dynamics simulations. To alleviate the problem for those researchers, we wrote a graphical user interface that simplifies protein preparation for a classical molecular dynamics simulation. Our program can work with various GROMACS versions and it can perform essential analyses of GROMACS trajectories as well as protein preparation. We named our open source program `Easy GROMACS'. Easy GROMACS can give researchers more time for scientific research instead of dealing with technical intricacies.

  18. Dynamic helical CT mammography of breast cancer

    International Nuclear Information System (INIS)

    Yamamoto, Akira; Fukushima, Hitoshi; Okamura, Ryuji; Nakamura, Yoshiaki; Morimoto, Taisuke; Urata, Yoji; Mukaihara, Sumio; Hayakawa, Katsumi

    2006-01-01

    The purpose of this study was to determine whether dynamic helical computed tomography (CT)-mammography could assist in selecting the most appropriate surgical method in women with breast cancer. Preoperative contrast-enhanced helical CT scanning of the breast was performed on 133 female patients with suspicion of breast cancer at the same time as clinical, mammographic, and/or ultrasonographic examinations. The patients were scanned in the prone position with a specially designed CT-compatible device. A helical scan was made with rapid intravenous bolus injection (3 ml/s) of 100 ml of iodine contrast material. Three-dimensional maximum intensity projection (MIP) images were reconstructed, and CT findings were correlated with surgical and histopathological findings. Histopathological analysis revealed 84 malignant lesions and seven benign lesions. The sensitivity, specificity, and accuracy levels of the CT scanning were 94.6%, 58.6%, and 78.9%. Helical scanning alone revealed additional contralateral carcinomas in three of four patients and additional ipsilateral carcinomas in three of five patients. However, the technique gave false-positive readings in 24 patients. The preoperative CT-mammogram altered the surgical method in six patients. Dynamic helical CT-mammography in the prone position may be one of the choices of adjunct imaging in patients with suspected breast cancer scheduled for surgery. (author)

  19. Molecular dynamics studies of fluid/oil interfaces for improved oil recovery processes.

    Science.gov (United States)

    de Lara, Lucas S; Michelon, Mateus F; Miranda, Caetano R

    2012-12-20

    In our paper, we study the interface wettability, diffusivity, and molecular orientation between crude oil and different fluids for applications in improved oil recovery (IOR) processes through atomistic molecular dynamics (MD). The salt concentration, temperature, and pressure effects on the physical chemistry properties of different interfaces between IOR agents [brine (H(2)O + % NaCl), CO(2), N(2), and CH(4)] and crude oil have been determined. From the interfacial density profiles, an accumulation of aromatic molecules near the interface has been observed. In the case of brine interfaced with crude oil, our calculations indicate an increase in the interfacial tension with increasing pressure and salt concentration, which favors oil displacement. On the other hand, with the other fluids studied (CO(2), N(2), and CH(4)), the interfacial tension decreases with increasing pressure and temperature. With interfacial tension reduction, an increase in fluid diffusivity in the oil phase is observed. We also studied the molecular orientation properties of the hydrocarbon and fluids molecules in the interface region. We perceived that the molecular orientation could be affected by changes in the interfacial tension and diffusivity of the molecules in the interface region with the increased pressure and temperature: pressure (increasing) → interfacial tension (decreasing) → diffusion (increasing) → molecular ordering. From a molecular point of view, the combination of low interfacial tension and high diffusion of molecules in the oil phase gives the CO(2) molecules unique properties as an IOR fluid compared with other fluids studied here.

  20. Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations.

    Science.gov (United States)

    Geysermans, P; Elyeznasni, N; Russier, V

    2005-11-22

    We present a study of the structure in the interface between two immiscible liquids by density-functional theory and molecular-dynamics calculations. The liquids are modeled by Lennard-Jones potentials, which achieve immiscibility by suppressing the attractive interaction between unlike particles. The density profiles of the liquids display oscillations only in a limited part of the simple liquid-phase diagram (rho,T). When approaching the liquid-vapor coexistence, a significant depletion appears while the layering behavior of the density profile vanishes. By analogy with the liquid-vapor interface and the analysis of the adsorption this behavior is suggested to be strongly related to the drying transition.

  1. Ledge-flow-controlled catalyst interface dynamics during Si nanowire growth

    DEFF Research Database (Denmark)

    Hofmann, S; Sharma, R; Wirth, CT

    2008-01-01

    understanding of the role of commonly used catalysts and specifically of their interface dynamics1, 2. Although catalytic chemical vapour deposition of nanowires below the eutectic temperature has been demonstrated in many semiconductor–catalyst systems3, 4, 5, 6, growth from solid catalysts is still disputed...... as a comparative benchmark. The dominant coherent Pd silicide/Si growth interface subsequently advances by lateral propagation of ledges, driven by catalytic dissociation of disilane and coupled Pd and Si diffusion. Our results establish an atomistic framework for nanowire assembly from solid catalysts, relevant...

  2. A simple interface to computational fluid dynamics programs for building environment simulations

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, III, C R; Chen, Q [Massachusetts Institute of Technology, Cambridge, MA (United States)

    2000-07-01

    It is becoming a popular practice for architects and HVAC engineers to simulate airflow in and around buildings by computational fluid dynamics (CFD) methods in order to predict indoor and outdoor environment. However, many CFD programs are crippled by a historically poor and inefficient user interface system, particularly for users with little training in numerical simulation. This investigation endeavors to create a simplified CFD interface (SCI) that allows architects and buildings engineers to use CFD without excessive training. The SCI can be easily integrated into new CFD programs. (author)

  3. Dynamic nuclear polarization of membrane proteins: covalently bound spin-labels at protein–protein interfaces

    International Nuclear Information System (INIS)

    Wylie, Benjamin J.; Dzikovski, Boris G.; Pawsey, Shane; Caporini, Marc; Rosay, Melanie; Freed, Jack H.; McDermott, Ann E.

    2015-01-01

    We demonstrate that dynamic nuclear polarization of membrane proteins in lipid bilayers may be achieved using a novel polarizing agent: pairs of spin labels covalently bound to a protein of interest interacting at an intermolecular interaction surface. For gramicidin A, nitroxide tags attached to the N-terminal intermolecular interface region become proximal only when bimolecular channels forms in the membrane. We obtained signal enhancements of sixfold for the dimeric protein. The enhancement effect was comparable to that of a doubly tagged sample of gramicidin C, with intramolecular spin pairs. This approach could be a powerful and selective means for signal enhancement in membrane proteins, and for recognizing intermolecular interfaces

  4. Non-equilibrium dynamics due to moving deflagration front at RDX/HTPB interface

    Science.gov (United States)

    Chaudhuri, Santanu; Joshi, Kaushik; Lacevic, Naida

    Reactive dissipative particle dynamics (DPD-RX), a promising tool in characterizing the sensitivity and performance of heterogeneous solid propellants like polymer bonded explosives (PSXs), requires further testing for non-equilibrium dynamics. It is important to understand detailed atomistic chemistry for developing coarse grain reactive models needed for the DPD-RX. In order to obtain insights into combustion chemistry of RDX/HTPB binder, we used reactive molecular dynamics (RMD) to obtain energy up-pumping and reaction mechanisms at RDX/HTPB interface when exposed to a self-sustaining deflagration front. Hot spots are ignited near and away from the heterogeneous interface using the thermal pulse. The results show that the hot spot near interface significantly delays the transition from ignition to deflagration. We will present the mechanical response and the combustion chemistry of HTPB when the propagating deflagration front hits the polymer binder. We will discuss our efforts to incorporate this RMD based chemistry into the DPD-RX which will enable us to perform such non-equilibrium dynamics simulations on large-length scale with microstructural heterogeneities. Funding from DTRA Grant Number HDTRA1-15-1-0034 is acknowledged.

  5. Characterizing the inorganic/organic interface in cancer bone metastasis

    Science.gov (United States)

    Wu, Fei

    Bone metastasis frequently occurs in patients with advanced breast cancer and remains a major source of mortality. At the molecular level, bone is a nanocomposite composed of inorganic bone mineral deposited within an organic extracellular matrix (ECM). Although the exact mechanisms of bone metastasis remain unclear, the nanoscale materials properties of bone mineral have been implicated in this process. Bone apatite is closely related to synthetic hydroxyapatite (HAP, Ca10(PO4)6(OH)2) in terms of structural and mechanical properties. Additionally, although the primary protein content of bone is collagen I, the glycoprotein fibronectin (Fn) is essential in maintaining the overall integrity of the bone matrix. Importantly, in vivo, neither breast cancer cells nor normal bone cells interact directly with the bone mineral but rather with the protein film adsorbed onto the mineral surface. Therefore, we hypothesized that breast cancer cell functions were regulated by differential fibronectin adsorption onto hydroxyapatite, which led to pathological remodeling of the bone matrix and sustained bone metastasis. Three model systems containing HAP and Fn were developed for this thesis. In model system I, a library of synthetic HAP nanoparticles were utilized to investigate the effect of mineral size, shape, and crystallinity on Fn conformation, using Forster resonance energy transfer (FRET) spectroscopy. In model system II, Fn-functionalized large geologic HAP crystals were used instead of HAP nanoparticles to avoid cellular uptake when investigating subsequent cell functions. Overall our FRET analysis (models I and II) revealed that Fn conformation depended on size, surface chemistry, and roughness of underlying HAP. When breast cancer cells were seeded on the Fn-coated HAP crystal facets (model II), our data indicated high secretion levels of proangiogenic and proinflammatory factors associated with the presence of unfolded Fn conformations, likely caused by differential

  6. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  7. Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures

    International Nuclear Information System (INIS)

    Lutsko, J.F.; Wolf, D.; Yip, S.; Phillpot, S.R.; Nguyen, T.

    1988-01-01

    A new method for the molecular-dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinello-Rahman (constant-stress) scheme, modified for the application to inhomogeneous systems. Since our computational cell contains only one interface with two-dimensional (2D) periodic border conditions, we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3D periodic borders are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain-boundary migration and ''premelting'' are discussed

  8. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  9. The Silica-Water Interface from the Analysis of Molecular Dynamic Simulations

    KAUST Repository

    Lardhi, Sheikha F.

    2013-05-01

    Surface chemistry is an emerging field that can give detailed insight about the elec- tronic properties and the interaction of complex material surfaces with their neigh- bors. This is for both solid-solid and solid-liquid interfaces. Among the latter class, the silica-water interface plays a major role in nature. Silica is among the most abundant materials on earth, as well in advanced technological applications such as catalysis and nanotechnology. This immediately indicates the relevance of a detailed understanding of the silica-water interface. In this study, we investigate the details of this interaction at microscopic level by analyzing trajectories obtained with ab initio molecular dynamic simulations. The system we consider consists of bulk liquid water confined between two β-cristobalite silica surfaces. The molecular dynamics were generated with the CP2K, an ab initio molecular dynamic simulation tool. The simulations are 25 picoseconds long, and the CP2K program was run on 64 cores on a supercomputer cluster. During the simulations the program integrates Newton’s equations of motion for the system and generates the trajectory for analysis. For analysis, we focused on the following properties that characterize the silica water interface. We calculated the density profile of the water layers from the silica surface, and we also calculated the radial distribution function (RDF) of the hydrogen bond at the silanols on the silica surface. The main focus of this thesis is to write the programs for calculating the atom density profile and the RDF from the generated MD trajectories. The atomic probability density profile shows that water is strongly adsorbed on the (001) cristobalite surface, while the RDF indicates differently ad- sorbed water molecules in the first adsorption layer. As final remark, the protocol and the tools developed in this thesis can be applied to the study of basically any crystal-water interface.

  10. Shape-Tunable Charge Carrier Dynamics at the Interfaces between Perovskite Nanocrystals and Molecular Acceptors

    KAUST Repository

    Ahmed, Ghada H.

    2016-09-19

    Hybrid organic/inorganic perovskites have recently emerged as an important class of materials and have exhibited remarkable performance in photovoltaics. To further improve their device efficiency, an insightful understanding of the interfacial charge transfer (CT) process is required. Here, we report the first direct experimental observation of the tremendous effect that the shape of perovskite nanocrystals (NCs) has on interfacial CT in the presence of a molecular acceptor. A dramatic change in CT dynamics at the interfaces of three different NC shapes, spheres, platelets, and cubes, is recorded. Our results clearly demonstrate that the mechanism of CT is significantly affected by the NC shape. More importantly, the results demonstrate that complexation on the NC surface acts as an additional driving force not only to tune the CT dynamics but also to control the reaction mechanism at the interface. This observation opens a new venue for further developing perovskite NCs-based applications.

  11. Shape-Tunable Charge Carrier Dynamics at the Interfaces between Perovskite Nanocrystals and Molecular Acceptors

    KAUST Repository

    Ahmed, Ghada H.; Liu, Jiakai; Parida, Manas R.; Banavoth, Murali; Bose, Riya; AlYami, Noktan; Hedhili, Mohamed N.; Peng, Wei; Pan, Jun; Besong, Tabot M.D.; Bakr, Osman; Mohammed, Omar F.

    2016-01-01

    Hybrid organic/inorganic perovskites have recently emerged as an important class of materials and have exhibited remarkable performance in photovoltaics. To further improve their device efficiency, an insightful understanding of the interfacial charge transfer (CT) process is required. Here, we report the first direct experimental observation of the tremendous effect that the shape of perovskite nanocrystals (NCs) has on interfacial CT in the presence of a molecular acceptor. A dramatic change in CT dynamics at the interfaces of three different NC shapes, spheres, platelets, and cubes, is recorded. Our results clearly demonstrate that the mechanism of CT is significantly affected by the NC shape. More importantly, the results demonstrate that complexation on the NC surface acts as an additional driving force not only to tune the CT dynamics but also to control the reaction mechanism at the interface. This observation opens a new venue for further developing perovskite NCs-based applications.

  12. Dynamic contrast enhanced MRI in prostate cancer

    Energy Technology Data Exchange (ETDEWEB)

    Alonzi, Roberto [Marie Curie Research Wing, Mount Vernon Cancer Centre, Rickmansworth Road, Northwood, Middlesex, HA6 2RN (United Kingdom)], E-mail: robertoalonzi@btinternet.com; Padhani, Anwar R. [Paul Strickland Scanner Centre, Mount Vernon Cancer Centre, Rickmansworth Road, Northwood, Middlesex, HA6 2RN (United Kingdom); Synarc Inc. 575 Market Street, San Francisco, CA 94105 (United States)], E-mail: anwar.padhani@paulstrickland-scannercentre.org.uk; Allen, Clare [Department of Imaging, University College Hospital, London, 235 Euston Road, NW1 2BU (United Kingdom)], E-mail: clare.allen@uclh.nhs.uk

    2007-09-15

    Angiogenesis is an integral part of benign prostatic hyperplasia (BPH), is associated with prostatic intraepithelial neoplasia (PIN) and is key to the growth and for metastasis of prostate cancer. Dynamic contrast enhanced magnetic resonance imaging (DCE-MRI) using small molecular weight gadolinium chelates enables non-invasive imaging characterization of tissue vascularity. Depending on the technique used, data reflecting tissue perfusion, microvessel permeability surface area product, and extracellular leakage space can be obtained. Two dynamic MRI techniques (T{sub 2}*-weighted or susceptibility based and T{sub 1}-weighted or relaxivity enhanced methods) for prostate gland evaluations are discussed in this review with reference to biological basis of observations, data acquisition and analysis methods, technical limitations and validation. Established clinical roles of T{sub 1}-weighted imaging evaluations will be discussed including lesion detection and localisation, for tumour staging and for the detection of suspected tumour recurrence. Limitations include inadequate lesion characterisation particularly differentiating prostatitis from cancer, and in distinguishing between BPH and central gland tumours.

  13. Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study

    Science.gov (United States)

    Nikzad, Mohammadreza; Azimian, Ahmad Reza; Rezaei, Majid; Nikzad, Safoora

    2017-11-01

    Investigation of the effects of E-fields on the liquid-vapor interface is essential for the study of floating water bridge and wetting phenomena. The present study employs the molecular dynamics method to investigate the effects of parallel and perpendicular E-fields on the water liquid-vapor interface. For this purpose, density distribution, number of hydrogen bonds, molecular orientation, and surface tension are examined to gain a better understanding of the interface structure. Results indicate enhancements in parallel E-field decrease the interface width and number of hydrogen bonds, while the opposite holds true in the case of perpendicular E-fields. Moreover, perpendicular fields disturb the water structure at the interface. Given that water molecules tend to be parallel to the interface plane, it is observed that perpendicular E-fields fail to realign water molecules in the field direction while the parallel ones easily do so. It is also shown that surface tension rises with increasing strength of parallel E-fields, while it reduces in the case of perpendicular E-fields. Enhancement of surface tension in the parallel field direction demonstrates how the floating water bridge forms between the beakers. Finally, it is found that application of external E-fields to the liquid-vapor interface does not lead to uniform changes in surface tension and that the liquid-vapor interfacial tension term in Young's equation should be calculated near the triple-line of the droplet. This is attributed to the multi-directional nature of the droplet surface, indicating that no constant value can be assigned to a droplet's surface tension in the presence of large electric fields.

  14. Thermal boundary resistance at Si/Ge interfaces by molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Tianzhuo Zhan

    2015-04-01

    Full Text Available In this study, we investigated the temperature dependence and size effect of the thermal boundary resistance at Si/Ge interfaces by non-equilibrium molecular dynamics (MD simulations using the direct method with the Stillinger-Weber potential. The simulations were performed at four temperatures for two simulation cells of different sizes. The resulting thermal boundary resistance decreased with increasing temperature. The thermal boundary resistance was smaller for the large cell than for the small cell. Furthermore, the MD-predicted values were lower than the diffusion mismatch model (DMM-predicted values. The phonon density of states (DOS was calculated for all the cases to examine the underlying nature of the temperature dependence and size effect of thermal boundary resistance. We found that the phonon DOS was modified in the interface regions. The phonon DOS better matched between Si and Ge in the interface region than in the bulk region. Furthermore, in interface Si, the population of low-frequency phonons was found to increase with increasing temperature and cell size. We suggest that the increasing population of low-frequency phonons increased the phonon transmission coefficient at the interface, leading to the temperature dependence and size effect on thermal boundary resistance.

  15. Dynamics at Solid State Surfaces and Interfaces, Volume 1 Current Developments

    CERN Document Server

    Bovensiepen, Uwe; Wolf, Martin

    2010-01-01

    This two-volume work covers ultrafast structural and electronic dynamics of elementary processes at solid surfaces and interfaces, presenting the current status of photoinduced processes. Providing valuable introductory information for newcomers to this booming field of research, it investigates concepts and experiments, femtosecond and attosecond time-resolved methods, as well as frequency domain techniques. The whole is rounded off by a look at future developments.

  16. Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Licari, G.; Cwiklik, Lukasz; Jungwirth, Pavel; Vauthey, E.

    2017-01-01

    Roč. 33, č. 14 (2017), s. 3373-3383 ISSN 0743-7463 R&D Projects: GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388955 ; RVO:61388963 Keywords : sum-frequency generation * excited-state dynamics * air-water-interface * density-functional theory Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.833, year: 2016

  17. Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Licari, G.; Cwiklik, Lukasz; Jungwirth, Pavel; Vauthey, E.

    2017-01-01

    Roč. 33, č. 14 (2017), s. 3373-3383 ISSN 0743-7463 R&D Projects: GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388955 ; RVO:61388963 Keywords : sum -frequency generation * excited-state dynamics * air-water-interface * density-functional theory Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.833, year: 2016

  18. Cancer Cell Hyperactivity and Membrane Dipolarity Monitoring via Raman Mapping of Interfaced Graphene: Toward Non-Invasive Cancer Diagnostics.

    Science.gov (United States)

    Keisham, Bijentimala; Cole, Arron; Nguyen, Phong; Mehta, Ankit; Berry, Vikas

    2016-12-07

    Ultrasensitive detection, mapping, and monitoring of the activity of cancer cells is critical for treatment evaluation and patient care. Here, we demonstrate that a cancer cell's glycolysis-induced hyperactivity and enhanced electronegative membrane (from sialic acid) can sensitively modify the second-order overtone of in-plane phonon vibration energies (2D) of interfaced graphene via a hole-doping mechanism. By leveraging ultrathin graphene's high quantum capacitance and responsive phononics, we sensitively differentiated the activity of interfaced Glioblastoma Multiforme (GBM) cells, a malignant brain tumor, from that of human astrocytes at a single-cell resolution. GBM cell's high surface electronegativity (potential ∼310 mV) and hyperacidic-release induces hole-doping in graphene with a 3-fold higher 2D vibration energy shift of approximately 6 ± 0.5 cm -1 than astrocytes. From molecular dipole-induced quantum coupling, we estimate that the sialic acid density on the cell membrane increases from one molecule per ∼17 nm 2 to one molecule per ∼7 nm 2 . Furthermore, graphene phononic response also identified enhanced acidity of cancer cell's growth medium. Graphene's phonon-sensitive platform to determine interfaced cell's activity/chemistry will potentially open avenues for studying activity of other cancer cell types, including metastatic tumors, and characterizing different grades of their malignancy.

  19. Dynamics of interface in three-dimensional anisotropic bistable reaction-diffusion system

    International Nuclear Information System (INIS)

    He Zhizhu; Liu, Jing

    2010-01-01

    This paper presents a theoretical investigation of dynamics of interface (wave front) in three-dimensional (3D) reaction-diffusion (RD) system for bistable media with anisotropy constructed by means of anisotropic surface tension. An equation of motion for the wave front is derived to carry out stability analysis of transverse perturbations, which discloses mechanism of pattern formation such as labyrinthine in 3D bistable media. Particularly, the effects of anisotropy on wave propagation are studied. It was found that, sufficiently strong anisotropy can induce dynamical instabilities and lead to breakup of the wave front. With the fast-inhibitor limit, the bistable system can further be described by a variational dynamics so that the boundary integral method is adopted to study the dynamics of wave fronts.

  20. The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

    Science.gov (United States)

    Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

    2010-04-01

    In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus

  1. Interface model coupling in fluid dynamics: application to two-phase flows

    International Nuclear Information System (INIS)

    Galie, Th.

    2009-03-01

    This thesis is devoted to the study of interface model coupling problems in space between different models of compressible flows. We consider one-dimensional problems where the interface is sharp, fixed and separating two regions of space corresponding to the two coupled models. Our goal is to define a coupling condition at the interface and to solve numerically the coupling problem with this condition. After a state of art on the interface model coupling of hyperbolic systems of conservation laws, we propose a new coupling condition by adding in the equations of the coupled problem a measure source term at the interface. We first suppose a given constant weight associated to this source term. Two Riemann solvers are developed and one of them is based on a relaxation approach preserving equilibrium solutions of the coupled problem. This relaxation method is then used in an optimization problem, defined by several motivations at the interface, which permits to calculate a time dynamical weight. In a second part, we develop an approached Riemann solver for a two-phase two-pressure model in the particular case of a two-phase isentropic flow. Such a model contains non conservative terms that we write under the form of measure source terms. The previous relaxation method is thus extended to the case of the two-phase two-pressure model with an a priori estimation of the non conservative term contributions. The method allows us to solve, in the next and last chapter, the coupling problem of a two-fluid two-pressure model with a drift-flux model thanks to the father model approach. (authors)

  2. Real-time measurements to characterize dynamics of emulsion interface during simulated intestinal digestion.

    Science.gov (United States)

    Pan, Yuanjie; Nitin, N

    2016-05-01

    Efficient delivery of bioactives remains a critical challenge due to their limited bioavailability and solubility. While many encapsulation systems are designed to modulate the digestion and release of bioactives within the human gastrointestinal tract, there is limited understanding of how engineered structures influence the delivery of bioactives. The objective of this study was to develop a real-time quantitative method to measure structural changes in emulsion interface during simulated intestinal digestion and to correlate these changes with the release of free fatty acids (FFAs). Fluorescence resonant energy transfer (FRET) was used for rapid in-situ measurement of the structural changes in emulsion interface during simulated intestinal digestion. By using FRET, changes in the intermolecular spacing between the two different fluorescent probes labeled emulsifier were characterized. Changes in FRET measurements were compared with the release of FFAs. The results showed that bile salts and pancreatic lipase interacted immediately with the emulsion droplets and disrupted the emulsion interface as evidenced by reduction in FRET efficacy compared to the control. Similarly, a significant amount of FFAs was released during digestion. Moreover, addition of a second layer of polymers at emulsion interface decreased the extent of interface disruption by bile salts and pancreatic lipase and impacted the amount or rate of FFA release during digestion. These results were consistent with the lower donor/acceptor ratio of the labeled probes from the FRET result. Overall, this study provides a novel approach to analyze the dynamics of emulsion interface during digestion and their relationship with the release of FFAs. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Dynamic Stability of the Rate, State, Temperature, and Pore Pressure Friction Model at a Rock Interface

    Science.gov (United States)

    Sinha, Nitish; Singh, Arun K.; Singh, Trilok N.

    2018-05-01

    In this article, we study numerically the dynamic stability of the rate, state, temperature, and pore pressure friction (RSTPF) model at a rock interface using standard spring-mass sliding system. This particular friction model is a basically modified form of the previously studied friction model namely the rate, state, and temperature friction (RSTF). The RSTPF takes into account the role of thermal pressurization including dilatancy and permeability of the pore fluid due to shear heating at the slip interface. The linear stability analysis shows that the critical stiffness, at which the sliding becomes stable to unstable or vice versa, increases with the coefficient of thermal pressurization. Critical stiffness, on the other hand, remains constant for small values of either dilatancy factor or hydraulic diffusivity, but the same decreases as their values are increased further from dilatancy factor (˜ 10^{ - 4} ) and hydraulic diffusivity (˜ 10^{ - 9} {m}2 {s}^{ - 1} ) . Moreover, steady-state friction is independent of the coefficient of thermal pressurization, hydraulic diffusivity, and dilatancy factor. The proposed model is also used for predicting time of failure of a creeping interface of a rock slope under the constant gravitational force. It is observed that time of failure decreases with increase in coefficient of thermal pressurization and hydraulic diffusivity, but the dilatancy factor delays the failure of the rock fault under the condition of heat accumulation at the creeping interface. Moreover, stiffness of the rock-mass also stabilizes the failure process of the interface as the strain energy due to the gravitational force accumulates in the rock-mass before it transfers to the sliding interface. Practical implications of the present study are also discussed.

  4. Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective

    Science.gov (United States)

    Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

    2016-11-01

    Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.

  5. Diagnosis of renal cell cancer by dynamic MRI

    International Nuclear Information System (INIS)

    Togami, Izumi; Kitagawa, Takahiro; Katoh, Katsuya

    1992-01-01

    Dynamic MRI was performed in 15 cases (16 lesions) of renal cell cancer. The enhanced pattern of the tumor was mainly evaluated and findings were compared with these of dynamic CT and renal angiography. Enhanced patterns on dynamic MRI and dynamic CT were similar, but each phase on dynamic MRI tended to be prolonged compared with dynamic CT. Many hypervascular tumors on renal angiography had prominent enhancement in an early phase on dynamic MRI, but there was no prominent enhancement in cases with tumor thrombi in the renal vein or IVC. All hypovascular tumors were enhanced to some degree without exception on dynamic MRI. Dynamic MRI is considered to be useful for the evaluation of the characterization, especially vascularity, of renal cell cancer, but we should pay attention to the differential diagnosis from other tumor in atypical cases because its enhanced patterns are various on dynamic MRI. (author)

  6. Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

    Science.gov (United States)

    Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

    2004-10-01

    Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

  7. Tumor clone dynamics in lethal prostate cancer.

    Science.gov (United States)

    Carreira, Suzanne; Romanel, Alessandro; Goodall, Jane; Grist, Emily; Ferraldeschi, Roberta; Miranda, Susana; Prandi, Davide; Lorente, David; Frenel, Jean-Sebastien; Pezaro, Carmel; Omlin, Aurelius; Rodrigues, Daniel Nava; Flohr, Penelope; Tunariu, Nina; S de Bono, Johann; Demichelis, Francesca; Attard, Gerhardt

    2014-09-17

    It is unclear whether a single clone metastasizes and remains dominant over the course of lethal prostate cancer. We describe the clonal architectural heterogeneity at different stages of disease progression by sequencing serial plasma and tumor samples from 16 ERG-positive patients. By characterizing the clonality of commonly occurring deletions at 21q22, 8p21, and 10q23, we identified multiple independent clones in metastatic disease that are differentially represented in tissue and circulation. To exemplify the clinical utility of our studies, we then showed a temporal association between clinical progression and emergence of androgen receptor (AR) mutations activated by glucocorticoids in about 20% of patients progressing on abiraterone and prednisolone or dexamethasone. Resistant clones showed a complex dynamic with temporal and spatial heterogeneity, suggesting distinct mechanisms of resistance at different sites that emerged and regressed depending on treatment selection pressure. This introduces a management paradigm requiring sequential monitoring of advanced prostate cancer patients with plasma and tumor biopsies to ensure early discontinuation of agents when they become potential disease drivers. Copyright © 2014, American Association for the Advancement of Science.

  8. Spontaneous assembly of HSP90 inhibitors at water/octanol interface: A molecular dynamics simulation study

    Science.gov (United States)

    Zolghadr, Amin Reza; Boroomand, Samaneh

    2017-02-01

    Drug absorption at an acceptable dose depends on the pair of solubility and permeability. There are many potent therapeutics that are not active in vivo, presumably due to the lack of capability to cross the cell membrane. Molecular dynamics simulation of radicicol, diol-radicicol, cyclopropane-radicicol and 17-DMAG were performed at water/octanol interface to suggest interfacial activity as a physico-chemical characteristic of these heat shock protein 90 (HSP90) inhibitors. We have observed that orally active HSP90 inhibitors form aggregates at the water/octanol and DPPC-lipid/water interfaces by starting from an initial configuration with HSP90 inhibitors embedded in the water matrix.

  9. Dynamic Sensing of Localized Corrosion at the Metal/Solution Interface

    Directory of Open Access Journals (Sweden)

    Shenhao Chen

    2012-04-01

    Full Text Available A Mach-Zehnder interferometer is employed to detect localized corrosion at the metal/solution interface in the potentiodynamic sweep of the iron electrode in solutions. During the electrochemical reactions, local variations of the electrolyte’s refractive index, which correlate with the concentration of dissolved species, change the optical path length (OPL of the object beam when the beam passes through the electrolyte. The distribution of the OPL difference was obtained to present the concentration change of the metal ions visually, which enable direct evidence of corrosion processes. The OPL difference distribution shows localized and general corrosion during the anodic dissolution of the iron electrode in solutions with and without chloride ions, respectively. This method provides an approach for dynamic detection of localized corrosion at the metal/solution interface.

  10. Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface.

    Science.gov (United States)

    Nagayama, Gyoko; Takematsu, Masaki; Mizuguchi, Hirotaka; Tsuruta, Takaharu

    2015-07-07

    The structure and thermodynamic properties of the liquid-vapor interface are of fundamental interest for numerous technological implications. For simple molecules, e.g., argon and water, the molecular condensation/evaporation behavior depends strongly on their translational motion and the system temperature. Existing molecular dynamics (MD) results are consistent with the theoretical predictions based on the assumption that the liquid and vapor states in the vicinity of the liquid-vapor interface are isotropic. Additionally, similar molecular condensation/evaporation characteristics have been found for long-chain molecules, e.g., dodecane. It is unclear, however, whether the isotropic assumption is valid and whether the molecular orientation or the chain length of the molecules affects the condensation/evaporation behavior at the liquid-vapor interface. In this study, MD simulations were performed to study the molecular condensation/evaporation behavior of the straight-chain alkanes, i.e., butane, octane, and dodecane, at the liquid-vapor interface, and the effects of the molecular orientation and chain length were investigated in equilibrium systems. The results showed that the condensation/evaporation behavior of chain molecules primarily depends on the molecular translational energy and the surface temperature and is independent of the molecular chain length. Furthermore, the orientation at the liquid-vapor interface was disordered when the surface temperature was sufficiently higher than the triple point and had no significant effect on the molecular condensation/evaporation behavior. The validity of the isotropic assumption was confirmed, and we conclude that the condensation/evaporation coefficients can be predicted by the liquid-to-vapor translational length ratio, even for chain molecules.

  11. Nonequilibrium population dynamics of phenotype conversion of cancer cells.

    Directory of Open Access Journals (Sweden)

    Joseph Xu Zhou

    Full Text Available Tumorigenesis is a dynamic biological process that involves distinct cancer cell subpopulations proliferating at different rates and interconverting between them. In this paper we proposed a mathematical framework of population dynamics that considers both distinctive growth rates and intercellular transitions between cancer cell populations. Our mathematical framework showed that both growth and transition influence the ratio of cancer cell subpopulations but the latter is more significant. We derived the condition that different cancer cell types can maintain distinctive subpopulations and we also explain why there always exists a stable fixed ratio after cell sorting based on putative surface markers. The cell fraction ratio can be shifted by changing either the growth rates of the subpopulations (Darwinism selection or by environment-instructed transitions (Lamarckism induction. This insight can help us to understand the dynamics of the heterogeneity of cancer cells and lead us to new strategies to overcome cancer drug resistance.

  12. Differential effects of fine root morphology on water dynamics in the root-soil interface

    Science.gov (United States)

    DeCarlo, K. F.; Bilheux, H.; Warren, J.

    2017-12-01

    Soil water uptake form plants, particularly in the rhizosphere, is a poorly understood question in the plant and soil sciences. Our study analyzed the role of belowground plant morphology on soil structural and water dynamics of 5 different plant species (juniper, grape, maize, poplar, maple), grown in sandy soils. Of these, the poplar system was extended to capture drying dynamics. Neutron radiography was used to characterize in-situ dynamics of the soil-water-plant system. A joint map of root morphology and soil moisture was created for the plant systems using digital image processing, where soil pixels were connected to associated root structures via minimum distance transforms. Results show interspecies emergent behavior - a sigmoidal relationship was observed between root diameter and bulk/rhizosphere soil water content difference. Extending this as a proxy for extent of rhizosphere development with root age, we observed a logistic growth pattern for the rhizosphere: minimal development in the early stages is superceded by rapid onset of rhizosphere formation, which then stabilizes/decays with the likely root suberization. Dynamics analysis of water content differences between the root/rhizosphere, and rhizosphere/bulk soil interface highlight the persistently higher water content in the root at all water content and root size ranges. At the rhizosphere/bulk soil interface, we observe a shift in soil water dynamics by root size: in super fine roots, we observe that water content is primarily lower in the rhizosphere under wetter conditions, which then gradually increases to a relatively higher water content under drier conditions. This shifts to a persistently higher rhizosphere water content relative to bulk soil in both wet/dry conditions with increased root size, suggesting that, by size, the finest root structures may contribute the most to total soil water uptake in plants.

  13. Determination of the crystal-melt interface kinetic coefficient from molecular dynamics simulations

    International Nuclear Information System (INIS)

    Monk, J; Mendelev, M I; Yang, Y; Asta, M; Hoyt, J J; Sun, D Y

    2010-01-01

    The generation and dissipation of latent heat at the moving solid–liquid boundary during non-equilibrium molecular dynamics (MD) simulations of crystallization can lead to significant underestimations of the interface mobility. In this work we examine the heat flow problem in detail for an embedded atom description of pure Ni and offer strategies to obtain an accurate value of the kinetic coefficient, μ. For free-solidification simulations in which the entire system is thermostated using a Nose–Hoover or velocity rescaling algorithm a non-uniform temperature profile is observed and a peak in the temperature is found at the interface position. It is shown that if the actual interface temperature, rather than the thermostat set point temperature, is used to compute the kinetic coefficient then μ is approximately a factor of 2 larger than previous estimates. In addition, we introduce a layered thermostat method in which several sub-regions, aligned normal to the crystallization direction, are indepently thermostated to a desired undercooling. We show that as the number of thermostats increases (i.e., as the width of each independently thermostated layer decreases) the kinetic coefficient converges to a value consistent with that obtained using a single thermostat and the calculated interface temperature. Also, the kinetic coefficient was determined from an analysis of the equilibrium fluctuations of the solid–liquid interface position. We demonstrate that the kinetic coefficient obtained from the relaxation times of the fluctuation spectrum is equivalent to the two values obtained from free-solidification simulations provided a simple correction is made for the contribution of heat flow controlled interface motion. Finally, a one-dimensional phase field model that captures the effect of thermostats has been developed. The mesoscale model reproduces qualitatively the results from MD simulations and thus allows for an a priori estimate of the accuracy of a

  14. Typelets - a rule-based evaluation model for dynamic, statically typed user interfaces

    DEFF Research Database (Denmark)

    Elsman, Martin; Schack-Nielsen, Anders

    2014-01-01

    We present the concept of typelets, a specification technique for dynamic graphical user interfaces (GUIs) based on types. The technique is implemented in a dialect of ML, called MLFi (MLFi is a derivative of OCaml, extended by LexiFi with extensions targeted at the financial industry), which...... specification language allows layout programmers (e.g., end-users) to reorganize layouts in a type-safe way without being allowed to alter the rule machinery. The resulting framework is highly flexible and allows for creating highly maintainable modules. It is used with success in the context of SimCorp's high...

  15. Dye-sensitized solar cells: Atomic scale investigation of interface structure and dynamics

    International Nuclear Information System (INIS)

    Ma Wei; Zhang Fan; Meng Sheng

    2014-01-01

    Recent progress in dye-sensitized solar cells (DSC) research is reviewed, focusing on atomic-scale investigations of the interface electronic structures and dynamical processes, including the structure of dye adsorption onto TiO 2 , ultrafast electron injection, hot-electron injection, multiple-exciton generation, and electron—hole recombination. Advanced experimental techniques and theoretical approaches are briefly summarized, and then progressive achievements in photovoltaic device optimization based on insights from atomic scale investigations are introduced. Finally, some challenges and opportunities for further improvement of dye solar cells are presented. (invited review — international conference on nanoscience and technology, china 2013)

  16. DLSanalysis.org: a web interface for analysis of dynamic light scattering data.

    Science.gov (United States)

    Hansen, Steen

    2018-03-01

    A web interface ( www.DLSanalysis.org ) for indirect Laplace transformation of dynamic light scattering data is presented. When experimental data are uploaded to the server they are processed in a few seconds, and the result is displayed on the screen in the form of a size distribution together with the experimental data and the fit to the data. No other user input than the experimental data is necessary, but various options for the analysis may be selected. No local installation of software or registration is necessary. The result of the analysis can be downloaded.

  17. Finite element simulation of dynamic wetting flows as an interface formation process

    KAUST Repository

    Sprittles, J.E.

    2013-01-01

    A mathematically challenging model of dynamic wetting as a process of interface formation has been, for the first time, fully incorporated into a numerical code based on the finite element method and applied, as a test case, to the problem of capillary rise. The motivation for this work comes from the fact that, as discovered experimentally more than a decade ago, the key variable in dynamic wetting flows - the dynamic contact angle - depends not just on the velocity of the three-phase contact line but on the entire flow field/geometry. Hence, to describe this effect, it becomes necessary to use the mathematical model that has this dependence as its integral part. A new physical effect, termed the \\'hydrodynamic resist to dynamic wetting\\', is discovered where the influence of the capillary\\'s radius on the dynamic contact angle, and hence on the global flow, is computed. The capabilities of the numerical framework are then demonstrated by comparing the results to experiments on the unsteady capillary rise, where excellent agreement is obtained. Practical recommendations on the spatial resolution required by the numerical scheme for a given set of non-dimensional similarity parameters are provided, and a comparison to asymptotic results available in limiting cases confirms that the code is converging to the correct solution. The appendix gives a user-friendly step-by-step guide specifying the entire implementation and allowing the reader to easily reproduce all presented results, including the benchmark calculations. © 2012 Elsevier Inc.

  18. Solutal convection induced by dissolution. Influence on erosion dynamics and interface shaping.

    Science.gov (United States)

    Berhanu, Michael; Philippi, Julien; Cohen, Caroline; Derr, Julien; Courrech du Pont, Sylvain

    2017-04-01

    Rock fractures invaded by a water flow, are often subjected to dissolution, which let grow and evolve the initial fracture network, by evacuating the eroded minerals under a solute form. In the case of fast kinetic of dissolution, local erosion rate is set by the advection of the solute. The erosion velocity decreases indeed with the solute concentration at the interface and vanishes when this concentration reaches the saturation value. Even in absence of an imposed or external flow, advection can drive the dissolution, when buoyancy effects due to gravity induce a solutal convection flow, which controls the erosive dynamics and modifies the shape of the dissolving interface. Here, we investigate using model experiments with fast dissolving materials and numerical simulations in simplified situations, solutal convection induced by dissolution. Results are interpreted regarding a linear stability analysis of the corresponding solutal Rayleigh-Benard instability. A dissolving surface is suspended above a water height, initially at rest. In a first step, solute flux is transported through a growing diffusion layer. Then after an onset time, once the layer exceeds critical width, convection flow starts under the form of falling plumes. A dynamic equilibrium results in average from births and deaths of intermittent plumes, setting the size of the solute concentration boundary layer at the interface and thus the erosion velocity. Solutal convection can also induce a pattern on the dissolving interface. We show experimentally with suspended and inclined blocks of salt and sugar, that in a linear stage, the first wavelength of the dissolution pattern corresponds to the wavelength of the convection instability. Then pattern evolves to more complex shapes due to non-linear interactions between the flow and the eroded interface. More generally, we inquire what are the conditions to observe a such solutal convection instability in geological situations and if the properties of

  19. Tuning the Dynamics of Particles and Drops at Engineered Nanostructured Interfaces

    Science.gov (United States)

    Colosqui, Carlos; Checco, Antonio

    2015-11-01

    Harnessing the full potential of current nanofabrication capabilities requires significant progress in understanding non-equilibrium phenomena produced by nanoscale interfacial structure and thermal motion. In diverse colloidal systems relevant to complex fluids and soft materials, the nanoscale interfacial structure can induce transitions from fast dynamics dominated by (deterministic) hydrodynamic and surface forces to arrested dynamics dominated by (random) thermally-activated processes. Recent work provides guidelines for engineering geometries and surface structures to tune the dynamic behavior of nano/microscale particles and droplets. For example, small reductions of the radius of a microparticle can lead to dramatic increases in the time for adsorption at liquid interfaces or membranes. Similarly, reducing the radius of a millimeter-sized droplet can lead to arrested spreading dynamics with logarithmic-in-time relaxation. Furthermore, nanostructured surfaces with directional asymmetry can convert thermal motion into directed transport processes at controllable rates. This talk will discuss theoretical and computational predictions that have been confirmed in recent experimental work by our and other groups and new predictions that can guide future experimental studies.

  20. Protein structural dynamics at the gas/water interface examined by hydrogen exchange mass spectrometry.

    Science.gov (United States)

    Xiao, Yiming; Konermann, Lars

    2015-08-01

    Gas/water interfaces (such as air bubbles or foam) are detrimental to the stability of proteins, often causing aggregation. This represents a potential problem for industrial processes, for example, the production and handling of protein drugs. Proteins possess surfactant-like properties, resulting in a high affinity for gas/water interfaces. The tendency of previously buried nonpolar residues to maximize contact with the gas phase can cause significant structural distortion. Most earlier studies in this area employed spectroscopic tools that could only provide limited information. Here we use hydrogen/deuterium exchange (HDX) mass spectrometry (MS) for probing the conformational dynamics of the model protein myoglobin (Mb) in the presence of N(2) bubbles. HDX/MS relies on the principle that unfolded and/or highly dynamic regions undergo faster deuteration than tightly folded segments. In bubble-free solution Mb displays EX2 behavior, reflecting the occurrence of short-lived excursions to partially unfolded conformers. A dramatically different behavior is seen in the presence of N(2) bubbles; EX2 dynamics still take place, but in addition the protein shows EX1 behavior. The latter results from interconversion of the native state with conformers that are globally unfolded and long-lived. These unfolded species likely correspond to Mb that is adsorbed to the surface of gas bubbles. N(2) sparging also induces aggregation. To explain the observed behavior we propose a simple model, that is, "semi-unfolded" ↔ "native" ↔ "globally unfolded" → "aggregated". This model quantitatively reproduces the experimentally observed kinetics. To the best of our knowledge, the current study marks the first exploration of surface denaturation phenomena by HDX/MS. © 2015 The Protein Society.

  1. Personalized keystroke dynamics for self-powered human--machine interfacing.

    Science.gov (United States)

    Chen, Jun; Zhu, Guang; Yang, Jin; Jing, Qingshen; Bai, Peng; Yang, Weiqing; Qi, Xuewei; Su, Yuanjie; Wang, Zhong Lin

    2015-01-27

    The computer keyboard is one of the most common, reliable, accessible, and effective tools used for human--machine interfacing and information exchange. Although keyboards have been used for hundreds of years for advancing human civilization, studying human behavior by keystroke dynamics using smart keyboards remains a great challenge. Here we report a self-powered, non-mechanical-punching keyboard enabled by contact electrification between human fingers and keys, which converts mechanical stimuli applied to the keyboard into local electronic signals without applying an external power. The intelligent keyboard (IKB) can not only sensitively trigger a wireless alarm system once gentle finger tapping occurs but also trace and record typed content by detecting both the dynamic time intervals between and during the inputting of letters and the force used for each typing action. Such features hold promise for its use as a smart security system that can realize detection, alert, recording, and identification. Moreover, the IKB is able to identify personal characteristics from different individuals, assisted by the behavioral biometric of keystroke dynamics. Furthermore, the IKB can effectively harness typing motions for electricity to charge commercial electronics at arbitrary typing speeds greater than 100 characters per min. Given the above features, the IKB can be potentially applied not only to self-powered electronics but also to artificial intelligence, cyber security, and computer or network access control.

  2. Dynamic covalent chemistry of bisimines at the solid/liquid interface monitored by scanning tunnelling microscopy.

    Science.gov (United States)

    Ciesielski, Artur; El Garah, Mohamed; Haar, Sébastien; Kovaříček, Petr; Lehn, Jean-Marie; Samorì, Paolo

    2014-11-01

    Dynamic covalent chemistry relies on the formation of reversible covalent bonds under thermodynamic control to generate dynamic combinatorial libraries. It provides access to numerous types of complex functional architectures, and thereby targets several technologically relevant applications, such as in drug discovery, (bio)sensing and dynamic materials. In liquid media it was proved that by taking advantage of the reversible nature of the bond formation it is possible to combine the error-correction capacity of supramolecular chemistry with the robustness of covalent bonding to generate adaptive systems. Here we show that double imine formation between 4-(hexadecyloxy)benzaldehyde and different α,ω-diamines as well as reversible bistransimination reactions can be achieved at the solid/liquid interface, as monitored on the submolecular scale by in situ scanning tunnelling microscopy imaging. Our modular approach enables the structurally controlled reversible incorporation of various molecular components to form sophisticated covalent architectures, which opens up perspectives towards responsive multicomponent two-dimensional materials and devices.

  3. Dynamic behavior of RNA nanoparticles analyzed by AFM on a mica/air interface.

    Science.gov (United States)

    Sajja, Sameer; Chandler, Morgan; Federov, Dmitry; Kasprzak, Wojciech K; Lushnikov, Alexander Y; Viard, Mathias; Shah, Ankit; Dang, Dylan; Dahl, Jared; Worku, Beamlak; Dobrovolskaia, Marina A; Krasnoslobodtsev, Alexey; Shapiro, Bruce A; Afonin, Kirill A

    2018-04-18

    RNA is an attractive biopolymer for engineering self-assembling materials suitable for biomedical applications. Previously, programmable hexameric RNA rings were developed for the controlled delivery of up to six different functionalities. To increase the potential for functionalization with little impact on nanoparticle topology, we introduce gaps into the double-stranded regions of the RNA rings. Molecular dynamic simulations are used to assess the dynamic behavior and the changes in the flexibility of novel designs. The changes suggested by simulations, however, cannot be clearly confirmed by the conventional techniques such as non-denaturing polyacrylamide gel electrophoresis (native-PAGE) and dynamic light scattering (DLS). Also, an in vitro analysis in primary cultures of human peripheral blood mononuclear cells does not reveal any discrepancy in immunological recognition of new assemblies. To address these deficiencies, we introduce a computer-assisted quantification strategy. This strategy is based on an algorithmic atomic force microscopy (AFM)-resolved deformation analysis of the RNA nanoparticles studied on a mica/air interface. We validate this computational method by manual image analysis and fitting it to the simulation-predicted results. The presented nanoparticle modification strategy and subsequent AFM-based analysis are anticipated to provide a broad spectrum approach for the future development of nucleic acid-based nanotechnology.

  4. Molecular dynamics simulation of diffusion bonding of Al–Cu interface

    International Nuclear Information System (INIS)

    Li, Chang; Li, Dongxu; Tao, Xiaoma; Chen, Hongmei; Ouyang, Yifang

    2014-01-01

    The effects of temperature on diffusion bonding of Al–Cu interface have been investigated by using molecular dynamics (MD) technique with the embedded atomic method (EAM) potentials. The simulated results indicate that the Cu atoms predominantly diffuse into the Al side in the process of diffusion bonding, and the thickness of the interfacial region depends on temperature, with higher temperatures resulting in larger thickness. In the course of diffusion bonding, the interfacial region became disordered. In addition, the Cu atoms diffuse at low ratios but can deeply diffuse into the interior of Al, and the Al atoms diffuse at high ratios but hardly diffuse into the interior of Cu. The results show that the appropriate temperature range for diffusion bonding of Al–Cu interface is 750–800 K, and the diffusion activation energies of Al and Cu are 0.77 eV and 0.50 eV, respectively. Finally, in this work, three diffusion mechanisms of Cu atoms in Al lattice have been found and the main diffusion mechanism is the nearest neighbor hopping mechanism. (paper)

  5. Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

    International Nuclear Information System (INIS)

    Kobayashi, Kazuya; Liang, Yunfeng; Matsuoka, Toshifumi; Sakka, Tetsuo

    2014-01-01

    The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules

  6. First-principles molecular dynamics study of Al/Alq3 interfaces

    Directory of Open Access Journals (Sweden)

    Kousuke Takeuchi et al

    2007-01-01

    Full Text Available We have carried out first-principles molecular dynamics simulations of Al deposition on tris (8-hydroxyquinoline aluminum (Alq3 layers to investigate atomic geometries and electronic properties of Al/Alq3 interfaces. Al atoms were ejected to Alq3 one by one with the kinetic energy of 37.4 kJ/mol, which approximately corresponds to the average kinetic energy of Al at the boiling temperature of metal Al. The first Al atom interacts with two of the three O atoms of meridional Alq3. Following Al atoms interact with Alq3 rather weakly and they tend to aggregate each other to form Al clusters. During the deposition process, Alq3 was not broken and its molecular structure remained essentially intact. At the interface, weak bonds between deposited Al atoms and N and C atoms were formed. The projected density of states (PDOS onto the Alq3 molecular orbitals shows gap states in between the highest occupied molecular orbitals (HOMOs and the lowest unoccupied molecular orbitals (LUMOs, which were experimentally observed by ultraviolet photoelectron spectroscopy (UPS and metastable atom electron spectroscopy (MAES. Our results show that even though the Alq3 molecular structure is retained, weak N–Al and C–Al bonds induce gap states.

  7. The effect of copolymers on the interfaces in incompatible homopolymers blend: Molecular dynamics study

    Science.gov (United States)

    Ryu, Jiho; Lee, Won Bo

    2015-03-01

    Using molecular dynamics simulations the effect of copolymers as compatibilizer for reducing interfacial tension and enhancement of interfacial adhesion at the interface of thermodynamic unfavorable homopolymers blend is studied with block- and graft-copolymers. We have calculated local pressure tensor of system along the axis perpendicular to interface, varying bending potential energy of one part, which consist of just one kind of beads, of copolymer chain to examine the effect of stiffness of surfactin molecules. Here we consider symmetric diblock copolymer (f =1/2) having 1/2 N make of beads of type A and the other part made of beads of type B, and graft copolymer having backbone linear chain consist of 1/2 N beads of type of A and branched with two side-chain consist of 1/4 N beads of type B. All simulations were performed under the constant NPT ensemble at T* =1, ρ* ~0.85. Also we studied changes of effect of copolymers with increasing pairwise repulsive interaction potential between two beads of types A and B while homopolymers chain length are fixed, N =30. Chemical and Biomolecular Engineering, Sogang University, Seoul, South Korea.

  8. Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

    Science.gov (United States)

    Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

    2018-04-01

    Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

  9. Prosthetics socket that incorporates an air splint system focusing on dynamic interface pressure.

    Science.gov (United States)

    Razak, Nasrul Anuar Abd; Osman, Noor Azuan Abu; Gholizadeh, Hossein; Ali, Sadeeq

    2014-08-01

    The interface pressure between the residual limb and prosthetic socket has a significant effect on an amputee's satisfaction and comfort. This paper presents the design and performance of a new prosthetic socket that uses an air splint system. The air splint prosthetic socket system was implemented by combining the air splint with a pressure sensor that the transhumeral user controls through the use of a microcontroller. The modular construction of the system developed allows the FSR pressure sensors that are placed inside the air splint socket to determine the required size and fitting for the socket used. Fifteen transhumeral amputees participated in the study. The subject's dynamic pressure on the socket that's applied while wearing the air splint systems was recorded using F-socket transducers and microcontroller analysis. The values collected by the F-socket sensor for the air splint prosthetic socket system were determined accordingly by comparing the dynamic pressure applied using statically socket. The pressure volume of the air splint fluctuated and was recorded at an average of 38 kPa (2.5) to 41 kPa (1.3) over three hours. The air splint socket might reduce the pressure within the interface of residual limb. This is particularly important during the daily life activities and may reduce the pain and discomfort at the residual limb in comparison to the static socket. The potential development of an auto-adjusted socket that uses an air splint system as the prosthetic socket will be of interest to researchers involved in rehabilitation engineering, prosthetics and orthotics.

  10. An implantable wireless neural interface for recording cortical circuit dynamics in moving primates

    Science.gov (United States)

    Borton, David A.; Yin, Ming; Aceros, Juan; Nurmikko, Arto

    2013-04-01

    Objective. Neural interface technology suitable for clinical translation has the potential to significantly impact the lives of amputees, spinal cord injury victims and those living with severe neuromotor disease. Such systems must be chronically safe, durable and effective. Approach. We have designed and implemented a neural interface microsystem, housed in a compact, subcutaneous and hermetically sealed titanium enclosure. The implanted device interfaces the brain with a 510k-approved, 100-element silicon-based microelectrode array via a custom hermetic feedthrough design. Full spectrum neural signals were amplified (0.1 Hz to 7.8 kHz, 200× gain) and multiplexed by a custom application specific integrated circuit, digitized and then packaged for transmission. The neural data (24 Mbps) were transmitted by a wireless data link carried on a frequency-shift-key-modulated signal at 3.2 and 3.8 GHz to a receiver 1 m away by design as a point-to-point communication link for human clinical use. The system was powered by an embedded medical grade rechargeable Li-ion battery for 7 h continuous operation between recharge via an inductive transcutaneous wireless power link at 2 MHz. Main results. Device verification and early validation were performed in both swine and non-human primate freely-moving animal models and showed that the wireless implant was electrically stable, effective in capturing and delivering broadband neural data, and safe for over one year of testing. In addition, we have used the multichannel data from these mobile animal models to demonstrate the ability to decode neural population dynamics associated with motor activity. Significance. We have developed an implanted wireless broadband neural recording device evaluated in non-human primate and swine. The use of this new implantable neural interface technology can provide insight into how to advance human neuroprostheses beyond the present early clinical trials. Further, such tools enable mobile

  11. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

    Science.gov (United States)

    Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

    2018-05-01

    Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

  12. Control of Polymer Glass Formation Behaviour Using Molecular Diluents and Dynamic Interfaces

    Science.gov (United States)

    Mangalara, Jayachandra Hari

    The end use application of polymeric materials is mainly determined by their viscosity, thermal stability and processability. These properties are primarily determined by the segmental relaxation time (taualpha) of the polymer and its glass state modulus, which determines its glassy mechanical response. Developing design principles to obtain rational control over these properties would enable fabrication of new polymers or polymer blends with improved thermal stability, enhanced processability and better mechanical robustness of the material. Introduction of diluents and nanostructuring of the material serve as invaluable tools for altering polymers' glass transition and associated dynamic and mechanical properties. Besides providing guidelines for technologically important improvements in processability, glassy mechanical properties, and transport behavior, diluent effects and behavior of nanostructured materials can provide insights into the fundamental physics of the glass transition, for example, by elucidating the interrelation between high- and low-frequency structural relaxation processes. It has been previously suggested that there exists a similarity between how diluents and interfaces impact the glass formation behavior of the polymer, raising the possibility that the effects of these two polymer modifications may be separate manifestations of a common set of physics in glass forming polymers. Here we address several interrelated questions in the understanding of glass formation in polymer/diluent blends and nanostructured polymers. First, what is the relationship between a diluent's molecular structure and its impact on a polymer's glass formation behavior? How does this compare to the effect of interfaces? Second, how does the introduction of diluents impact the role of interfaces in modifying polymer glass formation? Third, how does the introduction of interfaces impact metrology of the polymer glass transition? Finally, we address a major open

  13. First-passage dynamics of linear stochastic interface models: numerical simulations and entropic repulsion effect

    Science.gov (United States)

    Gross, Markus

    2018-03-01

    A fluctuating interfacial profile in one dimension is studied via Langevin simulations of the Edwards–Wilkinson equation with non-conserved noise and the Mullins–Herring equation with conserved noise. The profile is subject to either periodic or Dirichlet (no-flux) boundary conditions. We determine the noise-driven time-evolution of the profile between an initially flat configuration and the instant at which the profile reaches a given height M for the first time. The shape of the averaged profile agrees well with the prediction of weak-noise theory (WNT), which describes the most-likely trajectory to a fixed first-passage time. Furthermore, in agreement with WNT, on average the profile approaches the height M algebraically in time, with an exponent that is essentially independent of the boundary conditions. However, the actual value of the dynamic exponent turns out to be significantly smaller than predicted by WNT. This ‘renormalization’ of the exponent is explained in terms of the entropic repulsion exerted by the impenetrable boundary on the fluctuations of the profile around its most-likely path. The entropic repulsion mechanism is analyzed in detail for a single (fractional) Brownian walker, which describes the anomalous diffusion of a tagged monomer of the interface as it approaches the absorbing boundary. The present study sheds light on the accuracy and the limitations of the weak-noise approximation for the description of the full first-passage dynamics.

  14. First principles molecular dynamics of metal/water interfaces under bias potential

    Science.gov (United States)

    Pedroza, Luana; Brandimarte, Pedro; Rocha, Alexandre; Fernandez-Serra, Marivi

    2014-03-01

    Understanding the interaction of the water-metal system at an atomic level is extremely important in electrocatalysts for fuel cells, photocatalysis among other systems. The question of the interface energetics involves a detailed study of the nature of the interactions between water-water and water-substrate. A first principles description of all components of the system is the most appropriate methodology in order to advance understanding of electrochemically processes. In this work we describe, using first principles molecular dynamics simulations, the dynamics of a combined surface(Au and Pd)/water system both in the presence and absence of an external bias potential applied to the electrodes, as one would come across in electrochemistry. This is accomplished using a combination of density functional theory (DFT) and non-equilibrium Green's functions methods (NEGF), thus accounting for the fact that one is dealing with an out-of-equilibrium open system, with and without van der Waals interactions. DOE Early Career Award No. DE-SC0003871.

  15. Dynamic impedance model of the skin-electrode interface for transcutaneous electrical stimulation.

    Directory of Open Access Journals (Sweden)

    José Luis Vargas Luna

    Full Text Available Transcutaneous electrical stimulation can depolarize nerve or muscle cells applying impulses through electrodes attached on the skin. For these applications, the electrode-skin impedance is an important factor which influences effectiveness. Various models describe the interface using constant or current-depending resistive-capacitive equivalent circuit. Here, we develop a dynamic impedance model valid for a wide range stimulation intensities. The model considers electroporation and charge-dependent effects to describe the impedance variation, which allows to describe high-charge pulses. The parameters were adjusted based on rectangular, biphasic stimulation pulses generated by a stimulator, providing optionally current or voltage-controlled impulses, and applied through electrodes of different sizes. Both control methods deliver a different electrical field to the tissue, which is constant throughout the impulse duration for current-controlled mode or have a very current peak for voltage-controlled. The results show a predominant dependence in the current intensity in the case of both stimulation techniques that allows to keep a simple model. A verification simulation using the proposed dynamic model shows coefficient of determination of around 0.99 in both stimulation types. The presented method for fitting electrode-skin impedance can be simple extended to other stimulation waveforms and electrode configuration. Therefore, it can be embedded in optimization algorithms for designing electrical stimulation applications even for pulses with high charges and high current spikes.

  16. Measuring Dynamic Signals with Direct Sensor-to-Microcontroller Interfaces Applied to a Magnetoresistive Sensor

    Directory of Open Access Journals (Sweden)

    Ernesto Sifuentes

    2017-05-01

    Full Text Available This paper evaluates the performance of direct interface circuits (DIC, where the sensor is directly connected to a microcontroller, when a resistive sensor subjected to dynamic changes is measured. The theoretical analysis provides guidelines for the selection of the components taking into account both the desired resolution and the bandwidth of the input signal. Such an analysis reveals that there is a trade-off between the sampling frequency and the resolution of the measurement, and this depends on the selected value of the capacitor that forms the RC circuit together with the sensor resistance. This performance is then experimentally proved with a DIC measuring a magnetoresistive sensor exposed to a magnetic field of different frequencies, amplitudes, and waveforms. A sinusoidal magnetic field up to 1 kHz can be monitored with a resolution of eight bits and a sampling frequency of around 10 kSa/s. If a higher resolution is desired, the sampling frequency has to be lower, thus limiting the bandwidth of the dynamic signal under measurement. The DIC is also applied to measure an electrocardiogram-type signal and its QRS complex is well identified, which enables the estimation, for instance, of the heart rate.

  17. Measuring Dynamic Signals with Direct Sensor-to-Microcontroller Interfaces Applied to a Magnetoresistive Sensor.

    Science.gov (United States)

    Sifuentes, Ernesto; Gonzalez-Landaeta, Rafael; Cota-Ruiz, Juan; Reverter, Ferran

    2017-05-18

    This paper evaluates the performance of direct interface circuits (DIC), where the sensor is directly connected to a microcontroller, when a resistive sensor subjected to dynamic changes is measured. The theoretical analysis provides guidelines for the selection of the components taking into account both the desired resolution and the bandwidth of the input signal. Such an analysis reveals that there is a trade-off between the sampling frequency and the resolution of the measurement, and this depends on the selected value of the capacitor that forms the RC circuit together with the sensor resistance. This performance is then experimentally proved with a DIC measuring a magnetoresistive sensor exposed to a magnetic field of different frequencies, amplitudes, and waveforms. A sinusoidal magnetic field up to 1 kHz can be monitored with a resolution of eight bits and a sampling frequency of around 10 kSa/s. If a higher resolution is desired, the sampling frequency has to be lower, thus limiting the bandwidth of the dynamic signal under measurement. The DIC is also applied to measure an electrocardiogram-type signal and its QRS complex is well identified, which enables the estimation, for instance, of the heart rate.

  18. Molecular dynamics simulation of damage cascade creation in SiC composites containing SiC/graphite interface

    Energy Technology Data Exchange (ETDEWEB)

    Wallace, Joseph; Chen, Di; Wang, Jing; Shao, Lin, E-mail: lshao@tamu.edu

    2013-07-15

    Silicon carbide composites have been investigated for their use as structural materials for advanced nuclear reactor designs. Although the composites have significantly enhanced mechanical properties and structure integrity, there is little known about the behavior of defects in the presence of a graphite-silicon carbide interface. In this study, molecular dynamics simulations have been used to model defect creation and clustering in a composite containing a SiC/graphite interface. Evolution of displacements as a function of time were studied and compared to bulk SiC. The results show that the first a few SiC atomic layers closest to the interface are easily damaged. However, beyond these first few atomic layers the system appears to be unaffected by the SiC interface.

  19. Unfolding the Knowledge and Power Dynamics of the "Farmers-Rural Extensionists" Interface in North-Eastern Argentina

    Science.gov (United States)

    Landini, Fernando

    2016-01-01

    Purpose: In this paper, the knowledge dynamics of the farmer-rural extensionist' interface were explored from extensionists' perspective with the aim of understanding the matchmaking processes between supply and demand of extension services at the micro-level. Design/methodology/approach: Forty semi-structured interviews were conducted with…

  20. MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

    KAUST Repository

    Abdel-Azeim, Safwat

    2014-05-06

    Background: Molecular Dynamics ( MD) simulations of protein complexes suffer from the lack of specific tools in the analysis step. Analyses of MD trajectories of protein complexes indeed generally rely on classical measures, such as the RMSD, RMSF and gyration radius, conceived and developed for single macromolecules. As a matter of fact, instead, researchers engaged in simulating the dynamics of a protein complex are mainly interested in characterizing the conservation/variation of its biological interface. Results: On these bases, herein we propose a novel approach to the analysis of MD trajectories or other conformational ensembles of protein complexes, MDcons, which uses the conservation of inter-residue contacts at the interface as a measure of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility, we used this novel approach to study two protein-protein complexes with interfaces of comparable size and both dominated by hydrophilic interactions, but having binding affinities at the extremes of the experimental range. MDcons is demonstrated to be extremely useful to analyse the MD trajectories of the investigated complexes, adding important insight into the dynamic behavior of their biological interface. Conclusions: MDcons specifically allows the user to highlight and characterize the dynamics of the interface in protein complexes and can thus be used as a complementary tool for the analysis of MD simulations of both experimental and predicted structures of protein complexes.

  1. Dynamic surface tension and adsorption mechanism of surfactin biosurfactant at the air-water interface.

    Science.gov (United States)

    Onaizi, Sagheer A

    2018-03-01

    The dynamic adsorption of the anionic biosurfactant, surfactin, at the air-water interface has been investigated in this work and compared to those of two synthetic surfactants: the anionic sodium dodecylbenzenesulfonate (SDBS) and the nonionic octaethylene glycol monotetradecyl ether (C 14 E 8 ). The results revealed that surfactin adsorption at the air-water interface is purely controlled by diffusion mechanism at the initial stage of the adsorption process (i.e., [Formula: see text]), but shifts towards a mixed diffusion-barrier mechanism when surface tension approaches equilibrium (i.e., [Formula: see text]) due to the development of an energy barrier for adsorption. Such energy barrier has been found to be a function of the surfactin bulk concentration (increases with increasing surfactin concentration) and it is estimated to be in the range of 1.8-9.5 kJ/mol. Interestingly, such a trend (pure diffusion-controlled mechanism at [Formula: see text] and mixed diffusion-barrier mechanism at [Formula: see text]) has been also observed for the nonionic C 14 E 8 surfactant. Unlike the pure diffusion-controlled mechanism of the initial surfactin adsorption, which was the case in the presence and the absence of the sodium ion (Na + ), SDBS showed a mixed diffusion-barrier controlled at both short and long time, with an energy barrier of 3.0-9.0 and 3.8-18.0 kJ/mol, respectively. Such finding highlights the nonionic-like adsorption mechanism of surfactin despite its negative charge.

  2. Dynamic MR imaging of pancreatic cancer

    International Nuclear Information System (INIS)

    Akaki, Shiro; Kohno, Yoshihiro; Gohbara, Hideo

    1994-01-01

    Dynamic MRI was performed on 21 patients with pancreatic duct cell carcinoma. Turbo-FLASH or FLASH3D was performed immediately following rapid bolus injection of gadopentetate dimeglumine, and these FLASH images and conventional spin echo images were evaluated about detectability of the lesion. All images were classified into three groups of detectability of the lesion ; good, fair, and poor. On T 1 weighted image, 23% of cases were 'good' and 48% were evaluated as 'fair'. On the other hand, on dynamic MRI, 62% of cases were 'good' and 33% of cases were evaluated as 'fair'. Both T 2 weighted image and enhanced T 1 weighted image were not useful for depiction of the lesion. Direct comparison between T 1 weighted image and dynamic MRI was also done. In 55% of cases, dynamic MRI was superior to T 1 weighted image and in 40% of cases, dynamic MRI was equal to T 1 weighted image. Thus, dynamic MRI was superior to conventional spin echo images for detection of duct cell carcinoma. In 17 patients of duct cell carcinoma who underwent FLASH3D, contrast/noise ratio (CNR) was calculated before and after injection of gadopentetate dimeglumine. The absolute value of CNR became significantly larger by injection of contrast material. In nine resectable pancreatic carcinomas, two cases of INF α and two cases of medullary type were well depicted. It was concluded that dynamic MRI was useful for evaluation of pancreatic carcinoma. (author)

  3. Dynamic Testing of Signal Transduction Deregulation During Breast Cancer Initiation

    Science.gov (United States)

    2012-07-01

    Std. Z39.18 Victoria Seewaldt, M.D. Dynamic Testing of Signal Transduction Deregulation During Breast Cancer Initiation Duke University Durham...attomole- zeptomole range. Internal dilution curves insure a high-dynamic calibration range. DU -26 8L DU -26 6L DU -29 5R DU -22 9.2 L DU...3: Nanobiosensor technology is translated to test for pathway deregulation in RPFNA cytology obtained from 10 high-risk women with cytological

  4. Quantitative assessment of dynamic PET imaging data in cancer imaging.

    Science.gov (United States)

    Muzi, Mark; O'Sullivan, Finbarr; Mankoff, David A; Doot, Robert K; Pierce, Larry A; Kurland, Brenda F; Linden, Hannah M; Kinahan, Paul E

    2012-11-01

    Clinical imaging in positron emission tomography (PET) is often performed using single-time-point estimates of tracer uptake or static imaging that provides a spatial map of regional tracer concentration. However, dynamic tracer imaging can provide considerably more information about in vivo biology by delineating both the temporal and spatial pattern of tracer uptake. In addition, several potential sources of error that occur in static imaging can be mitigated. This review focuses on the application of dynamic PET imaging to measuring regional cancer biologic features and especially in using dynamic PET imaging for quantitative therapeutic response monitoring for cancer clinical trials. Dynamic PET imaging output parameters, particularly transport (flow) and overall metabolic rate, have provided imaging end points for clinical trials at single-center institutions for years. However, dynamic imaging poses many challenges for multicenter clinical trial implementations from cross-center calibration to the inadequacy of a common informatics infrastructure. Underlying principles and methodology of PET dynamic imaging are first reviewed, followed by an examination of current approaches to dynamic PET image analysis with a specific case example of dynamic fluorothymidine imaging to illustrate the approach. Copyright © 2012 Elsevier Inc. All rights reserved.

  5. Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

    Science.gov (United States)

    Droghetti, Andrea; Thielen, Philip; Rungger, Ivan; Haag, Norman; Großmann, Nicolas; Stöckl, Johannes; Stadtmüller, Benjamin; Aeschlimann, Martin; Sanvito, Stefano; Cinchetti, Mirko

    2016-08-01

    Spin filtering at organic-metal interfaces is often determined by the details of the interaction between the organic molecules and the inorganic magnets used as electrodes. Here we demonstrate a spin-filtering mechanism based on the dynamical spin relaxation of the long-living interface states formed by the magnet and weakly physisorbed molecules. We investigate the case of Alq3 on Co and, by combining two-photon photoemission experiments with electronic structure theory, show that the observed long-time spin-dependent electron dynamics is driven by molecules in the second organic layer. The interface states formed by physisorbed molecules are not spin-split, but acquire a spin-dependent lifetime, that is the result of dynamical spin-relaxation driven by the interaction with the Co substrate. Such spin-filtering mechanism has an important role in the injection of spin-polarized carriers across the interface and their successive hopping diffusion into successive molecular layers of molecular spintronics devices.

  6. Flare Ribbons Approach Observed by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ting; Zhang, Jun; Hou, Yijun, E-mail: liting@nao.cas.cn [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2017-10-10

    We report flare ribbons approach (FRA) during a multiple-ribbon M-class flare on 2015 November 4 in NOAA AR 12443, obtained by the Interface Region Imaging Spectrograph and the Solar Dynamics Observatory. The flare consisted of a pair of main ribbons and two pairs of secondary ribbons. The two pairs of secondary ribbons were formed later than the appearance of the main ribbons, with respective time delays of 15 and 19 minutes. The negative-polarity main ribbon spread outward faster than the first secondary ribbon with the same polarity in front of it, and thus the FRA was generated. Just before their encounter, the main ribbon was darkening drastically and its intensity decreased by about 70% in 2 minutes, implying the suppression of main-phase reconnection that produced two main ribbons. The FRA caused the deflection of the main ribbon to the direction of secondary ribbon with a deflection angle of about 60°. A post-approach arcade was formed about 2 minutes later and the downflows were detected along the new arcade with velocities of 35–40 km s{sup −1}, indicative of the magnetic restructuring during the process of FRA. We suggest that there are three topological domains with footpoints outlined by the three pairs of ribbons. Close proximity of these domains leads to deflection of the ribbons, which is in agreement with the magnetic field topology.

  7. Boostream: a dynamic fluid flow process to assemble nanoparticles at liquid interface

    Science.gov (United States)

    Delléa, Olivier; Lebaigue, Olivier

    2017-12-01

    CEA-LITEN develops an original process called Boostream® to manipulate, assemble and connect micro- or nanoparticles of various materials, sizes, shapes and functions to obtain monolayer colloidal crystals (MCCs). This process uses the upper surface of a liquid film flowing down a ramp to assemble particles in a manner that is close to the horizontal situation of a Langmuir-Blodgett film construction. In presence of particles at the liquid interface, the film down-flow configuration exhibits an unusual hydraulic jump which results from the fluid flow accommodation to the particle monolayer. In order to master our process, the fluid flow has been modeled and experimentally characterized by optical means, such as with the moiré technique that consists in observing the reflection of a succession of periodic black-and-red fringes on the liquid surface mirror. The fringe images are deformed when reflected by the curved liquid surface associated with the hydraulic jump, the fringe deformation being proportional to the local slope of the surface. This original experimental setup allowed us to get the surface profile in the jump region and to measure it along with the main process parameters (liquid flow rate, slope angle, temperature sensitive fluid properties such as dynamic viscosity or surface tension, particle sizes). This work presents the experimental setup and its simple model, the different experimental characterization techniques used and will focus on the way the hydraulic jump relies on the process parameters.

  8. BMI cyberworkstation: enabling dynamic data-driven brain-machine interface research through cyberinfrastructure.

    Science.gov (United States)

    Zhao, Ming; Rattanatamrong, Prapaporn; DiGiovanna, Jack; Mahmoudi, Babak; Figueiredo, Renato J; Sanchez, Justin C; Príncipe, José C; Fortes, José A B

    2008-01-01

    Dynamic data-driven brain-machine interfaces (DDDBMI) have great potential to advance the understanding of neural systems and improve the design of brain-inspired rehabilitative systems. This paper presents a novel cyberinfrastructure that couples in vivo neurophysiology experimentation with massive computational resources to provide seamless and efficient support of DDDBMI research. Closed-loop experiments can be conducted with in vivo data acquisition, reliable network transfer, parallel model computation, and real-time robot control. Behavioral experiments with live animals are supported with real-time guarantees. Offline studies can be performed with various configurations for extensive analysis and training. A Web-based portal is also provided to allow users to conveniently interact with the cyberinfrastructure, conducting both experimentation and analysis. New motor control models are developed based on this approach, which include recursive least square based (RLS) and reinforcement learning based (RLBMI) algorithms. The results from an online RLBMI experiment shows that the cyberinfrastructure can successfully support DDDBMI experiments and meet the desired real-time requirements.

  9. Molecular Dynamics Simulation Connections and Mechanical Properties of Cu/Al Explosion Shock Interface

    Directory of Open Access Journals (Sweden)

    ZHANG Yan

    2017-10-01

    Full Text Available Based on the molecular dynamics (MD method, transient explosive welding process of Cu/Al junction point was revealed from the microscopic aspect, and mechanical properties and machinability of the Cu/Al nano-weldment were studied. The results show that kinetic energy is converted into internal energy in the system after the collision. The heterogeneous atoms penetrate into each other and the diffusion effect of copper atoms is better than aluminium atoms. The elastic modulus of the nano-weldment is 64.56 GPa, which is between copper's and aluminium's; however, its yield strength is less than those of the two monocrystals. Interactions between dislocations and disordered lattices cause the stress strengthening in the plastic deformation stage, which causes that the stress values of the weldment is larger than those of the two monocrystals. This strengthening mechanism is also reflected in the cutting process, and the weldment has the highest average cutting force 117.80 nN. A mass of dislocations nucleate in the disordered lattice areas of the weldment, and they spread at 45¯ to the cutting direction. However, dislocations pile up when their propagation is hindered by the disordered lattices and interface, which leads to the work hardening effect.

  10. Molecular dynamics simulations of structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces.

    Science.gov (United States)

    He, Guangzhi; Zhang, Meiyi; Zhou, Qin; Pan, Gang

    2015-09-01

    Concentration and salinity conditions are the dominant environmental factors affecting the behavior of perfluorinated compounds (PFCs) on the surfaces of a variety of solid matrices (suspended particles, sediments, and natural minerals). However, the mechanism has not yet been examined at molecular scales. Here, the structural transformation of perfluorooctane sulfonate (PFOS) at water/rutile interfaces induced by changes of the concentration level of PFOS and salt condition was investigated using molecular dynamics (MD) simulations. At low and intermediate concentrations all PFOS molecules directly interacted with the rutile (110) surface mainly by the sulfonate headgroups through electrostatic attraction, yielding a typical monolayer structure. As the concentration of PFOS increased, the molecules aggregated in a complex multi-layered structure, where an irregular assembling configuration was adsorbed on the monolayer structure by the van der Waals interactions between the perfluoroalkyl chains. When adding CaCl2 to the system, the multi-layered structure changed to a monolayer again, indicating that the addition of CaCl2 enhanced the critical concentration value to yield PFOS multilayer assemblies. The divalent Ca(2+) substituted for monovalent K(+) as the bridging counterion in PFOS adsorption. MD simulation may trigger wide applications in study of perfluorinated compounds (PFCs) from atomic/molecular scale. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. MDTRA: a molecular dynamics trajectory analyzer with a graphical user interface.

    Science.gov (United States)

    Popov, Alexander V; Vorobjev, Yury N; Zharkov, Dmitry O

    2013-02-05

    Most of existing software for analysis of molecular dynamics (MD) simulation results is based on command-line, script-guided processes that require the researchers to have an idea about programming language constructions used, often applied to the one and only product. Here, we describe an open-source cross-platform program, MD Trajectory Reader and Analyzer (MDTRA), that performs a large number of MD analysis tasks assisted with a graphical user interface. The program has been developed to facilitate the process of search and visualization of results. MDTRA can handle trajectories as sets of protein data bank files and presents tools and guidelines to convert some other trajectory formats into such sets. The parameters analyzed by MDTRA include interatomic distances, angles, dihedral angles, angles between planes, one-dimensional and two-dimensional root-mean-square deviation, solvent-accessible area, and so on. As an example of using the program, we describe the application of MDTRA to analyze the MD of formamidopyrimidine-DNA glycosylase, a DNA repair enzyme from Escherichia coli. Copyright © 2012 Wiley Periodicals, Inc.

  12. Structure and Dynamics of Cool Flare Loops Observed by the Interface Region Imaging Spectrograph

    Energy Technology Data Exchange (ETDEWEB)

    Mikuła, K.; Berlicki, A. [Astronomical Institute, University of Wrocław, Kopernika 11, 51–622 Wrocław (Poland); Heinzel, P.; Liu, W., E-mail: mikula@astro.uni.wroc.pl [Astronomical Institute, The Czech Academy of Sciences, 25165 Ondřejov (Czech Republic)

    2017-08-10

    Flare loops were well observed with the Interface Region Imaging Spectrograph ( IRIS ) during the gradual phase of two solar flares on 2014 March 29 and 2015 June 22. Cool flare loops are visible in various spectral lines formed at chromospheric and transition-region temperatures and exhibit large downflows which correspond to the standard scenario. The principal aim of this work is to analyze the structure and dynamics of cool flare loops observed in Mg ii lines. Synthetic profiles of the Mg ii h line are computed using the classical cloud model and assuming a uniform background intensity. In this paper, we study novel IRIS NUV observations of such loops in Mg ii h and k lines and also show the behavior of hotter lines detected in the FUV channel. We obtained the spatial evolution of the velocities: near the loop top, the flow velocities are small and they are increasing toward the loop legs. Moreover, from slit-jaw image (SJI) movies, we observe some plasma upflows into the loops, which are also detectable in Mg ii spectra. The brightness of the loops systematically decreases with increasing flow velocity, and we ascribe this to the effect of Doppler dimming, which works for Mg ii lines. Emission profiles of Mg ii were found to be extremely broad, and we explain this through the large unresolved non-thermal motions.

  13. Molecular dynamics study of methane hydrate formation at a water/methane interface.

    Science.gov (United States)

    Zhang, Junfang; Hawtin, R W; Yang, Ye; Nakagava, Edson; Rivero, M; Choi, S K; Rodger, P M

    2008-08-28

    We present molecular dynamics simulation results of a liquid water/methane interface, with and without an oligomer of poly(methylaminoethylmethacrylate), PMAEMA. PMAEMA is an active component of a commercial low dosage hydrate inhibitor (LDHI). Simulations were performed in the constant NPT ensemble at temperatures of 220, 235, 240, 245, and 250 K and a pressure of 300 bar. The simulations show the onset of methane hydrate growth within 30 ns for temperatures below 245 K in the methane/water systems; at 240 K there is an induction period of ca. 20 ns, but at lower temperatures growth commences immediately. The simulations were analyzed to calculate hydrate content, the propensity for hydrogen bond formation, and how these were affected by both temperature and the presence of the LDHI. As expected, both the hydrogen bond number and hydrate content decreased with increasing temperature, though little difference was observed between the lowest two temperatures considered. In the presence of PMAEMA, the temperature below which sustained hydrate growth occurred was observed to decrease. Some of the implications for the role of PMAEMA in LDHIs are discussed.

  14. LiGRO: a graphical user interface for protein-ligand molecular dynamics.

    Science.gov (United States)

    Kagami, Luciano Porto; das Neves, Gustavo Machado; da Silva, Alan Wilter Sousa; Caceres, Rafael Andrade; Kawano, Daniel Fábio; Eifler-Lima, Vera Lucia

    2017-10-04

    To speed up the drug-discovery process, molecular dynamics (MD) calculations performed in GROMACS can be coupled to docking simulations for the post-screening analyses of large compound libraries. This requires generating the topology of the ligands in different software, some basic knowledge of Linux command lines, and a certain familiarity in handling the output files. LiGRO-the python-based graphical interface introduced here-was designed to overcome these protein-ligand parameterization challenges by allowing the graphical (non command line-based) control of GROMACS (MD and analysis), ACPYPE (ligand topology builder) and PLIP (protein-binder interactions monitor)-programs that can be used together to fully perform and analyze the outputs of complex MD simulations (including energy minimization and NVT/NPT equilibration). By allowing the calculation of linear interaction energies in a simple and quick fashion, LiGRO can be used in the drug-discovery pipeline to select compounds with a better protein-binding interaction profile. The design of LiGRO allows researchers to freely download and modify the software, with the source code being available under the terms of a GPLv3 license from http://www.ufrgs.br/lasomfarmacia/ligro/ .

  15. Investigating plume dynamics at the ocean-glacier interface with turbulence profiling and autonomous vessels

    Science.gov (United States)

    Jackson, R. H.; Nash, J. D.; Sutherland, D. A.; Amundson, J. M.; Kienholz, C.; Skyllingstad, E. D.; Motyka, R. J.

    2017-12-01

    The exchanges of heat and freshwater at tidewater glacier termini are modulated by small-scale turbulent processes. However, few observations have been obtained near the ocean-glacier interface, limiting our ability to quantify turbulent fluxes or test melt parameterizations in ocean-glacier models. Here, we explore the turbulent plume dynamics at LeConte Glacier, Alaska with three extensive field campaigns in May, August and September (2016-17). Two autonomous vessels collected repeat transects of velocity and water properties near the glacier, often within 20 m of the terminus. Concurrent shipboard surveying measured turbulence with a vertical microstructure profiler, along with water properties and velocity. These high-resolution surveys provide a 3D view of the circulation and allow us to quantify turbulent fluxes in the near-glacier region. We observe two regimes at the terminus: an energetic upwelling plume driven by subglacial discharge at a persistent location, and submarine melt-driven convection along other parts of the terminus. We trace the evolution of the subglacial discharge plume as it flows away from the glacier, from an initial stage of vigorous mixing to a more quiescent outflow downstream. Resolving these spatial patterns of upwelling and mixing near glaciers is a key step towards understanding submarine melt rates and glacial fjord circulation.

  16. Dynamics of Dangling Od-Stretch at the Air/water Interface by Heterodyne-Detected Sfg Spectroscopy

    Science.gov (United States)

    Stiopkin, I. V.; Weeraman, C.; Shalhout, F.; Benderskii, A. V.

    2009-06-01

    SFG spectra of dangling OD-stretch at the air/water interface contain information on vibrational dephasing dynamics, ultrafast reorientational molecular motion, and vibrational energy transfer. To better separate these processes we conducted heterodyne-detected SFG experiments to measure real and imaginary contributions of the SFG spectrum of the dangling OD-stretch at the air/D_2O interface for SSP, PPP, and SPS polarizations. Variations in the temporal profiles of the SFG signals for these three polarizations will be also discussed.

  17. Brain-computer interface analysis of a dynamic visuo-motor task.

    Science.gov (United States)

    Logar, Vito; Belič, Aleš

    2011-01-01

    The area of brain-computer interfaces (BCIs) represents one of the more interesting fields in neurophysiological research, since it investigates the development of the machines that perform different transformations of the brain's "thoughts" to certain pre-defined actions. Experimental studies have reported some successful implementations of BCIs; however, much of the field still remains unexplored. According to some recent reports the phase coding of informational content is an important mechanism in the brain's function and cognition, and has the potential to explain various mechanisms of the brain's data transfer, but it has yet to be scrutinized in the context of brain-computer interface. Therefore, if the mechanism of phase coding is plausible, one should be able to extract the phase-coded content, carried by brain signals, using appropriate signal-processing methods. In our previous studies we have shown that by using a phase-demodulation-based signal-processing approach it is possible to decode some relevant information on the current motor action in the brain from electroencephalographic (EEG) data. In this paper the authors would like to present a continuation of their previous work on the brain-information-decoding analysis of visuo-motor (VM) tasks. The present study shows that EEG data measured during more complex, dynamic visuo-motor (dVM) tasks carries enough information about the currently performed motor action to be successfully extracted by using the appropriate signal-processing and identification methods. The aim of this paper is therefore to present a mathematical model, which by means of the EEG measurements as its inputs predicts the course of the wrist movements as applied by each subject during the task in simulated or real time (BCI analysis). However, several modifications to the existing methodology are needed to achieve optimal decoding results and a real-time, data-processing ability. The information extracted from the EEG could

  18. A Method to Simulate Linear Stability of Impulsively Accelerated Density Interfaces in Ideal-MHD and Gas Dynamics

    International Nuclear Information System (INIS)

    Samtaney, Ravi

    2009-01-01

    We present a numerical method to solve the linear stability of impulsively accelerated density interfaces in two dimensions such as those arising in the Richtmyer-Meshkov instability. The method uses an Eulerian approach, and is based on an unwind method to compute the temporally evolving base state and a flux vector splitting method for the perturbations. The method is applicable to either gas dynamics or magnetohydrodynamics. Numerical examples are presented for cases in which a hydrodynamic shock interacts with a single or double density interface, and a doubly shocked single density interface. Convergence tests show that the method is spatially second order accurate for smooth flows, and between first and second order accurate for flows with shocks

  19. Kapitza thermal conductance at the interface between Lennard-Jones crystals using non-equilibrium molecular dynamics simulations

    International Nuclear Information System (INIS)

    Merabia, Samy; Termentzidis, Konstantinos

    2012-01-01

    We characterize the thermal Kapitza conductance between Lennard-Jones solids using non-equilibrium molecular dynamics simulations. We consider a series of perfect interfaces between mass-mismatched solids. We show that both the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) fail to predict the interfacial conductance even for large acoustic mismatched solids. This poor agreement may be explained by the use of equilibrium distributions of phonons in the expression of the conductance. On the other hand, we show that an extension of AMM taking into account the out-of-equilibrium phonon distribution on both sides of the interface leads to a good agreement with the simulation results, even for interfaces between almost similar materials. This opens the way to understand interfacial heat transport across real semi-conductors and dielectrics.

  20. Dynamic mapping of genes controlling cancer stem cell proliferation

    Directory of Open Access Journals (Sweden)

    Zhong eWang

    2012-05-01

    Full Text Available The growing evidence that cancer originates from stem cells holds a great promise to eliminate this disease by designing specific drug therapies for removing cancer stem cells. Translation of this knowledge into predictive tests for the clinic is hampered due to the lack of methods to discriminate cancer stem cells from non-cancer stem cells. Here, we address this issue by describing a conceptual strategy for identifying the genetic origins of cancer stem cells. The strategy incorporates a high-dimensional group of differential equations that characterizes the proliferation, differentiation, and reprogramming of cancer stem cells in a dynamic cellular and molecular system. The deployment of robust mathematical models will help uncover and explain many still unknown aspects of cell behavior, tissue function, and network organization related to the formation and division of cancer stem cells. The statistical method developed allows biologically meaningful hypotheses about the genetic control mechanisms of carcinogenesis and metastasis to be tested in a quantitative manner.

  1. Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

    Science.gov (United States)

    Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

    2017-09-14

    The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

  2. DYNAMICS IN SUNSPOT UMBRA AS SEEN IN NEW SOLAR TELESCOPE AND INTERFACE REGION IMAGING SPECTROGRAPH DATA

    Energy Technology Data Exchange (ETDEWEB)

    Yurchyshyn, V.; Abramenko, V. [Big Bear Solar Observatory, New Jersey Institute of Technology, Big Bear City, CA 92314 (United States); Kilcik, A. [Department of Space Science and Technologies, Akdeniz University, 07058 Antalya (Turkey)

    2015-01-10

    We analyze sunspot oscillations using Interface Region Imaging Spectrograph (IRIS) slit-jaw and spectral data and narrow-band chromospheric images from the New Solar Telescope (NST) for the main sunspot in NOAA AR 11836. We report that the difference between the shock arrival times as measured by the Mg II k 2796.35 Å and Si IV 1393.76 Å line formation levels changes during the observed period, and peak-to-peak delays may range from 40 s to zero. The intensity of chromospheric shocks also displays long-term (about 20 min) variations. NST's high spatial resolution Hα data allowed us to conclude that, in this sunspot, umbral flashes (UFs) appeared in the form of narrow bright lanes stretched along the light bridges and around clusters of umbral bright points. The time series also suggested that UFs preferred to appear on the sunspot-center side of light bridges, which may indicate the existence of a compact sub-photospheric driver of sunspot oscillations. The sunspot's umbra as seen in the IRIS chromospheric and transition region data appears bright above the locations of light bridges and the areas where the dark umbra is dotted with clusters of umbral dots. Co-spatial and co-temporal data from the Atmospheric Imaging Assembly on board the Solar Dynamics Observatory showed that the same locations were associated with bright footpoints of coronal loops suggesting that the light bridges may play an important role in heating the coronal sunspot loops. Finally, the power spectra analysis showed that the intensity of chromospheric and transition region oscillations significantly vary across the umbra and with height, suggesting that umbral non-uniformities and the structure of sunspot magnetic fields may play a role in wave propagation and heating of umbral loops.

  3. Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions

    Science.gov (United States)

    Biswas, Rajib; Bagchi, Biman

    2018-01-01

    In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the

  4. Deriving quantitative dynamics information for proteins and RNAs using ROTDIF with a graphical user interface.

    Science.gov (United States)

    Berlin, Konstantin; Longhini, Andrew; Dayie, T Kwaku; Fushman, David

    2013-12-01

    To facilitate rigorous analysis of molecular motions in proteins, DNA, and RNA, we present a new version of ROTDIF, a program for determining the overall rotational diffusion tensor from single- or multiple-field nuclear magnetic resonance relaxation data. We introduce four major features that expand the program's versatility and usability. The first feature is the ability to analyze, separately or together, (13)C and/or (15)N relaxation data collected at a single or multiple fields. A significant improvement in the accuracy compared to direct analysis of R2/R1 ratios, especially critical for analysis of (13)C relaxation data, is achieved by subtracting high-frequency contributions to relaxation rates. The second new feature is an improved method for computing the rotational diffusion tensor in the presence of biased errors, such as large conformational exchange contributions, that significantly enhances the accuracy of the computation. The third new feature is the integration of the domain alignment and docking module for relaxation-based structure determination of multi-domain systems. Finally, to improve accessibility to all the program features, we introduced a graphical user interface that simplifies and speeds up the analysis of the data. Written in Java, the new ROTDIF can run on virtually any computer platform. In addition, the new ROTDIF achieves an order of magnitude speedup over the previous version by implementing a more efficient deterministic minimization algorithm. We not only demonstrate the improvement in accuracy and speed of the new algorithm for synthetic and experimental (13)C and (15)N relaxation data for several proteins and nucleic acids, but also show that careful analysis required especially for characterizing RNA dynamics allowed us to uncover subtle conformational changes in RNA as a function of temperature that were opaque to previous analysis.

  5. ToxPi Graphical User Interface 2.0: Dynamic exploration, visualization, and sharing of integrated data models.

    Science.gov (United States)

    Marvel, Skylar W; To, Kimberly; Grimm, Fabian A; Wright, Fred A; Rusyn, Ivan; Reif, David M

    2018-03-05

    Drawing integrated conclusions from diverse source data requires synthesis across multiple types of information. The ToxPi (Toxicological Prioritization Index) is an analytical framework that was developed to enable integration of multiple sources of evidence by transforming data into integrated, visual profiles. Methodological improvements have advanced ToxPi and expanded its applicability, necessitating a new, consolidated software platform to provide functionality, while preserving flexibility for future updates. We detail the implementation of a new graphical user interface for ToxPi (Toxicological Prioritization Index) that provides interactive visualization, analysis, reporting, and portability. The interface is deployed as a stand-alone, platform-independent Java application, with a modular design to accommodate inclusion of future analytics. The new ToxPi interface introduces several features, from flexible data import formats (including legacy formats that permit backward compatibility) to similarity-based clustering to options for high-resolution graphical output. We present the new ToxPi interface for dynamic exploration, visualization, and sharing of integrated data models. The ToxPi interface is freely-available as a single compressed download that includes the main Java executable, all libraries, example data files, and a complete user manual from http://toxpi.org .

  6. A study on dynamic evaluation methods for human-machine interfaces in advanced control rooms

    International Nuclear Information System (INIS)

    Park, Jin Kyun

    1998-02-01

    Extensive efforts have been performed to reveal factors that largely affect to the safety of nuclear power plants (NPPs). Among them, human factors were known as a dominant cause of a severe accident, such as Three Mile Island and Chernobyl accidents. Thus a lot of efforts to resolve human factors related problems have been spent, and one of these efforts is an advanced control room (ACR) design to enhance human performance and the safety of NPPs. There are two important trends in the design of ACRs. The first one is increasing automation level, and the second one is the development of computer based compact workstations for control room operations including intelligent operator aid systems. However, several problems have been reported when another factors are not properly incorporated into the design of ACRs. Among them, one of the most important factors that significantly affect to operator performance is the design of human machine interfaces (HMIs). Thus, HMI evaluation should be emphasized to ensure appropriateness of HMI designs and the safety of NPPs. In general, two kinds of evaluations have been frequently used to assess appropriateness of the proposed HMI design. The one is the static evaluation and the other is the dynamic evaluation. Here, the static evaluation is the one based on guidelines that are extracted from various researches on HMI designs. And the dynamic evaluation generally attempts to evaluate and predict human performance through a model that can describe cognitive behaviors of human or interactions between HMIs and human. However, the static evaluation seems to be inappropriate because it can't properly capture context of task environment that strongly affects to human performance. In addition, in case of dynamic evaluations, development of a model that can sufficiently describe interactions or cognitive behaviors of human operators is very arduous and laborious. To overcome these problems, dynamic evaluation methods that can

  7. Electronic structure and electron dynamics at an organic molecule/metal interface: interface states of tetra-tert-butyl-imine/Au(111)

    International Nuclear Information System (INIS)

    Hagen, Sebastian; Wolf, Martin; Tegeder, Petra; Luo Ying; Haag, Rainer

    2010-01-01

    Time- and angle-resolved two-photon photoemission (2PPE) spectroscopies have been used to investigated the electronic structure, electron dynamics and localization at the interface between tetra-tert-butyl imine (TBI) and Au(111). At a TBI coverage of one monolayer (ML), the two highest occupied molecular orbitals, HOMO and HOMO-1, are observed at an energy of -1.9 and -2.6 eV below the Fermi level (E F ), respectively, and coincide with the d-band features of the Au substrate. In the unoccupied electronic structure, the lowest unoccupied molecular orbital (LUMO) has been observed at 1.6 eV with respect to E F . In addition, two delocalized states that arise from the modified image potential at the TBI/metal interface have been identified. Their binding energies depend strongly on the adsorption structure of the TBI adlayer, which is coverage dependent in the submonolayer (≤1 ML) regime. Thus the binding energy of the lower interface state (IS) shifts from 3.5 eV at 1.0 ML to 4.0 eV at 0.5 ML, which is accompanied by a pronounced decrease in its lifetime from 100 fs to below 10 fs. This is a result of differences in the wave function overlap with electronic states of the Au(111) substrate at different binding energies. This study shows that in order to fully understand the electronic structure of organic adsorbates at metal surfaces, not only adsorbate- and substrate-induced electronic states have to be considered but also ISs, which are the result of a potential formed by the interaction between the adsorbate and the substrate.

  8. Further Validation of Simulated Dynamic Interface Testing Techniques as a Tool in the Forecasting of Air Vehicle Deck Limits

    Science.gov (United States)

    2010-01-01

    UAV Autonomy program which includes intelligent reasoning for autonomy, technologies to enhance see and avoid capabilities, object identification ...along the ship’s base recovery course (BRC). The pilot then flies toward the stern of the ship, aligning his approach path with the ship’s lineup line...quiescent point identification . CONCLUSIONS The primary goal for conducting dynamic interface analysis is to expand existing operating envelopes and

  9. Molecular dynamics study of kinetic boundary condition at an interface between a polyatomic vapor and its condensed phase

    OpenAIRE

    Ishiyama, Tatsuya; Yano, Takeru; Fujikawa, Shigeo

    2004-01-01

    The kinetic boundary condition for the Boltzmann equation at an interface between a polyatomic vapor and its liquid phase is investigated by the numerical method of molecular dynamics, with particular emphasis on the functional form of the evaporation part of the boundary condition, including the evaporation coefficient. The present study is an extension of a previous one for argon [Ishiyama, Yano, and Fujikawa, Phys. Fluids 16, 2899 (2004)] to water and methanol, typical examples of polyatom...

  10. Stem Cell Plasticity and Niche Dynamics in Cancer Progression.

    Science.gov (United States)

    Picco, Noemi; Gatenby, Robert A; Anderson, Alexander R A

    2017-03-01

    Cancer stem cells (CSCs) have been hypothesized to initiate and drive tumor growth and recurrence due to their self-renewal ability. If correct, this hypothesis implies that successful therapy must focus primarily on eradication of this CSC fraction. However, recent evidence suggests stemness is niche dependent and may represent one of many phenotypic states that can be accessed by many cancer genotypes when presented with specific environmental cues. A better understanding of the relationship of stemness to niche-related phenotypic plasticity could lead to alternative treatment strategies. Here, we investigate the role of environmental context in the expression of stem-like cell properties through in-silico simulation of ductal carcinoma. We develop a two-dimensional hybrid discrete-continuum cellular automata model to describe the single-cell scale dynamics of multicellular tissue formation. Through a suite of simulations, we investigate interactions between a phenotypically heterogeneous cancer cell population and a dynamic environment. We generate homeostatic ductal structures that consist of a mixture of stem and differentiated cells governed by both intracellular and environmental dynamics. We demonstrate that a wide spectrum of tumor-like histologies can result from these structures by varying microenvironmental parameters. Niche driven phenotypic plasticity offers a simple first-principle explanation for the diverse ductal structures observed in histological sections from breast cancer. Conventional models of carcinogenesis largely focus on mutational events. We demonstrate that variations in the environmental niche can produce intraductal cancers independent of genetic changes in the resident cells. Therapies targeting the microenvironmental niche may offer an alternative cancer prevention strategy.

  11. SketchyDynamics: A Library for the Development of Physics Simulation Applications with Sketch-Based Interfaces

    Directory of Open Access Journals (Sweden)

    Abílio Costa

    2013-09-01

    Full Text Available Sketch-based interfaces provide a powerful, natural and intuitive way for users to interact with an application. By combining a sketch-based interface with a physically simulated environment, an application offers the means for users to rapidly sketch a set of objects, like if they are doing it on piece of paper, and see how these objects behave in a simulation. In this paper we present SketchyDynamics, a library that intends to facilitate the creation of applications by rapidly providing them a sketch-based interface and physics simulation capabilities. SketchyDynamics was designed to be versatile and customizable but also simple. In fact, a simple application where the user draws objects and they are immediately simulated, colliding with each other and reacting to the specified physical forces, can be created with only 3 lines of code. In order to validate SketchyDynamics design choices, we also present some details of the usability evaluation that was conducted with a proof-of-concept prototype

  12. Hpm of Estrogen Model on the Dynamics of Breast Cancer

    Science.gov (United States)

    Govindarajan, A.; Balamuralitharan, S.; Sundaresan, T.

    2018-04-01

    We enhance a deterministic mathematical model involving universal dynamics on breast cancer with immune response. This is population model so includes Normal cells class, Tumor cells, Immune cells and Estrogen. The eects regarding Estrogen are below incorporated in the model. The effects show to that amount the arrival of greater Estrogen increases the danger over growing breast cancer. Furthermore, approximate solution regarding nonlinear differential equations is arrived by Homotopy Perturbation Method (HPM). Hes HPM is good and correct technique after solve nonlinear differential equation directly. Approximate solution learnt with the support of that method is suitable same as like the actual results in accordance with this models.

  13. Family history assessment for colorectal cancer (CRC) risk analysis - comparison of diagram- and questionnaire-based web interfaces.

    Science.gov (United States)

    Schultz, Michael; Seo, Steven Bohwan; Holt, Alec; Regenbrecht, Holger

    2015-11-18

    Colorectal cancer (CRC) has a high incidence, especially in New Zealand. The reasons for this are unknown. While most cancers develop sporadically, a positive family history, determined by the number and age at diagnosis of affected first and second degree relatives with CRC is one of the major factors, which may increase an individual's lifetime risk. Before a patient can be enrolled in a surveillance program a detailed assessment and documentation of the family history is important but time consuming and often inaccurate. The documentation is usually paper-based. Our aim was therefore to develop and validate the usability and efficacy of a web-based family history assessment tool for CRC suitable for the general population. The tool was also to calculate the risk and make a recommendation for surveillance. Two versions of an electronic assessment tool, diagram-based and questionnaire-based, were developed with the risk analysis and recommendations for surveillance based on the New Zealand Guidelines Group recommendations. Accuracy of our tool was tested prior to the study by comparing risk calculations based on family history by experienced gastroenterologists with the electronic assessment. The general public, visiting a local science fair were asked to use and comment on the usability of the two interfaces. Ninety people assessed and commented on the two interfaces. Both interfaces were effective in assessing the risk to develop CRC through their familial history for CRC. However, the questionnaire-based interface performed with significantly better satisfaction (p = 0.001) than the diagram-based interface. There was no difference in efficacy though. We conclude that a web-based questionnaire tool can assist in the accurate documentation and analysis of the family history relevant to determine the individual risk of CRC based on local guidelines. The calculator is now implemented and assessable through the web-page of a local charity for colorectal cancer

  14. Trimethylamine N-oxide (TMAO) and tert-butyl alcohol (TBA) at hydrophobic interfaces: insights from molecular dynamics simulations.

    Science.gov (United States)

    Fiore, Andrew; Venkateshwaran, Vasudevan; Garde, Shekhar

    2013-06-25

    TMAO, a potent osmolyte, and TBA, a denaturant, have similar molecular architecture but somewhat different chemistry. We employ extensive molecular dynamics simulations to quantify their behavior at vapor-water and octane-water interfaces. We show that interfacial structure-density and orientation-and their dependence on solution concentration are markedly different for the two molecules. TMAO molecules are moderately surface active and adopt orientations with their N-O vector approximately parallel to the aqueous interface. That is, not all methyl groups of TMAO at the interface point away from the water phase. In contrast, TBA molecules act as molecular amphiphiles, are highly surface active, and, at low concentrations, adopt orientations with their methyl groups pointing away and the C-O vector pointing directly into water. The behavior of TMAO at aqueous interfaces is only weakly dependent on its solution concentration, whereas that of TBA depends strongly on concentration. We show that this concentration dependence arises from their different hydrogen bonding capabilities-TMAO can only accept hydrogen bonds from water, whereas TBA can accept (donate) hydrogen bonds from (to) water or other TBA molecules. The ability to self-associate, particularly visible in TBA molecules in the interfacial layer, allows them to sample a broad range of orientations at higher concentrations. In light of the role of TMAO and TBA in biomolecular stability, our results provide a reference with which to compare their behavior near biological interfaces. Also, given the ubiquity of aqueous interfaces in biology, chemistry, and technology, our results may be useful in the design of interfacially active small molecules with the aim to control their orientations and interactions.

  15. Molecular dynamics simulation of self-driven solid state amorphization at Ni/Zr interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Fernandes, M.G. [Ecole Polytechnique, 91 - Palaiseau (France). Lab. des Solides Irradies]|[Massachusetts Inst. of Tech., Cambridge (United States). Dept. of Materials Science and Engineering; Pontikis, V. [Ecole Polytechnique, 91 - Palaiseau (France). Lab. des Solides Irradies

    1996-08-01

    We present results of an atomistic simulation study of a Ni/Zr heterophase interface. Our model is consistent with experiments and shows that the semi-coherent boundary is stable at finite temperatures and mixing does not occur. The introduction of free surfaces intercepting the hetero-interface allows for composition fluctuations to take place and trigger the mixing process. Interdiffusion proceeds and produces a disordered structure which propagates into the volume at the expense of the ordered phase. (orig.)

  16. Dynamic Distribution and Layouting of Model-Based User Interfaces in Smart Environments

    Science.gov (United States)

    Roscher, Dirk; Lehmann, Grzegorz; Schwartze, Veit; Blumendorf, Marco; Albayrak, Sahin

    The developments in computer technology in the last decade change the ways of computer utilization. The emerging smart environments make it possible to build ubiquitous applications that assist users during their everyday life, at any time, in any context. But the variety of contexts-of-use (user, platform and environment) makes the development of such ubiquitous applications for smart environments and especially its user interfaces a challenging and time-consuming task. We propose a model-based approach, which allows adapting the user interface at runtime to numerous (also unknown) contexts-of-use. Based on a user interface modelling language, defining the fundamentals and constraints of the user interface, a runtime architecture exploits the description to adapt the user interface to the current context-of-use. The architecture provides automatic distribution and layout algorithms for adapting the applications also to contexts unforeseen at design time. Designers do not specify predefined adaptations for each specific situation, but adaptation constraints and guidelines. Furthermore, users are provided with a meta user interface to influence the adaptations according to their needs. A smart home energy management system serves as running example to illustrate the approach.

  17. The influence of molecular interface modification on the charge dynamics of polymeric semiconductor:ZnO heterostructure

    Energy Technology Data Exchange (ETDEWEB)

    Rezasoltani, Elham, E-mail: elham.rezasoltani@umontreal.ca; Silva, Carlos [Département de physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec H3C 3J7 (Canada); Wang, Mingqing; Hill, Ian G. [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 4R2 (Canada)

    2014-08-21

    We demonstrate an enhancement of photocurrent in hybrid photovoltaic cells based on nanoparticles of zinc oxide (ZnO) and poly(3-hexylthiophene) (P3HT), through molecular interface modification with and without cis-bis(4,4′-dicarboxy-2,2′bipyridine) ruthenium (II) (N3-dye) and α-Sexithiophen-2-yl-phosphonic Acid (6TP) as interface modifiers. We identify the formation of long-lived polarons at P3HT:ZnO interface by means of quasi-steady-state photoinduced absorption (PIA) spectroscopy. Furthermore, by probing the pump-modulation-frequency-dependent PIA signal, we find that P3HT:ZnO-N3 and P3HT:ZnO-6TP exhibit more sharply decaying density with increasing modulation frequency, which is indicative of a longer average lifetime, approximating 1 ms as opposed to ∼0.2 ms without ZnO surface modification. This highlights the importance of the molecular interface modification in the steady-state polaron dynamics in hybrid solar cells.

  18. Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures

    Science.gov (United States)

    Tang, Cui-Ming; Chen, Xiao-Xu; Cheng, Xin-Lu; Zhang, Chao-Yang; Lu, Zhi-Peng

    2018-05-01

    The thermite reaction at Al/CuO nano-interfaces is investigated with ab initio molecular dynamics calculations in canonical ensemble at 500 K, 800 K, 1200 K and 1500 K, respectively. The reaction process and reaction products are analyzed in terms of chemical bonds, average charge, time constants and total potential energy. The activity of the reactants enhances with increasing temperature, which induces a faster thermite reaction. The alloy reaction obviously expands outward at Cu-rich interface of Al/CuO system, and the reaction between Al and O atoms obviously expands outward at O-rich interface as temperature increases. Different reaction products are found at the outermost layer of different interfaces in the Al/CuO system. In generally, the average charge of the outer layer aluminum atoms (i.e., Al1, Al2, Al5 and Al6) increases with temperature. The potential energy of Al/CuO system decreases significantly, which indicates that drastic exothermic reaction occurs at the Al/CuO system. This research enhances fundamental understanding in temperature effect on the thermite reaction at atomic level, which can potentially open new possibilities for its industrial application.

  19. Interface Si donor control to improve dynamic performance of AlGaN/GaN MIS-HEMTs

    Directory of Open Access Journals (Sweden)

    Liang Song

    2017-12-01

    Full Text Available In this letter, we have studied the performance of AlGaN/GaN metal-insulator-semiconductor high electron mobility transistors (MIS-HEMTs with different interface Si donor incorporation which is tuned during the deposition process of LPCVD-SiNx which is adopted as gate dielectric and passivation layer. Current collapse of the MIS-HEMTs without field plate is suppressed more effectively by increasing the SiH2Cl2/NH3 flow ratio and the normalized dynamic on-resistance (RON is reduced two orders magnitude after off-state VDS stress of 600 V for 10 ms. Through interface characterization, we have found that the interface deep-level traps distribution with high Si donor incorporation by increasing the SiH2Cl2/NH3 flow ratio is lowered. It’s indicated that the Si donors are most likely to fill and screen the deep-level traps at the interface resulting in the suppression of slow trapping process and the virtual gate effect. Although the Si donor incorporation brings about the increase of gate leakage current (IGS, no clear degradation of breakdown voltage can be seen by choosing appropriate SiH2Cl2/NH3 flow ratio.

  20. Molecular Dynamics Study of the Separation Behavior at the Interface between PVDF Binder and Copper Current Collector

    Directory of Open Access Journals (Sweden)

    Seungjun Lee

    2016-01-01

    Full Text Available In Li-ion batteries, the mechanical strengths at the interfaces of binder/particle and binder/current collector play an important role in maintaining the mechanical integrity of the composite electrode. In this work, the separation behaviors between polyvinylidene fluoride (PVDF binders and copper current collectors are studied in the opening and sliding modes using molecular dynamics (MD simulations. The simulation shows that the separation occurs inside the PVDF rather than at the interface due to the strong adhesion between PVDF and copper. This fracture behavior is different from the behavior of the PVDF/graphite basal plane that shows a clear separation at the interface. The results suggest that the adhesion strength of the PVDF/copper is stronger than that of the PVDF/graphite basal plane. The methodology used in MD simulation can directly evaluate the adhesion strength at the interfaces of various materials between binders, substrates, and particles at the atomic scales. The proposed method can therefore provide a guideline for the design of the electrode in order to enhance the mechanical integrity for better battery performance.

  1. Electronic structure and lattice dynamics at the interface of single layer FeSe and SrTiO3

    Science.gov (United States)

    Ahmed, Towfiq; Balatsky, Alexander; Zhu, Jian-Xin

    Recent discovery of high-temperature superconductivity with the superconducting energy gap opening at temperatures close to or above the liquid nitrogen boiling point in the single-layer FeSe grown on SrTiO3 has attracted significant interest. It suggests that the interface effects can be utilized to enhance the superconductivity. It has been shown recently that the coupling between the electrons in FeSe and vibrational modes at the interface play an important role. Here we report on a detailed study of electronic structure and lattice dynamics in the single-layer FeSe/SrTiO3 interface by using the state-of-art electronic structure method within the density functional theory. The nature of the vibrational modes at the interface and their coupling to the electronic degrees of freedom are analyzed. In addition, the effect of hole and electron doping in SrTiO3 on the electron-mode coupling strength is also considered. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. DOE at LANL under Contract No. DE-AC52-06NA25396, and was supported by the DOE Office of Basic Energy Sciences.

  2. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X.Z.; Yang, G.Q.; Xu, B.; Qi, C.; Kong, L.T., E-mail: konglt@sjtu.edu.cn; Li, J.F.

    2015-10-25

    Molecular dynamics simulations were performed to investigate the atomic structure and thermal stability of interfaces formed between amorphous Cu{sub 50}Zr{sub 50} matrix and embedding B2 CuZr nano-crystallites. The interfaces are found to be rather abrupt, and their widths show negligible dependence on the nano-crystallite size. Local atomic configuration in the interfacial region is dominated by geometry characterized by Voronoi polyhedra <0,5,2,6> and <0,4,4,6>, and the contents of these polyhedra also exhibit apparent size dependence, which in turn results in an increasing trend in the interfacial energy against the nano-crystallite size. Annealing of the interface models at elevated temperatures will also enrich these characterizing polyhedra. While when the temperature is as high as the glass transition temperature of the matrix, growth of the nano-crystallites will be appreciable. The growth activation energy also shows size dependence, which is lower for larger nano-crystallites, suggesting that large nano-crystallites are prone to grow upon thermal disturbance. - Highlights: • Special clusters characterizing the local geometry are abundant in the interfaces. • Their content varies with the size of the embedding nano-crystallite. • In turn, size dependences in interfacial thermodynamics and kinetics are observed.

  3. Interface Si donor control to improve dynamic performance of AlGaN/GaN MIS-HEMTs

    Science.gov (United States)

    Song, Liang; Fu, Kai; Zhang, Zhili; Sun, Shichuang; Li, Weiyi; Yu, Guohao; Hao, Ronghui; Fan, Yaming; Shi, Wenhua; Cai, Yong; Zhang, Baoshun

    2017-12-01

    In this letter, we have studied the performance of AlGaN/GaN metal-insulator-semiconductor high electron mobility transistors (MIS-HEMTs) with different interface Si donor incorporation which is tuned during the deposition process of LPCVD-SiNx which is adopted as gate dielectric and passivation layer. Current collapse of the MIS-HEMTs without field plate is suppressed more effectively by increasing the SiH2Cl2/NH3 flow ratio and the normalized dynamic on-resistance (RON) is reduced two orders magnitude after off-state VDS stress of 600 V for 10 ms. Through interface characterization, we have found that the interface deep-level traps distribution with high Si donor incorporation by increasing the SiH2Cl2/NH3 flow ratio is lowered. It's indicated that the Si donors are most likely to fill and screen the deep-level traps at the interface resulting in the suppression of slow trapping process and the virtual gate effect. Although the Si donor incorporation brings about the increase of gate leakage current (IGS), no clear degradation of breakdown voltage can be seen by choosing appropriate SiH2Cl2/NH3 flow ratio.

  4. Dynamic propagation of a weak-discontinuous interface crack between two dissimilar functionally graded layers under anti-plane shear

    International Nuclear Information System (INIS)

    Shin, Jeong Woo; Lee, Young Shin

    2011-01-01

    The dynamic propagation of an interface crack between two functionally graded material (FGM) layers under anti-plane shear is analyzed using the integral transform method. The properties of the FGM layers vary continuously along their thicknesses. The properties of the two FGM layers vary and the two layers are connected weak-discontinuously. A constant velocity Yoffe-type moving crack is considered. The Fourier transform is used to reduce the problem to a dual integral equation, which is then expressed to a Fredholm integral equation of the second kind. Numerical values on the dynamic energy release rate (DERR) are presented for the FGM to show the effect of the gradient of material properties, crack moving velocity, and thickness of FGM layers. The following are helpful to increase resistance to interface crack propagation in FGMs: a) increasing the gradient of material properties, b) an increase of shear modulus and density from the interface to the upper and lower free surface, and c) increasing the thickness of the FGM layer. The DERR increases or decreases with increase of the crack moving velocity

  5. Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface.

    Science.gov (United States)

    Vila Verde, Ana; Bolhuis, Peter G; Campen, R Kramer

    2012-08-09

    We use classical atomistic molecular dynamics simulations of two water models (SPC/E and TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations of OH groups belonging to water molecules at the air/water interface at 300 K: those OH groups that donate a hydrogen bond (called "bonded") and those that do not (called "free"). Free interfacial OH groups reorient in two distinct regimes: a fast regime from 0 to 1 ps and a slow regime thereafter. Qualitatively similar behavior was reported by others for free OH groups near extended hydrophobic surfaces. In contrast, the net reorientation of bonded OH groups occurs at a rate similar to that of bulk water. This similarity in reorientation rate results from compensation of two effects: decreasing frequency of hydrogen-bond breaking/formation (i.e., hydrogen-bond exchange) and faster rotation of intact hydrogen bonds. Both changes result from the decrease in density at the air/water interface relative to the bulk. Interestingly, because of the presence of capillary waves, the slowdown of hydrogen-bond exchange is significantly smaller than that reported for water near extended hydrophobic surfaces, but it is almost identical to that reported for water near small hydrophobic solutes. In this sense water at the air/water interface has characteristics of water of hydration of both small and extended hydrophobic solutes.

  6. Molecular dynamics investigation of the influence of anionic and zwitterionic interfaces on antimicrobial peptides' structure: implications for peptide toxicity and activity

    DEFF Research Database (Denmark)

    Khandelia, Himanshu; Kaznessis, Yiannis N

    2006-01-01

    Molecular dynamics simulations of three related helical antimicrobial peptides have been carried out in zwitterionic diphosphocholine (DPC) micelles and anionic sodiumdodecylsulfate (SDS) micelles. These systems can be considered as model mammalian and bacterial membrane interfaces, respectively...

  7. Structure and Interface Properties of Nanophase Ceramics: Multimillion Particle Molecular-Dynamics Simulations on Parallel Computer

    National Research Council Canada - National Science Library

    Kalia, Rajiv

    1997-01-01

    Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering process, structural correlations, and mechanical behavior including dynamic fracture in microporous and nanophase Si3N4...

  8. Molecular dynamics simulations of the calcite/solution interface as a means to explore surface modifications induced by nitrate

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Sascha; Schmidt, Moritz [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Div. Surface Processes; Spijker, P. [Aalto Univ., Helsinki (Finland). Dept. of Applied Physics; Voitchovsky, K. [Durham Univ. (United Kingdom). Physics Dept.

    2016-07-01

    The reactivity of calcite, one of the most abundant minerals in the earth's crust, is determined by the molecular details of its interface with the contacting solution. Recently, it has been found that trace concentrations of NaNO{sub 3} severely affect calcite's (104) surface and its reactivity. Molecular dynamics (MD) simulations reveal density profiles of different ions near calcite's surface, with NO{sub 3}{sup -} able to reach closer to the surface than CO{sub 3}{sup 2-} and in higher concentrations. Additionally, incorporation of NO{sub 3}{sup -} into the surface significantly disturbs the water structure at the interface.

  9. Study of the dynamical approach to the interface localization-delocalization transition of the confined Ising model

    International Nuclear Information System (INIS)

    Albano, Ezequiel V; Virgiliis, Andres de; Mueller, Marcus; Binder, Kurt

    2004-01-01

    Confined magnetic Ising films in a L x D geometry (L w (h). For T w (h) (T>T w (h)) such an interface is bounded (unbounded) to the walls, while right at T w (h) the interface is freely fluctuating around the centre of the film. Starting from disordered configurations, corresponding to T → ∞, we quench to the wetting critical temperature and study the dynamics of the approach to the stationary regime by means of extensive Monte Carlo simulations. It is found that for all layers parallel to the wall (rows), the row magnetizations exhibit a peak at a time τ max ∝ L 2 and subsequently relax to the stationary, equilibrium behaviour. The characteristic time for such a relaxation scales as τ R ∝ L 4 , as expected from theoretical arguments, that are discussed in detail

  10. Conversational module-based simulation system as a human interface to versatile dynamic simulation of nuclear power plant

    International Nuclear Information System (INIS)

    Yoshikawa, H.; Nakaya, K.; Wakabayashi, J.

    1986-01-01

    A new conversational simulation system is proposed which aims at effective re-utilization of software resources as module database, and conducting versatile simulations easily by automatic module integration with the help of user-friendly interfaces. The whole simulation system is composed of the four parts: master module library and pre-compiler system as the core system, while module database management system and simulation execution support system for the user interfaces. Basic methods employed in the system are mentioned with their knowledge representation and the relationship with the human information processing. An example practice of an LMFBR reactor dynamic simulation by the system demonstrated its capability to integrate a large simulation program and the related input/output files automatically by a single user

  11. Microspatial ecotone dynamics at a shifting range limit: plant-soil variation across salt marsh-mangrove interfaces.

    Science.gov (United States)

    Yando, E S; Osland, M J; Hester, M W

    2018-05-01

    Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh-mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant-soil dynamics across the salt marsh-mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

  12. Microspatial ecotone dynamics at a shifting range limit: plant–soil variation across salt marsh–mangrove interfaces

    Science.gov (United States)

    Yando, Erik S.; Osland, Michael J.; Hester, Mark H.

    2018-01-01

    Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh–mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant–soil dynamics across the salt marsh–mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

  13. Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface.

    Science.gov (United States)

    Chevrot, G; Schurhammer, R; Wipff, G

    2007-04-28

    We report a molecular dynamics study of chlorinated cobalt bis(dicarbollide) anions [(B(9)C(2)H(8)Cl(3))(2)Co](-)"CCD(-)" in octanol and at the octanol-water interface, with the main aim to understand why these hydrophobic species act as strong synergists in assisted liquid-liquid cation extraction. Neat octanol is quite heterogeneous and is found to display dual solvation properties, allowing to well solubilize CCD(-), Cs(+) salts in the form of diluted pairs or oligomers, without displaying aggregation. At the aqueous interface, octanol behaves as an amphiphile, forming either monolayers or bilayers, depending on the initial state and confinement conditions. In biphasic octanol-water systems, CCD(-) anions are found to mainly partition to the organic phase, thus attracting Cs(+) or even more hydrophilic counterions like Eu(3+) into that phase. The remaining CCD(-) anions adsorb at the interface, but are less surface active than at the chloroform interface. Finally, we compare the interfacial behavior of the Eu(BTP)(3)(3+) complex in the absence and in the presence of CCD(-) anions and extractant molecules. It is found that when the CCD(-)'s are concentrated enough, the complex is extracted to the octanol phase. Otherwise, it is trapped at the interface, attracted by water. These results are compared to those obtained with chloroform as organic phase and discussed in the context of synergistic effect of CCD(-) in liquid-liquid extraction, pointing to the importance of dual solvation properties of octanol and of the hydrophobic character of CCD(-) for synergistic extraction of cations.

  14. Allosteric analysis of glucocorticoid receptor-DNA interface induced by cyclic Py-Im polyamide: a molecular dynamics simulation study.

    Directory of Open Access Journals (Sweden)

    Yaru Wang

    Full Text Available BACKGROUND: It has been extensively developed in recent years that cell-permeable small molecules, such as polyamide, can be programmed to disrupt transcription factor-DNA interfaces and can silence aberrant gene expression. For example, cyclic pyrrole-imidazole polyamide that competes with glucocorticoid receptor (GR for binding to glucocorticoid response elements could be expected to affect the DNA dependent binding by interfering with the protein-DNA interface. However, how such small molecules affect the transcription factor-DNA interfaces and gene regulatory pathways through DNA structure distortion is not fully understood so far. METHODOLOGY/PRINCIPAL FINDINGS: In the present work, we have constructed some models, especially the ternary model of polyamides+DNA+GR DNA-binding domain (GRDBD dimer, and carried out molecular dynamics simulations and free energy calculations for them to address how polyamide molecules disrupt the GRDBD and DNA interface when polyamide and protein bind at the same sites on opposite grooves of DNA. CONCLUSIONS/SIGNIFICANCE: We found that the cyclic polyamide binding in minor groove of DNA can induce a large structural perturbation of DNA, i.e. a >4 Å widening of the DNA minor groove and a compression of the major groove by more than 4 Å as compared with the DNA molecule in the GRDBD dimer+DNA complex. Further investigations for the ternary system of polyamides+DNA+GRDBD dimer and the binary system of allosteric DNA+GRDBD dimer revealed that the compression of DNA major groove surface causes GRDBD to move away from the DNA major groove with the initial average distance of ∼4 Å to the final average distance of ∼10 Å during 40 ns simulation course. Therefore, this study straightforward explores how small molecule targeting specific sites in the DNA minor groove disrupts the transcription factor-DNA interface in DNA major groove, and consequently modulates gene expression.

  15. Effects of surface and interface traps on exciton and multi-exciton dynamics in core/shell quantum dots

    Science.gov (United States)

    Bozio, Renato; Righetto, Marcello; Minotto, Alessandro

    2017-08-01

    Exciton interactions and dynamics are the most important factors determining the exceptional photophysical properties of semiconductor quantum dots (QDs). In particular, best performances have been obtained for ingeniously engineered core/shell QDs. We have studied two factors entering in the exciton decay dynamics with adverse effects for the luminescence efficiency: exciton trapping at surface and interface traps, and non-radiative Auger recombination in QDs carrying either net charges or multiple excitons. In this work, we present a detailed study into the optical absorption, fluorescence dynamics and quantum yield, as well as ultrafast transient absorption properties of CdSe/CdS, CdSe/Cd0.5Zn0.5S, and CdSe/ZnS QDs as a function of shell thickness. It turns out that de-trapping processes play a pivotal role in determining steady state emission properties. By studying the excitation dependent photoluminescence quantum yields (PLQY) in different CdSe/CdxZn1-xS (x = 0, 0.5, 1) QDs, we demonstrate the different role played by hot and cold carrier trapping rates in determining fluorescence quantum yields. Finally, the use of global analysis allows us untangling the complex ultrafast transient absorption signals. Smoothing of interface potential, together with effective surface passivation, appear to be crucial factors in slowing down both Auger-based and exciton trapping recombination processes.

  16. Long range personalized cancer treatment strategies incorporating evolutionary dynamics.

    Science.gov (United States)

    Yeang, Chen-Hsiang; Beckman, Robert A

    2016-10-22

    Current cancer precision medicine strategies match therapies to static consensus molecular properties of an individual's cancer, thus determining the next therapeutic maneuver. These strategies typically maintain a constant treatment while the cancer is not worsening. However, cancers feature complicated sub-clonal structure and dynamic evolution. We have recently shown, in a comprehensive simulation of two non-cross resistant therapies across a broad parameter space representing realistic tumors, that substantial improvement in cure rates and median survival can be obtained utilizing dynamic precision medicine strategies. These dynamic strategies explicitly consider intratumoral heterogeneity and evolutionary dynamics, including predicted future drug resistance states, and reevaluate optimal therapy every 45 days. However, the optimization is performed in single 45 day steps ("single-step optimization"). Herein we evaluate analogous strategies that think multiple therapeutic maneuvers ahead, considering potential outcomes at 5 steps ahead ("multi-step optimization") or 40 steps ahead ("adaptive long term optimization (ALTO)") when recommending the optimal therapy in each 45 day block, in simulations involving both 2 and 3 non-cross resistant therapies. We also evaluate an ALTO approach for situations where simultaneous combination therapy is not feasible ("Adaptive long term optimization: serial monotherapy only (ALTO-SMO)"). Simulations utilize populations of 764,000 and 1,700,000 virtual patients for 2 and 3 drug cases, respectively. Each virtual patient represents a unique clinical presentation including sizes of major and minor tumor subclones, growth rates, evolution rates, and drug sensitivities. While multi-step optimization and ALTO provide no significant average survival benefit, cure rates are significantly increased by ALTO. Furthermore, in the subset of individual virtual patients demonstrating clinically significant difference in outcome between

  17. Data driven analysis of dynamic contrast-enhanced magnetic resonance imaging data in breast cancer diagnosis

    NARCIS (Netherlands)

    Twellmann, T.

    2005-01-01

    In the European Union, breast cancer is the most common type of cancer affecting women. If diagnosed in an early stage, breast cancer has an encouraging cure rate. Thus, early detection of breast cancer continues to be the key for an effective treatment. Recently, Dynamic Contrast-Enhanced Magnetic

  18. Dynamic Parameter Identification of Tool-Spindle Interface Based on RCSA and Particle Swarm Optimization

    Directory of Open Access Journals (Sweden)

    Erhua Wang

    2013-01-01

    Full Text Available In order to ensure the stability of machining processes, the tool point frequency response functions (FRFs should be obtained initially. By the receptance coupling substructure analysis (RCSA, the tool point FRFs can be generated quickly for any combination of holder and tool without the need of repeated measurements. A major difficulty in the sub-structuring analysis is to determine the connection parameters at the tool-holder interface. This study proposed an identification method to recognize the connection parameters at the tool-holder interface by using RCSA and particle swarm optimization (PSO. In this paper, the XHK machining center is divided into two components, which are the tool and the spindle assembly firstly. After that, the end point FRFs of the tool are achieved by mode superposition method. The end receptances of the spindle assembly with complicated structure are obtained by impacting test method. Through translational and rotational springs and dampers, the tool point FRF of the machining center is obtained by coupling the two components. Finally, PSO is adopted to identify the connection parameters at the tool-holder interface by minimizing the difference between the predicted and the measured tool point FRFs. Comparison results between the predicted and measured tool point FRFs show a good agreement and demonstrate that the identification method is valid in the identification of connection parameters at the tool-holder interface.

  19. Molecular dynamics simulations of the hydrophobin SC3 at a hydrophobic/hydrophilic interface

    NARCIS (Netherlands)

    Fan, Hao; Wang, Xiaoqin; Zhu, Jiang; Robillard, George T.; Mark, Alan E.

    2006-01-01

    Hydrophobins are small (similar to 100 aa) proteins that have an important role in the growth and development of mycelial fungi. They are surface active and, after secretion by the fungi, self-assemble into amphipathic membranes at hydrophobic/hydrophilic interfaces, reversing the hydrophobicity of

  20. Molecular scale structure and dynamics at an ionic liquid/electrode interface

    DEFF Research Database (Denmark)

    Reichert, Peter; Kjær, Kasper Skov; Brandt van Driel, Tim

    2018-01-01

    After a century of research, the potential-dependent ion distribution at electrode/electrolyte interfaces is still under debate. In particular for solvent-free electrolytes such as room-temperature ionic liquids, classical theories for the electrical double layer are not applicable. Using a combi...

  1. The effects of the pedestal/floor interface on the dynamic characteristics of the storage ring girder support assemblies

    International Nuclear Information System (INIS)

    Jendrzejczyk, J.A.; Chen, S.S.; Zhu, S.; Mangra, D.; Smith, R.K.

    1993-05-01

    To avoid unacceptable vibration of the storage ring quadrupoles, and to ensure that the established vibration criteria are satisfied, the philosophy from inception of the APS has been (1) to locate and design the machine to minimize motion of the storage ring basemat and, (2) following construction, to monitor machine operation and user experiments to ensure that vibration sources are not introduced. This report addresses the design of the storage ring girder support assemblies, and, specifically, the effect of the pedestal/floor interface on the dynamic characteristics (i.e., resonant frequencies, damping, and mode shape)

  2. Supramolecular 1-D polymerization of DNA origami through a dynamic process at the 2-dimensionally confined air-water interface.

    Science.gov (United States)

    Yonamine, Yusuke; Cervantes-Salguero, Keitel; Minami, Kosuke; Kawamata, Ibuki; Nakanishi, Waka; Hill, Jonathan P; Murata, Satoshi; Ariga, Katsuhiko

    2016-05-14

    In this study, a Langmuir-Blodgett (LB) system has been utilized for the regulation of polymerization of a DNA origami structure at the air-water interface as a two-dimensionally confined medium, which enables dynamic condensation of DNA origami units through variation of the film area at the macroscopic level (ca. 10-100 cm(2)). DNA origami sheets were conjugated with a cationic lipid (dioctadecyldimethylammonium bromide, 2C18N(+)) by electrostatic interaction and the corresponding LB-film was prepared. By applying dynamic pressure variation through compression-expansion processes, the lipid-modified DNA origami sheets underwent anisotropic polymerization forming a one-dimensionally assembled belt-shaped structure of a high aspect ratio although the thickness of the polymerized DNA origami was maintained at the unimolecular level. This approach opens up a new field of mechanical induction of the self-assembly of DNA origami structures.

  3. Computational and Experimental Investigations of the Molecular Scale Structure and Dynamics of Gologically Important Fluids and Mineral-Fluid Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bowers, Geoffrey [Alfred Univ., NY (United States)

    2017-04-05

    United States Department of Energy grant DE-FG02-10ER16128, “Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces” (Geoffrey M. Bowers, P.I.) focused on developing a molecular-scale understanding of processes that occur in fluids and at solid-fluid interfaces using the combination of spectroscopic, microscopic, and diffraction studies with molecular dynamics computer modeling. The work is intimately tied to the twin proposal at Michigan State University (DOE DE-FG02-08ER15929; same title: R. James Kirkpatrick, P.I. and A. Ozgur Yazaydin, co-P.I.).

  4. Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface

    KAUST Repository

    Gao, Fengfeng

    2014-12-18

    Carboxyl asphaltene is commonly discussed in the petroleum industry. In most conditions, electroneutral carboxyl asphaltene molecules can be deprotonated to become carboxylate asphaltenes. Both in crude oil and at the oil/water interface, the characteristics of anionic carboxylate asphaltenes are different than those of the carboxyl asphaltenes. In this paper, molecular dynamics (MD) simulations are utilized to study the structural features of different asphaltene molecules, namely, C5 Pe and anionic C5 Pe, at the molecular level. In crude oil, the electroneutral C5 Pe molecules prefer to form a steady face-to-face stacking, while the anionic C5 Pe molecules are inclined to form face-to-face stacking and T-shaped II stacking because of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil/water interface is finally developed.

  5. Implantable fiber-optic interface for parallel multisite long-term optical dynamic brain interrogation in freely moving mice

    Science.gov (United States)

    Doronina-Amitonova, L. V.; Fedotov, I. V.; Ivashkina, O. I.; Zots, M. A.; Fedotov, A. B.; Anokhin, K. V.; Zheltikov, A. M.

    2013-01-01

    Seeing the big picture of functional responses within large neural networks in a freely functioning brain is crucial for understanding the cellular mechanisms behind the higher nervous activity, including the most complex brain functions, such as cognition and memory. As a breakthrough toward meeting this challenge, implantable fiber-optic interfaces integrating advanced optogenetic technologies and cutting-edge fiber-optic solutions have been demonstrated, enabling a long-term optogenetic manipulation of neural circuits in freely moving mice. Here, we show that a specifically designed implantable fiber-optic interface provides a powerful tool for parallel long-term optical interrogation of distinctly separate, functionally different sites in the brain of freely moving mice. This interface allows the same groups of neurons lying deeply in the brain of a freely behaving mouse to be reproducibly accessed and optically interrogated over many weeks, providing a long-term dynamic detection of genome activity in response to a broad variety of pharmacological and physiological stimuli. PMID:24253232

  6. Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.

    1995-01-01

    Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

  7. Mitochondrial Dynamics in Type 2 Diabetes and Cancer

    Directory of Open Access Journals (Sweden)

    Michelle Williams

    2018-04-01

    Full Text Available Mitochondria are bioenergetic, biosynthetic, and signaling organelles that control various aspects of cellular and organism homeostasis. Quality control mechanisms are in place to ensure maximal mitochondrial function and metabolic homeostasis at the cellular level. Dysregulation of these pathways is a common theme in human disease. In this mini-review, we discuss how alterations of the mitochondrial network influences mitochondrial function, focusing on the molecular regulators of mitochondrial dynamics (organelle’s shape and localization. We highlight similarities and critical differences in the mitochondrial network of cancer and type 2 diabetes, which may be relevant for treatment of these diseases.

  8. Non-conservative dynamics of lattice sites near a migrating interface in a diffusional phase transformation

    International Nuclear Information System (INIS)

    Yang, T.; Gao, Y.; Wang, D.; Shi, R.P.; Chen, Z.; Nie, J.F.; Li, J.; Wang, Y.

    2017-01-01

    Migration of phase boundaries in crystalline solids eliminates one set of lattice sites and establishes another. Using a combination of phase field crystal modeling and crystallographic analysis, we present here a complete atomistic description of the migration mechanism of a high-index planar interface during a diffusional hexagon to square phase transformation. In particular we show that a terrace-step interface advances macroscopically in the form of growth ledges, while microscopically its migration occurs by opposite shearing on the terraces and a one-to-two splitting of lattice sites, giving a new class of lattice site correspondence and superabundant vacancies. In addition, a new approach capable of finding a critical nucleus with atomic resolution is developed by combining the phase field crystal energetics with the free-end nudged elastic band algorithm.

  9. Dynamic Parameter Identification of Tool-Spindle Interface Based on RCSA and Particle Swarm Optimization

    OpenAIRE

    Erhua Wang; Bo Wu; Youmin Hu; Shuzi Yang; Yao Cheng

    2013-01-01

    In order to ensure the stability of machining processes, the tool point frequency response functions (FRFs) should be obtained initially. By the receptance coupling substructure analysis (RCSA), the tool point FRFs can be generated quickly for any combination of holder and tool without the need of repeated measurements. A major difficulty in the sub-structuring analysis is to determine the connection parameters at the tool-holder interface. This study proposed an identification method to reco...

  10. Methylmercury dynamics at the upland-peatland interface: Topographic and hydrogeochemical controls

    Science.gov (United States)

    Carl P. J. Mitchell; Brian A. Branfireun; Randall K. Kolka

    2009-01-01

    Peatlands are important environments for the transformation of atmospherically deposited inorganic mercury into the bioaccumulative form, methylmercury (MeHg), which may accumulate in downstream aquatic biota, particularly in fish. In recent research, it was suggested that MeHg production and/or accumulation ‘‘hot spots’’ at the upland-peatland interface were the...

  11. Probing the liquid crystal alignment interface and switching dynamics in a slab waveguide architecture

    Science.gov (United States)

    Gotjen, Henry G.; Kolacz, Jakub; Myers, Jason D.; Frantz, Jesse A.; Bekele, Robel Y.; Naciri, Jawad; Spillmann, Christopher M.

    2018-02-01

    A non-mechanical refractive laser beam steering device has been developed to provide continuous, two-dimensional steering of infrared beams. The technology implements a dielectric slab waveguide architecture with a liquid crystal (LC) cladding. With voltage control, the birefringence of the LC can be leveraged to tune the effective index of the waveguide under an electrode. With a clever prism electrode design a beam coupled into the waveguide can be deflected continuously in two dimensions as it is coupled out into free space. The optical interaction with LC in this beamsteerer is unique from typical LC applications: only the thin layer of LC (100s of nm) near the alignment interface interacts with the beam's evanescent field. Whereas most LC interactions take place over short path lengths (microns) in the bulk of the material, here we can interrogate the behavior of LC near the alignment interface over long path lengths (centimeters). In this work the beamsteerer is leveraged as a tool to study the behavior of LC near the alignment layer in contrast to the bulk material. We find that scattering is substantially decreased near the alignment interface due to the influence of the surface anchoring energy to suppress thermal fluctuations. By tracking the position of the deflected beam with a high speed camera, we measure response times of the LC near the interface in off-to-on switching ( ms) and on-to-off switching ( 100ms). Combined, this work will provide a path for improved alignment techniques, greater optical throughput, and faster response times in this unique approach to non-mechanical beamsteering.

  12. Elucidation of the Dynamics for Hot-Spot Initiation at Nonuniform Interfaces of Highly Shocked Materials

    Science.gov (United States)

    2011-12-07

    with nonuniform interfaces plays an essential role in the interfacial instabilities in iner- tial confinement fusion (ICF), in shock-induced...involved in interfacial instabilities at the atomic scale, providing insights on such phenomenon. Thus ReaxFF provides the possibility of realistic...on the IPDI and DOA to determine the charges and structures for the binder model. These QM results and model preparation procedure are provided as part

  13. Modification of the histone tetramer at the H3-H3 interface impacts tetrasome conformations and dynamics

    Science.gov (United States)

    Ordu, Orkide; Kremser, Leopold; Lusser, Alexandra; Dekker, Nynke H.

    2018-03-01

    Nucleosomes consisting of a short piece of deoxyribonucleic acid (DNA) wrapped around an octamer of histone proteins form the fundamental unit of chromatin in eukaryotes. Their role in DNA compaction comes with regulatory functions that impact essential genomic processes such as replication, transcription, and repair. The assembly of nucleosomes obeys a precise pathway in which tetramers of histones H3 and H4 bind to the DNA first to form tetrasomes, and two dimers of histones H2A and H2B are subsequently incorporated to complete the complex. As viable intermediates, we previously showed that tetrasomes can spontaneously flip between a left-handed and right-handed conformation of DNA-wrapping. To pinpoint the underlying mechanism, here we investigated the role of the H3-H3 interface for tetramer flexibility in the flipping process at the single-molecule level. Using freely orbiting magnetic tweezers, we studied the assembly and structural dynamics of individual tetrasomes modified at the cysteines close to this interaction interface by iodoacetamide (IA) in real time. While such modification did not affect the structural properties of the tetrasomes, it caused a 3-fold change in their flipping kinetics. The results indicate that the IA-modification enhances the conformational plasticity of tetrasomes. Our findings suggest that subnucleosomal dynamics may be employed by chromatin as an intrinsic and adjustable mechanism to regulate DNA supercoiling.

  14. Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor-Solvent Interfaces.

    Science.gov (United States)

    Hannah, Daniel C; Gezelter, J Daniel; Schaller, Richard D; Schatz, George C

    2015-06-23

    We examine the role played by surface structure and passivation in thermal transport at semiconductor/organic interfaces. Such interfaces dominate thermal transport in semiconductor nanomaterials owing to material dimensions much smaller than the bulk phonon mean free path. Utilizing reverse nonequilibrium molecular dynamics simulations, we calculate the interfacial thermal conductance (G) between a hexane solvent and chemically passivated wurtzite CdSe surfaces. In particular, we examine the dependence of G on the CdSe slab thickness, the particular exposed crystal facet, and the extent of surface passivation. Our results indicate a nonmonotonic dependence of G on ligand-grafting density, with interfaces generally exhibiting higher thermal conductance for increasing surface coverage up to ∼0.08 ligands/Å(2) (75-100% of a monolayer, depending on the particular exposed facet) and decreasing for still higher coverages. By analyzing orientational ordering and solvent penetration into the ligand layer, we show that a balance of competing effects is responsible for this nonmonotonic dependence. Although the various unpassivated CdSe surfaces exhibit similar G values, the crystal structure of an exposed facet nevertheless plays an important role in determining the interfacial thermal conductance of passivated surfaces, as the density of binding sites on a surface determines the ligand-grafting densities that may ultimately be achieved. We demonstrate that surface passivation can increase G relative to a bare surface by roughly 1 order of magnitude and that, for a given extent of passivation, thermal conductance can vary by up to a factor of ∼2 between different surfaces, suggesting that appropriately tailored nanostructures may direct heat flow in an anisotropic fashion for interface-limited thermal transport.

  15. Molecular dynamics study of growth and interface structure during aluminum deposition on Ni(1 0 0) substrate

    International Nuclear Information System (INIS)

    er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco); Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco); Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Hassani, A.; Makan, A.; er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Sbiaai, K.; er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory of Radiation and Matter, Faculty of Science and Technology, 26000 Settat (Morocco))" >Tabyaoui, A.; er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" data-affiliation=" (Univ Hassan 1er, Laboratory LS3M, Faculté Polydisciplinaire of Khouribga, 26000 Settat (Morocco))" >Hasnaoui, A.

    2015-01-01

    Highlights: • Aluminum thin film growth on Ni(1 0 0) substrate was investigated. • Molecular dynamics simulation based on EAM interaction potential was considered. • Hexagonal and fourfold structures coexisted in the first layer. • Interface mismatch was revealed by wavy effect occurring in both lateral directions. • Film growth followed a layer-by-layer mode only in the first three deposited layers. - Abstract: We investigate aluminum thin film growth on Ni(1 0 0) substrate by means of molecular dynamics simulation. Embedded Atom Method interaction potential is considered. The simulation is performed at 300 K using an incident energy of 1 eV. The substrate-grown film interface shows the coexistence of hexagonal and fourfold structures in the first layer during the initial stage of deposition. As the deposition proceeds, the hexagonal geometry transforms to fourfold one which becomes dominant toward the end of deposition. The coverage of this layer exceeded 100%. Moreover, the deposited Al atoms with fourfold geometry adopt the lattice parameter of Ni as the thickness of deposited film increases. The interface mismatch investigation revealed that the roughness is dictated by how the Al(1 1 1) fits to the Ni(1 0 0) substrate, which may be reflected by a wavy effect occurring in both lateral directions. Furthermore, the film grows by a layer-by-layer mode with a coverage rate greater than 66.7% in the first three layers, while it follows an island mode with a coverage rate lower than the previous value (66.7%) beyond the third layer. Overall, a detailed analysis of each layer growth has established a relationship between the number of deposited atoms and the coverage rate of each layer

  16. Subtraction and dynamic MR images of breast cancer

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Yoshitaka; Aoki, Manabu; Harada, Junta (Jikei Univ., Tokyo (Japan). School of Medicine)

    1993-04-01

    The purpose of this study was to evaluate the diagnostic effectiveness of subtraction and dynamic MR imaging in patients with breast masses. In 23 breast cancers and six fibroadenomas, spin echo T1 images were obtained at 0.2 Tesla before and every minute after intravenous injection of Gd-DTPA (0.1 or 0.2 mmol/kg). Subtraction images were obtained sequentially on the CRT monitor. All breast masses were enhanced after gadolinium and stood out as bright lesions on subtraction images. The tumor margin and its extension were more precisely evaluated on subtraction MR images than on conventional postcontrast MR images. Breast cancer showed a characteristic time-intensity curve with an early peak, in contrast to fibroadenoma, which showed a gradual increase in signal intensity. Subtraction MR imaging is a simple method for the evaluation of breast masses, and further, the time-intensity curve obtained by dynamic study is helpful in the differential diagnosis of lesions. (author).

  17. Capillary-wave dynamics and interface structure modulation in binary Bose-Einstein condensate mixtures

    Science.gov (United States)

    Indekeu, Joseph O.; Van Thu, Nguyen; Lin, Chang-You; Phat, Tran Huu

    2018-04-01

    The localized low-energy interfacial excitations, or interfacial Nambu-Goldstone modes, of phase-segregated binary mixtures of Bose-Einstein condensates are investigated analytically. To this end a double-parabola approximation (DPA) is performed on the Lagrangian density in Gross-Pitaevskii theory for a system in a uniform potential. This DPA entails a model in which analytic expressions are obtained for the excitations underlying capillary waves or ripplons for arbitrary strength K (>1 ) of the phase segregation. The dispersion relation ω (k ) ∝k3 /2 is derived directly from the Bogoliubov-de Gennes equations in the limit that the wavelength 2 π /k is much larger than the interface width. The proportionality constant in the dispersion relation provides the static interfacial tension. A correction term in ω (k ) of order k5 /2 is calculated analytically within the DPA model. The combined result is tested against numerical diagonalization of the exact Bogoliubov-de Gennes equations. Satisfactory agreement is obtained in the range of physically relevant wavelengths. The ripplon dispersion relation is relevant to state-of-the-art experiments using (quasi)uniform optical-box traps. Furthermore, within the DPA model explicit expressions are obtained for the structural deformation of the interface due to the passing of the capillary wave. It is found that the amplitude of the wave is enhanced by an amount that is quadratic in the ratio of the phase velocity ω /k to the sound velocity c . For generic mixtures consisting of condensates with unequal healing lengths, an additional modulation is predicted of the common value of the condensate densities at the interface.

  18. Theory of control of the dynamics of the interface between stationary and flying qubits

    International Nuclear Information System (INIS)

    Yao Wang; Liu Renbao; Sham, L J

    2005-01-01

    We present a scheme of control for the arbitrary interplay between a stationary qubit and a flying qubit (carried by a single-photon wavepacket) at a quantum interface composed of a three-level system coupled to a continuum through a cavity. It can be used for generation or reception of an arbitrarily shaped single-photon wavepacket. The generation process can also be controlled to create entanglement between the stationary qubit and flying qubit. The generation and reception operation can be combined to perform quantum network operations such as transfer, swap and entanglement creation for qubits at distant nodes

  19. Dynamics of a Camphoric Acid boat at the air-water interface

    OpenAIRE

    Akella, V. S.; Singh, D. K.; Mandre, S.; Bandi, M. M.

    2017-01-01

    We report experiments on an agarose gel tablet loaded with camphoric acid (c-boat) set into self-motion by interfacial tension gradients at the air-water interface. We observe three distinct modes of c-boat motion: harmonic mode where the c-boat speed oscillates sinusoidally in time, a steady mode where the c-boat maintains constant speed, and a relaxation oscillation mode where the c-boat maintains near-zero speed between sudden jumps in speed and position at regular time intervals. Whereas ...

  20. Data flow methods for dynamic system simulation - A CSSL-IV microcomputer network interface

    Science.gov (United States)

    Makoui, A.; Karplus, W. J.

    1983-01-01

    A major problem in employing networks of microcomputers for the real-time simulation of complex systems is to allocate computational tasks to the various microcomputers in such a way that idle time and time lost in interprocess communication is minimized. The research reported in this paper is directed to the development of a software interface between a higher-level simulation language and a network of microcomputers. A CSSL-IV source program is translated to a data flow graph. This graph is then analyzed automatically so as to allocate computing tasks to the various processors.

  1. The Effect of the Density Ratio on the Nonlinear Dynamics of the Unstable Fluid Interface

    Science.gov (United States)

    Abarzhi, S. I.

    2003-01-01

    Here we report multiple harmonic theoretical solutions for a complete system of conservation laws, which describe the large-scale coherent dynamics in RTI and RMI for fluids with a finite density ratio in the general three-dimensional case. The analysis yields new properties of the bubble front dynamics. In either RTI or RMI, the obtained dependencies of the bubble velocity and curvature on the density ratio differ qualitatively and quantitatively from those suggested by the models of Sharp (1984), Oron et al. (2001), and Goncharov (2002). We show explicitly that these models violate the conservation laws. For the first time, our theory reveals an important qualitative distinction between the dynamics of the RT and RM bubbles.

  2. Research on Dynamic Modeling and Application of Kinetic Contact Interface in Machine Tool

    Directory of Open Access Journals (Sweden)

    Dan Xu

    2016-01-01

    Full Text Available A method is presented which is a kind of combining theoretic analysis and experiment to obtain the equivalent dynamic parameters of linear guideway through four steps in detail. From statics analysis, vibration model analysis, dynamic experiment, and parameter identification, the dynamic modeling of linear guideway is synthetically studied. Based on contact mechanics and elastic mechanics, the mathematic vibration model and the expressions of basic mode frequency are deduced. Then, equivalent stiffness and damping of guideway are obtained in virtue of single-freedom-degree mode fitting method. Moreover, the investigation above is applied in a certain gantry-type machining center; and through comparing with simulation model and experiment results, both availability and correctness are validated.

  3. Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

    Science.gov (United States)

    Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

    2018-06-01

    Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

  4. Selective optical switching of interface-coupled relaxation dynamics in carbon nanotube-Si heterojunctions

    KAUST Repository

    Ponzoni, Stefano

    2014-10-16

    By properly tuning the photon energy of a femtosecond laser pump, we disentangle, in carbon nanotube-Si (CNT/Si) heterojunctions, the fast relaxation dynamics occurring in CNT from the slow repopulation dynamics due to hole charge transfer at the junction. In this way we are able to track the transfer of the photogenerated holes from the Si depletion layer to the CNT layer, under the action of the built-in heterojunction potential. This also clarifies that CNT play an active role in the junction and do not act only as channels for charge collection and transport.

  5. Selective optical switching of interface-coupled relaxation dynamics in carbon nanotube-Si heterojunctions

    KAUST Repository

    Ponzoni, Stefano; Galimberti, Gianluca; Sangaletti, L.; Castrucci, Paola; Del Gobbo, Silvano; Morbidoni, Maurizio; Scarselli, Manuela A.; Pagliara, Stefania

    2014-01-01

    By properly tuning the photon energy of a femtosecond laser pump, we disentangle, in carbon nanotube-Si (CNT/Si) heterojunctions, the fast relaxation dynamics occurring in CNT from the slow repopulation dynamics due to hole charge transfer at the junction. In this way we are able to track the transfer of the photogenerated holes from the Si depletion layer to the CNT layer, under the action of the built-in heterojunction potential. This also clarifies that CNT play an active role in the junction and do not act only as channels for charge collection and transport.

  6. Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

    Czech Academy of Sciences Publication Activity Database

    Golda-Cepa, M.; Kulig, W.; Cwiklik, Lukasz; Kotarba, A.

    2017-01-01

    Roč. 9, č. 19 (2017), s. 16685-16693 ISSN 1944-8244 R&D Projects: GA ČR(CZ) GA17-06792S Institutional support: RVO:61388955 Keywords : molecular dynamics * contact angle * surface free energy * parylene C * biomaterials oxygen plasma Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 7.504, year: 2016

  7. Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

    Czech Academy of Sciences Publication Activity Database

    Golda-Cepa, M.; Kulig, W.; Cwiklik, Lukasz; Kotarba, A.

    2017-01-01

    Roč. 9, č. 19 (2017), s. 16685-16693 ISSN 1944-8244 Institutional support: RVO:61388963 Keywords : molecular dynamics * contact angle * surface free energy * parylene C * biomaterials oxygen plasma Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 7.504, year: 2016

  8. Crawling Ajax-based Web Applications through Dynamic Analysis of User Interface State Changes

    NARCIS (Netherlands)

    Mesbah, A.; Van Deursen, A.; Lenselink, S.

    2011-01-01

    Using JavaScript and dynamic DOM manipulation on the client-side of web applications is becoming a widespread approach for achieving rich interactivity and responsiveness in modern web applications. At the same time, such techniques, collectively known as Ajax, shatter the metaphor of web ‘pages’

  9. Cosurfactants lower surface tension of the diglyceride/water interface : A molecular dynamics study

    NARCIS (Netherlands)

    vanBuuren, AR; Tieleman, DP; deVlieg, J; Berendsen, HJC

    1996-01-01

    We performed molecular dynamics (MD) simulations of bulk 1,2-dilauroyl-sn-glycerol (DLG) systems in contact with a water layer. In the DLG oil phase cosurfactants were placed with increasing concentration: 1-monolauroyl-sn-glycerol (1MG), 2-monolauroylglycerol (2MG), and dodecanoic acid (FA, fatty

  10. Dynamic Head-Disk Interface Instabilities With Friction for Light Contact (Surfing) Recording

    NARCIS (Netherlands)

    Vakis, Antonis I.; Lee, Sung-Chang; Polycarpou, Andreas A.

    2009-01-01

    Recent advances in hard-disk drive technology involve the use of a thermal fly-height control (TFC) pole tip protrusion to bring the read/write recording elements of the slider closer to the disk surface and thus achieve Terabit per square inch recording densities. A dynamic, contact mechanics-based

  11. A Graphical User Interface for Software-assisted Tracking of Protein Concentration in Dynamic Cellular Protrusions.

    Science.gov (United States)

    Saha, Tanumoy; Rathmann, Isabel; Galic, Milos

    2017-07-11

    Filopodia are dynamic, finger-like cellular protrusions associated with migration and cell-cell communication. In order to better understand the complex signaling mechanisms underlying filopodial initiation, elongation and subsequent stabilization or retraction, it is crucial to determine the spatio-temporal protein activity in these dynamic structures. To analyze protein function in filopodia, we recently developed a semi-automated tracking algorithm that adapts to filopodial shape-changes, thus allowing parallel analysis of protrusion dynamics and relative protein concentration along the whole filopodial length. Here, we present a detailed step-by-step protocol for optimized cell handling, image acquisition and software analysis. We further provide instructions for the use of optional features during image analysis and data representation, as well as troubleshooting guidelines for all critical steps along the way. Finally, we also include a comparison of the described image analysis software with other programs available for filopodia quantification. Together, the presented protocol provides a framework for accurate analysis of protein dynamics in filopodial protrusions using image analysis software.

  12. Cytokines in the interface of metabolomics based cancer and type-2 ...

    African Journals Online (AJOL)

    The current review covers the role of immune mediators called cytokines that are produced by inflammatory cells and other related cells such as adipocytes in the genesis of organ specific cancer such as liver and lung cancer. It has been found that in over-nutrition or starving conditions, metabolic processes change, ...

  13. The dynamics of femtosecond pulsed laser removal of 20 nm Ni films from an interface

    Energy Technology Data Exchange (ETDEWEB)

    Schrider, Keegan J.; Yalisove, Steven M. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); Torralva, Ben [Department of Atmospheric, Oceanic, and Space Sciences, University of Michigan, Ann Arbor, Michigan 48109 (United States)

    2015-09-21

    The dynamics of femtosecond laser removal of 20 nm Ni films on glass substrates was studied using time-resolved pump-probe microscopy. 20 nm thin films exhibit removal at two distinct threshold fluences, removal of the top 7 nm of Ni above 0.14 J/cm{sup 2}, and removal of the entire 20 nm film above 0.36 J/cm{sup 2}. Previous work shows the top 7 nm is removed through liquid spallation, after irradiation the Ni melts and rapidly expands leading to tensile stress and cavitation within the Ni film. This work shows that above 0.36 J/cm{sup 2} the 20 nm film is removed in two distinct layers, 7 nm and 13 nm thick. The top 7 nm layer reaches a speed 500% faster than the bottom 13 nm layer at the same absorbed fluence, 500–2000 m/s and 300–700 m/s in the fluence ranges studied. Significantly different velocities for the top 7 nm layer and bottom 13 nm layer indicate removal from an interface occurs by a different physical mechanism. The method of measuring film displacement from the development of Newton's rings was refined so it could be shown that the 13 nm layer separates from the substrate within 70 ps and accelerates to its final velocity within several hundred picoseconds. We propose that removal of the bottom 13 nm is consistent with heterogeneous nucleation and growth of vapor at the Ni-glass interface, but that the rapid separation and acceleration of the 13 nm layer from the Ni-glass interface requires consideration of exotic phases of Ni after excitation.

  14. Dynamic actuation of glassy polymersomes through isomerization of a single azobenzene unit at the block copolymer interface

    Science.gov (United States)

    Molla, Mijanur Rahaman; Rangadurai, Poornima; Antony, Lucas; Swaminathan, Subramani; de Pablo, Juan J.; Thayumanavan, S.

    2018-06-01

    Nature has engineered exquisitely responsive systems where molecular-scale information is transferred across an interface and propagated over long length scales. Such systems rely on multiple interacting, signalling and adaptable molecular and supramolecular networks that are built on dynamic, non-equilibrium structures. Comparable synthetic systems are still in their infancy. Here, we demonstrate that the light-induced actuation of a molecularly thin interfacial layer, assembled from a hydrophilic- azobenzene -hydrophobic diblock copolymer, can result in a reversible, long-lived perturbation of a robust glassy membrane across a range of over 500 chemical bonds. We show that the out-of-equilibrium actuation is caused by the photochemical trans-cis isomerization of the azo group, a single chemical functionality, in the middle of the interfacial layer. The principles proposed here are implemented in water-dispersed nanocapsules, and have implications for on-demand release of embedded cargo molecules.

  15. The structure and dynamics of Nano Particles encapsulated by the SDS monolayer collapse at the water/TCE interface

    Science.gov (United States)

    Shi, Wenxiong

    2016-11-01

    The super-saturated surfactant monolayer collapses with the nanoparticles (NPs) at the water/trichloroethylene (TCE) interface are investigated using molecular dynamics (MD) simulations. The results show that sodium alkyl sulfate (SDS) monolayer collapse is initiated by buckling and followed primarily by budding and the bud encapsulating the NPs and oil molecules. The developed bud detaches from the monolayer into a water phase and forms the swollen micelle emulsion with NPs and oil molecules. We investigate the wavelength of the initial budding and the theoretical description of the budding process. The wavelength of the monolayer increases with bending modulus. The energy barrier of the budding can be easily overcome by thermal fluctuation energy, which indicates that budding process proceeds rapidly.

  16. The impact of different phytosterols on the molecular dynamics in the hydrophobic/hydrophilic interface phosphatidylcholine- liposomes

    DEFF Research Database (Denmark)

    Hellgren, Lars; Sandelius, A.S.

    2001-01-01

    Plant sterols differ from cholesterol in having an alkyl group at Delta -24, and, in the case of stigmasterol, also a Delta -22 double bond. The effects of 10 mol% of three plant sterols (campesterol, fl-sitosterol, stigmasterol) and cholesterol on the molecular dynamics and phase behavior...... in multilamellar liposomes made from different phosphatidylcholine (PC) molecular species have been compared, utilizing the fluorescent probe Laurdan (2-dimethyl-amino-6-laurylnaphthalene). Laurdan reports the molecular mobility in the hydrophilic/hydrophobic interface of the membrane by determining the rate...... of dipolar relaxation of water molecules close to the glycerol backbone of PC. Our results showed that the Delta -24 alkyl group of plant sterols did not affect their ability to reduce molecular mobility in this region of the PC membranes. However, the plant sterols had a decreased capacity compared...

  17. Non-equilibrium magnetic colloidal dispersions at liquid-air interfaces: dynamic patterns, magnetic order and self-assembled swimmers

    International Nuclear Information System (INIS)

    Snezhko, Alexey

    2011-01-01

    Colloidal dispersions of interacting particles subjected to an external periodic forcing often develop nontrivial self-assembled patterns and complex collective behavior. A fundamental issue is how collective ordering in such non-equilibrium systems arises from the dynamics of discrete interacting components. In addition, from a practical viewpoint, by working in regimes far from equilibrium new self-organized structures which are generally not available through equilibrium thermodynamics can be created. In this review spontaneous self-assembly phenomena in magnetic colloidal dispersions suspended at liquid-air interfaces and driven out of equilibrium by an alternating magnetic field are presented. Experiments reveal a new type of nontrivially ordered self-assembled structures emerging in such systems in a certain range of excitation parameters. These dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex unconventional magnetic ordering. Nontrivial self-induced hydrodynamic fields accompany each out-of-equilibrium pattern. Spontaneous symmetry breaking of the self-induced surface flows leading to a formation of self-propelled microstructures has been discovered. Some features of the self-localized structures can be understood in the framework of the amplitude equation (Ginzburg-Landau type equation) for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows. To understand the fundamental microscopic mechanisms governing self-assembly processes in magnetic colloidal dispersions at liquid-air interfaces a first-principle model for a non-equilibrium self-assembly is presented. The latter model allows us to capture in detail the entire process of out-of-equilibrium self-assembly in the system and reproduces most of the observed phenomenology. (topical review)

  18. Applications of Sharp Interface Method for Flow Dynamics, Scattering and Control Problems

    Science.gov (United States)

    2012-07-30

    Reynolds number, Advances in Applied Mathematics and Mechanics, to appear. 17. K. Ito and K. Kunisch, Optimal Control of Parabolic Variational ...provides more precise and detailed sensitivity of the solution and describes the dynamical change due to the variation in the Reynolds number. The immersed... Inequalities , Journal de Math. Pures et Appl, 93 (2010), no. 4, 329-360. 18. K. Ito and K. Kunisch, Semi-smooth Newton Methods for Time-Optimal Control for a

  19. Applying dynamic data collection to improve dry electrode system performance for a P300-based brain-computer interface

    Science.gov (United States)

    Clements, J. M.; Sellers, E. W.; Ryan, D. B.; Caves, K.; Collins, L. M.; Throckmorton, C. S.

    2016-12-01

    Objective. Dry electrodes have an advantage over gel-based ‘wet’ electrodes by providing quicker set-up time for electroencephalography recording; however, the potentially poorer contact can result in noisier recordings. We examine the impact that this may have on brain-computer interface communication and potential approaches for mitigation. Approach. We present a performance comparison of wet and dry electrodes for use with the P300 speller system in both healthy participants and participants with communication disabilities (ALS and PLS), and investigate the potential for a data-driven dynamic data collection algorithm to compensate for the lower signal-to-noise ratio (SNR) in dry systems. Main results. Performance results from sixteen healthy participants obtained in the standard static data collection environment demonstrate a substantial loss in accuracy with the dry system. Using a dynamic stopping algorithm, performance may have been improved by collecting more data in the dry system for ten healthy participants and eight participants with communication disabilities; however, the algorithm did not fully compensate for the lower SNR of the dry system. An analysis of the wet and dry system recordings revealed that delta and theta frequency band power (0.1-4 Hz and 4-8 Hz, respectively) are consistently higher in dry system recordings across participants, indicating that transient and drift artifacts may be an issue for dry systems. Significance. Using dry electrodes is desirable for reduced set-up time; however, this study demonstrates that online performance is significantly poorer than for wet electrodes for users with and without disabilities. We test a new application of dynamic stopping algorithms to compensate for poorer SNR. Dynamic stopping improved dry system performance; however, further signal processing efforts are likely necessary for full mitigation.

  20. Dynamics of tissue topology during cancer invasion and metastasis

    International Nuclear Information System (INIS)

    Munn, Lance L

    2013-01-01

    During tumor progression, cancer cells mix with other cell populations including epithelial and endothelial cells. Although potentially important clinically as well as for our understanding of basic tumor biology, the process of mixing is largely a mystery. Furthermore, there is no rigorous, analytical measure available for quantifying the mixing of compartments within a tumor. I present here a mathematical model of tissue repair and tumor growth based on collective cell migration that simulates a wide range of observed tumor behaviors with correct tissue compartmentalization and connectivity. The resulting dynamics are analyzed in light of the Euler characteristic number (χ), which describes key topological features such as fragmentation, looping and cavities. The analysis predicts a number of regimes in which the cancer cells can encapsulate normal tissue, form a co-interdigitating mass, or become fragmented and encapsulated by endothelial or epithelial structures. Key processes that affect the topological changes are the production of provisional matrix in the tumor, and the migration of endothelial or epithelial cells on this matrix. Furthermore, the simulations predict that topological changes during tumor invasion into blood vessels may contribute to metastasis. The topological analysis outlined here could be useful for tumor diagnosis or monitoring response to therapy and would only require high resolution, 3D image data to resolve and track the various cell compartments. (paper)

  1. Dynamics of tissue topology during cancer invasion and metastasis

    Science.gov (United States)

    Munn, Lance L.

    2013-12-01

    During tumor progression, cancer cells mix with other cell populations including epithelial and endothelial cells. Although potentially important clinically as well as for our understanding of basic tumor biology, the process of mixing is largely a mystery. Furthermore, there is no rigorous, analytical measure available for quantifying the mixing of compartments within a tumor. I present here a mathematical model of tissue repair and tumor growth based on collective cell migration that simulates a wide range of observed tumor behaviors with correct tissue compartmentalization and connectivity. The resulting dynamics are analyzed in light of the Euler characteristic number (χ), which describes key topological features such as fragmentation, looping and cavities. The analysis predicts a number of regimes in which the cancer cells can encapsulate normal tissue, form a co-interdigitating mass, or become fragmented and encapsulated by endothelial or epithelial structures. Key processes that affect the topological changes are the production of provisional matrix in the tumor, and the migration of endothelial or epithelial cells on this matrix. Furthermore, the simulations predict that topological changes during tumor invasion into blood vessels may contribute to metastasis. The topological analysis outlined here could be useful for tumor diagnosis or monitoring response to therapy and would only require high resolution, 3D image data to resolve and track the various cell compartments.

  2. Telomere Length Dynamics and the Evolution of Cancer Genome Architecture

    Directory of Open Access Journals (Sweden)

    Kez Cleal

    2018-02-01

    Full Text Available Telomeres are progressively eroded during repeated rounds of cell division due to the end replication problem but also undergo additional more substantial stochastic shortening events. In most cases, shortened telomeres induce a cell-cycle arrest or trigger apoptosis, although for those cells that bypass such signals during tumour progression, a critical length threshold is reached at which telomere dysfunction may ensue. Dysfunction of the telomere nucleoprotein complex can expose free chromosome ends to the DNA double-strand break (DSB repair machinery, leading to telomere fusion with both telomeric and non-telomeric loci. The consequences of telomere fusions in promoting genome instability have long been appreciated through the breakage–fusion–bridge (BFB cycle mechanism, although recent studies using high-throughput sequencing technologies have uncovered evidence of involvement in a wider spectrum of genomic rearrangements including chromothripsis. A critical step in cancer progression is the transition of a clone to immortality, through the stabilisation of the telomere repeat array. This can be achieved via the reactivation of telomerase, or the induction of the alternative lengthening of telomeres (ALT pathway. Whilst telomere dysfunction may promote genome instability and tumour progression, by limiting the replicative potential of a cell and enforcing senescence, telomere shortening can act as a tumour suppressor mechanism. However, the burden of senescent cells has also been implicated as a driver of ageing and age-related pathology, and in the promotion of cancer through inflammatory signalling. Considering the critical role of telomere length in governing cancer biology, we review questions related to the prognostic value of studying the dynamics of telomere shortening and fusion, and discuss mechanisms and consequences of telomere-induced genome rearrangements.

  3. [?]Nonlinear Issues in the Aerothermochemistry of Gases and Materials and the Associated Physics and Dynamics of Interfaces

    Science.gov (United States)

    Johnson, Joseph A., III

    1996-01-01

    Our research and technology are focused on nonlinear issues in the aerothermochemistry of gases and materials and the associated physics and dynamics of interfaces. Our program is now organized to aggressively support the NASA Aeronautics Enterprise so as to: (a) develop a new generation of environmentally compatible, economic subsonic aircraft; (b) develop the technology base for an economically viable and environmentally compatible high-speed civil transport; (c) develop the technology options for new capabilities in high-performance aircraft; (d) develop hypersonic technologies for air-breathing flight; and (e) develop advanced concepts, understanding of physical phenomena, and theoretical, experimental, and computational tools for advanced aerospace systems. The implications from our research for aeronautical and aerospace technology have been both broad and deep. For example, using advanced computational techniques, we have determined exact solutions for the Schrodinger equation in electron-molecule scattering allowing us to evaluate atmospheric models important to reentry physics. We have also found a new class of exact solutions for the Navier Stokes equations. In experimental fluid dynamics, we have found explicit evidence of turbulence modification of droplet sizes in shock tube flow with condensation. We have developed a new diagnostic tool for the direct estimation of flow velocities at MHz sampling rates in quasi-one dimensional turbulent flow. This procedure suggests an unexpected confirmation of the possibility of 'natural' closure in Reynolds stresses with deep implications for the development of turbulent models. A transient increase is observed in both the spectral energy decay rate and the degree of chaotic complexity at the interface of a shock wave and a turbulent ionized gas. Even though the gas is apparently brought to rest by the shock wave, no evidence is found either of the expected relaminarization. A unique diamond-shaped nozzle has been

  4. Multi-solid and multi-fluid diffuse interface model: Applications to dynamic fracture and fragmentation

    Energy Technology Data Exchange (ETDEWEB)

    Ndanou, S., E-mail: serge.ndanou@univ-amu.fr; Favrie, N., E-mail: nicolas.favrie@univ-amu.fr; Gavrilyuk, S., E-mail: sergey.gavrilyuk@univ-amu.fr

    2015-08-15

    We extend the model of diffuse solid–fluid interfaces developed earlier by authors of this paper to the case of arbitrary number of interacting hyperelastic solids. Plastic transformations of solids are taken into account through a Maxwell type model. The specific energy of each solid is given in separable form: it is the sum of a hydrodynamic part of the energy depending only on the density and the entropy, and an elastic part of the energy which is unaffected by the volume change. It allows us to naturally pass to the fluid description in the limit of vanishing shear modulus. In spite of a large number of governing equations, the model has a quite simple mathematical structure: it is a duplication of a single visco-elastic model. The model is well posed both mathematically and thermodynamically: it is hyperbolic and compatible with the second law of thermodynamics. The resulting model can be applied in the situations involving an arbitrary number of fluids and solids. In particular, we show the ability of the model to describe spallation and penetration phenomena occurring during high velocity impacts.

  5. Ultra-fast x-ray tomography for multi-phase flow interface dynamic studies

    International Nuclear Information System (INIS)

    Misawa, M.; Ichikawa, N.; Akai, M.; Tiseanu, I.; Prasser, H.-M.

    2003-01-01

    The present paper describes the concept of a fast scanning X-ray tomograph, the hardware development, and measurement results of gas-liquid two-phase flow in a vertical pipe. The device uses 18 pulsed X-ray sources activated in a successive order. In this way, a complete set of 18 independent projections of the object is obtained within 38 ms, i.e. the measuring rate is about 250 frames per second. Finally, to evaluate the measurement capability of the fast X-ray CT, a wire-mesh sensor was installed in the flow loop and both systems were operated for the same two-phase flow simultaneously. Comparison of the time series of the cross section averaged void fraction from both systems showed sufficient agreement for slug flow at large void fractions, while the fast CT underestimated the void fraction of bubbly flow especially in low void fraction range. For the wire-mesh sensor, coerced deformation of slug bubble interface was found. Further hardware improvement is in progress to achieve better resolution with the fast X-ray CT scanner. (orig.)

  6. A strategy to sample nutrient dynamics across the terrestrial-aquatic interface at NEON sites

    Science.gov (United States)

    Hinckley, E. S.; Goodman, K. J.; Roehm, C. L.; Meier, C. L.; Luo, H.; Ayres, E.; Parnell, J.; Krause, K.; Fox, A. M.; SanClements, M.; Fitzgerald, M.; Barnett, D.; Loescher, H. W.; Schimel, D.

    2012-12-01

    The construction of the National Ecological Observatory Network (NEON) across the U.S. creates the opportunity for researchers to investigate biogeochemical transformations and transfers across ecosystems at local-to-continental scales. Here, we examine a subset of NEON sites where atmospheric, terrestrial, and aquatic observations will be collected for 30 years. These sites are located across a range of hydrological regimes, including flashy rain-driven, shallow sub-surface (perched, pipe-flow, etc), and deep groundwater, which likely affect the chemical forms and quantities of reactive elements that are retained and/or mobilized across landscapes. We present a novel spatial and temporal sampling design that enables researchers to evaluate long-term trends in carbon, nitrogen, and phosphorus biogeochemical cycles under these different hydrological regimes. This design focuses on inputs to the terrestrial system (atmospheric deposition, bulk precipitation), transfers (soil-water and groundwater sources/chemistry), and outputs (surface water, and evapotranspiration). We discuss both data that will be collected as part of the current NEON design, as well as how the research community can supplement the NEON design through collaborative efforts, such as providing additional datasets, including soil biogeochemical processes and trace gas emissions, and developing collaborative research networks. Current engagement with the research community working at the terrestrial-aquatic interface is critical to NEON's success as we begin construction, to ensure that high-quality, standardized and useful data are not only made available, but inspire further, cutting-edge research.

  7. Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces

    International Nuclear Information System (INIS)

    Kirkpatrick, R. James; Kalinichev, Andrey G.

    2008-01-01

    Research supported by this grant focuses on molecular scale understanding of central issues related to the structure and dynamics of geochemically important fluids, fluid-mineral interfaces, and confined fluids using computational modeling and experimental methods. Molecular scale knowledge about fluid structure and dynamics, how these are affected by mineral surfaces and molecular-scale (nano-) confinement, and how water molecules and dissolved species interact with surfaces is essential to understanding the fundamental chemistry of a wide range of low-temperature geochemical processes, including sorption and geochemical transport. Our principal efforts are devoted to continued development of relevant computational approaches, application of these approaches to important geochemical questions, relevant NMR and other experimental studies, and application of computational modeling methods to understanding the experimental results. The combination of computational modeling and experimental approaches is proving highly effective in addressing otherwise intractable problems. In 2006-2007 we have significantly advanced in new, highly promising research directions along with completion of on-going projects and final publication of work completed in previous years. New computational directions are focusing on modeling proton exchange reactions in aqueous solutions using ab initio molecular dynamics (AIMD), metadynamics (MTD), and empirical valence bond (EVB) approaches. Proton exchange is critical to understanding the structure, dynamics, and reactivity at mineral-water interfaces and for oxy-ions in solution, but has traditionally been difficult to model with molecular dynamics (MD). Our ultimate objective is to develop this capability, because MD is much less computationally demanding than quantum-chemical approaches. We have also extended our previous MD simulations of metal binding to natural organic matter (NOM) to a much longer time scale (up to 10 ns) for

  8. Corrosion in the SCWR: insights from molecular dynamics simulations of the supercritical water - iron hydroxide interface

    Energy Technology Data Exchange (ETDEWEB)

    Kallikragas, D.; Plugatyr, A.; Svishchev, I.M., E-mail: dimitrioskallikragas@trentu.ca [Trent University, Peterborough, Ontario (Canada)

    2013-07-01

    The adsorption properties of supercritical water confined between parallel iron (II) hydroxide surfaces were determined through molecular dynamics simulations. Simulations were conducted at temperatures and water densities typically found in the heat transport system of the supercritical water cooled nuclear reactor (SCWR). Surface water layer densities were compared to those of the bulk water. Adsorption coverage was calculated as a function of the number of waters per surface OH group. Images of the water molecules configurations are provided along with the density profile of the adsorption layer. The observed localized adsorption and surface clustering of supercritical water, would likely produce more localized corrosion phenomena in the water bearing components of the SCWR. (author)

  9. Compaction-Based Deformable Terrain Model as an Interface for Real-Time Vehicle Dynamics Simulations

    Science.gov (United States)

    2013-04-16

    N.Y. [20] Wulfsohn, D., and Upadhyaya, S. K., 1992, "Prediction of traction and soil compaction using three-dimensional soil- tyre contact profile," Journal of Terramechanics, 29(6), pp. 541-564. ...the relative speedup of utilizing GPUs for computational acceleration. INTRODUCTION In order to enable off- road vehicle dynamics analysis...ANSI Std Z39-18 Page 2 of 8 Figure 2. Tire geometry used to determine collision points with the terrain In the context of off- road vehicle

  10. A graphical interface based model for wind turbine drive train dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Manwell, J.F.; McGowan, J.G.; Abdulwahid, U.; Rogers, A. [Univ. of Massachusetts, Amherst, MA (United States); McNiff, B. [McNiff Light Industry, Blue Hill, ME (United States)

    1996-12-31

    This paper presents a summary of a wind turbine drive train dynamics code that has been under development at the University of Massachusetts, under National Renewable Energy Laboratory (NREL) support. The code is intended to be used to assist in the proper design and selection of drive train components. This work summarizes the development of the equations of motion for the model, and discusses the method of solution. In addition, a number of comparisons with analytical solutions and experimental field data are given. The summary includes conclusions and suggestions for future work on the model. 13 refs., 10 figs.

  11. Magnetic properties of novel dynamic self-assembled structures generated on the liquid/air interface

    International Nuclear Information System (INIS)

    Snezhko, A.; Aranson, I.S.

    2007-01-01

    We report on experimental and theoretical studies of magnetic properties of recently discovered dynamic multi-segment self-organized structures ('magnetic snakes'). Magnetic order and response of such snakes are determined by a novel unconventional mechanism provided by a self-induced surface wave. It gives rise to a nontrivial magnetic order: the segments of the snake exhibit long-range antiferromagnetic order mediated by the surface waves, while each segment is composed of ferromagnetically aligned chains of microparticles. Magnetic properties of the snakes are probed by in-plane magnetic field. A phenomenological model is proposed to explain the experimental observations

  12. Influence of a lipid interface on protein dynamics in a fungal lipase

    DEFF Research Database (Denmark)

    Peters, Günther H.j.; Bywater, R. P.

    2001-01-01

    performed molecular dynamics simulations. The simulations were performed over 1 to 2 ns using explicit SPC water. The interaction energies between protein and lipid are mainly due to van der Waals contributions reflecting the hydrophobic nature of the lipid molecules. Estimations of the protonation state...... of titratable residues indicated that the negative charge on the fatty acid is stabilized by interactions with the titratable residues Tyr-28, His-143, and His-257. In the presence of a lipid patch, the active site lid opens wider than observed in the corresponding simulations in an aqueous environment...

  13. Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfaces.

    Science.gov (United States)

    Présent, Romain M; Rotureau, Elise; Billard, Patrick; Pagnout, Christophe; Sohm, Bénédicte; Flayac, Justine; Gley, Renaud; Pinheiro, José P; Duval, Jérôme F L

    2017-11-08

    Genetically engineered microorganisms are alternatives to physicochemical methods for remediation of metal-contaminated aquifers due to their remarkable bioaccumulation capacities. The design of such biosystems would benefit from the elaboration of a sound quantitative connection between performance in terms of metal removal from aqueous solution and dynamics of the multiscale processes leading to metal biouptake. In this work, this elaboration is reported for Escherichia coli cells modified to overexpress intracellular metallothionein (MTc), a strong proteinaceous metal chelator. Depletion kinetics of Cd(ii) from bulk solution following biouptake and intracellular accumulation is addressed as a function of cell volume fraction using electroanalytical probes and ligand exchange-based analyses. It is shown that metal biouptake in the absence and presence of MTc is successfully interpreted on the basis of a formalism recently developed for metal partitioning dynamics at biointerfaces with integration of intracellular metal speciation. The analysis demonstrates how fast sequestration of metals by intracellular MTc bypasses metal excretion (efflux) and enhances the rate of metal depletion to an extent such that complete removal is achieved at sufficiently large cell volume fractions. The magnitude of the stability constant of nanoparticulate metal-MTc complexes, as derived from refined analysis of macroscopic bulk metal depletion data, is further confirmed by independent electrochemical measurement of metal binding by purified MTc extracts.

  14. Dynamic fluorescence imaging with molecular agents for cancer detection

    Science.gov (United States)

    Kwon, Sun Kuk

    Non-invasive dynamic optical imaging of small animals requires the development of a novel fluorescence imaging modality. Herein, fluorescence imaging is demonstrated with sub-second camera integration times using agents specifically targeted to disease markers, enabling rapid detection of cancerous regions. The continuous-wave fluorescence imaging acquires data with an intensified or an electron-multiplying charge-coupled device. The work presented in this dissertation (i) assessed dose-dependent uptake using dynamic fluorescence imaging and pharmacokinetic (PK) models, (ii) evaluated disease marker availability in two different xenograft tumors, (iii) compared the impact of autofluorescence in fluorescence imaging of near-infrared (NIR) vs. red light excitable fluorescent contrast agents, (iv) demonstrated dual-wavelength fluorescence imaging of angiogenic vessels and lymphatics associated with a xenograft tumor model, and (v) examined dynamic multi-wavelength, whole-body fluorescence imaging with two different fluorescent contrast agents. PK analysis showed that the uptake of Cy5.5-c(KRGDf) in xenograft tumor regions linearly increased with doses of Cy5.5-c(KRGDf) up to 1.5 nmol/mouse. Above 1.5 nmol/mouse, the uptake did not increase with doses, suggesting receptor saturation. Target to background ratio (TBR) and PK analysis for two different tumor cell lines showed that while Kaposi's sarcoma (KS1767) exhibited early and rapid uptake of Cy5.5-c(KRGDf), human melanoma tumors (M21) had non-significant TBR differences and early uptake rates similar to the contralateral normal tissue regions. The differences may be due to different compartment location of the target. A comparison of fluorescence imaging with NIR vs. red light excitable fluorescent dyes demonstrates that NIR dyes are associated with less background signal, enabling rapid tumor detection. In contrast, animals injected with red light excitable fluorescent dyes showed high autofluorescence. Dual

  15. Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra

    Directory of Open Access Journals (Sweden)

    José A. Martinez-Gonzalez

    2017-11-01

    Full Text Available Molecular-dynamics simulations for silicon, hydrogen- and hydroxyl-terminated silicon in contact with liquid water, at 220 and 300 K, display water-density ‘ordering’ along the laboratory z-axis, emphasising the hydrophobicity of the different systems and the position of this first adsorbed layer. Density of states (DOS of the oxygen and proton velocity correlation functions (VACFs and infrared (IR spectra of the first monolayer of adsorbed water, calculated via Fourier transformation, indicate similarities to more confined, ice-like dynamical behaviour (redolent of ice. It was observed that good qualitative agreement is obtained between the DOS for this first layer in all systems. The DOS for the lower-frequency zone indicates that for the interface studied (i.e., the first layer near the surface, the water molecules try to organise in a similar form, and that this form is intermediate between liquid water and ice. For IR spectra, scrutiny of the position of the highest-intensity peaks for the stretching and bending bands indicate that such water molecules in the first solvating layer are organised in an intermediate fashion between ice and liquid water.

  16. Water Orientation at Ceramide/Water Interfaces Studied by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulation

    KAUST Repository

    Adhikari, Aniruddha

    2016-10-10

    Lipid/water interaction is essential for many biological processes. The water structure at the nonionic lipid interface remains little known, and there is no scope of a priori prediction of water orientation at nonionic interfaces, either. Here, we report our study combining advanced nonlinear spectroscopy and molecular dynamics simulation on the water orientation at the ceramide/water interface. We measured χ spectrum in the OH stretch region of ceramide/isotopically diluted water interface using heterodyne-detected vibrational sum-frequency generation spectroscopy and found that the interfacial water prefers an overall hydrogen-up orientation. Molecular dynamics simulation indicates that this preferred hydrogen-up orientation of water is determined by a delicate balance between hydrogen-up and hydrogen-down orientation induced by lipid-water and intralipid hydrogen bonds. This mechanism also suggests that water orientation at neutral lipid interfaces depends highly on the chemical structure of the lipid headgroup, in contrast to the charged lipid interfaces where the net water orientation is determined solely by the charge of the lipid headgroup.

  17. Preferential flow in the vadose zone and interface dynamics: Impact of microbial exudates

    Science.gov (United States)

    Li, Biting; Pales, Ashley R.; Clifford, Heather M.; Kupis, Shyla; Hennessy, Sarah; Liang, Wei-Zhen; Moysey, Stephen; Powell, Brian; Finneran, Kevin T.; Darnault, Christophe J. G.

    2018-03-01

    In the hydrological cycle, the infiltration process is a critical component in the distribution of water into the soil and in the groundwater system. The nonlinear dynamics of the soil infiltration process yield preferential flow which affects the water distribution in soil. Preferential flow is influenced by the interactions between water, soil, plants, and microorganisms. Although the relationship among the plant roots, their rhizodeposits and water transport in soil has been the subject of extensive study, the effect of microbial exudates has been studied in only a few cases. Here the authors investigated the influence of two artificial microbial exudates-catechol and riboflavin-on the infiltration process, particularly unstable fingered flow, one form of preferential flow. Flow experiments investigating the effects of types and concentrations of microbial exudates on unstable fingered flow were conducted in a two-dimensional tank that was filled with ASTM

  18. Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces

    Science.gov (United States)

    English, Niall J.; Kavathekar, Ritwik S.; MacElroy, J. M. D.

    2012-12-01

    Equilibrium classical molecular dynamics (MD) simulations have been performed to investigate the hydrogen-bonding kinetics of water in contact with rutile-(110), rutile-(101), rutile-(100), and anatase-(101) surfaces at room temperature (300 K). It was observed that anatase-(101) exhibits the longest-lived hydrogen bonds in terms of overall persistence, followed closely by rutile-(110). The relaxation times, defined as the integral of the autocorrelation of the hydrogen bond persistence function, were also longer for these two cases, while decay of the autocorrelation function was slower. The increased number and overall persistence of hydrogen bonds in the adsorbed water monolayers at these surfaces, particularly for anatase-(101), may serve to promote possible water photolysis activity thereon.

  19. Molecular-dynamics study of solid–liquid interface migration in fcc metals

    International Nuclear Information System (INIS)

    Mendelev, M I; Rahman, M J; Hoyt, J J; Asta, M

    2010-01-01

    In order to establish a link between various structural and kinetic properties of metals and the crystal–melt interfacial mobility, free-solidification molecular-dynamics simulations have been performed for a total of nine embedded atom method interatomic potentials describing pure Al, Cu and Ni. To fully explore the space of materials properties three new potentials have been developed. The new potentials are based on a previous description of Al, but in each case the liquid structure, the melting point and/or the latent heat are varied considerably. The kinetic coefficient, μ, for all systems has been compared with several theoretical predictions. It is found that at temperatures close to the melting point the magnitude of μ correlates well with the value of the diffusion coefficient in the liquid

  20. Molecular dynamics investigation on adsorption layer of alcohols at the air/brine interface.

    Science.gov (United States)

    Nguyen, Cuong V; Phan, Chi M; Ang, Ha M; Nakahara, Hiromichi; Shibata, Osamu; Moroi, Yoshikiyo

    2015-01-01

    Alcohols are a significant group of surfactants which have been employed extensively in industry to improve the interfacial effects. Recently, the change in surface potential (ΔV) of two isomeric hexanols, methyl isobutyl carbinol (MIBC) and 1-hexanol, was investigated by using an ionizing (241)Am electrode. It clearly showed the opposite effects between MIBC and 1-hexanol in the interfacial zone: one enhanced the presence of cations, whereas the other enhanced the presence of anions. This study employs molecular dynamics simulation to provide new insights into the interactions between alcohol molecules and ions as well as water at the molecular level. The results qualitatively agreed with the experimental data and verified the significance of MIBC branching structure on the molecular arrangement within the interfacial zone. The results also highlighted the role of the second water layer on the interfacial properties.

  1. Investigation of the graphene-electrolyte interface in Li-air batteries: A molecular dynamics study

    Science.gov (United States)

    Pavlov, S. V.; Kislenko, S. A.

    2018-01-01

    In this work the behavior of the main reactants (Li+, O2) of the oxygen reduction reaction (ORR) in acetonitrile solvent near the multi-layer graphene edge has been studied. It was observed by molecular dynamics simulations that the concentration distributions of the Li+ and O2 represent a “chessboard” structure. It was ascertained that the concentrations of the lithium ions and oxygen molecules reach their maximum values near the graphene edges pushed out from the surface, which may act as nucleation centers for the formation of crystalline products of the ORR. The maps of the free energy were estimated for the Li+ and O2. Energy optimal trajectories for the adsorption of oxygen molecules and lithium ions were found. Moreover, the distributions of the electric potential were obtained near the following carbon surfaces: single- and multi-layer graphene edge, graphene plane, which shows the qualitative differences in the double-layer structure.

  2. Opto-electronic conversion logic behaviour through dynamic modulation of electron/energy transfer states at the TiO2-carbon quantum dot interface.

    Science.gov (United States)

    Wang, Fang; Zhang, Yonglai; Liu, Yang; Wang, Xuefeng; Shen, Mingrong; Lee, Shuit-Tong; Kang, Zhenhui

    2013-03-07

    Here we show a bias-mediated electron/energy transfer process at the CQDs-TiO(2) interface for the dynamic modulation of opto-electronic properties. Different energy and electron transfer states have been observed in the CQDs-TNTs system due to the up-conversion photoluminescence and the electron donation/acceptance properties of the CQDs decorated on TNTs.

  3. Forest Management and the Evolution of Project Design in Dynamic Wildland Urban Interface Fire Environments

    Science.gov (United States)

    Conway, S.

    2014-12-01

    The Truckee Ranger District on the Tahoe National Forest, in the heart of the Sierra Nevada Mountains, has a rich history of human activities. Native American influences, comstock-era logging, fire suppression, development, and recreation have all shaped the natural environment into what it is today. Like much of our national forests in California, forest conditions that have developed are generally much more homogenous and less resistant to disturbance from fire, insect, and disease than they might have been without the myriad of human influences. However, in order to improve the resiliency of our forests to stand replacing disturbances like high severity fire, while managing for integrated anthropomorphic values, it is imperative that management evolve to meet those dynamic needs. Recent advances in remote sensing and GIS allow land managers more access to forest information and can inform site specific prescriptions to change site specific undesirable conditions. It is ecologically and politically complex, yet our forests deserve that microscope. This particular presentation will focus on how the Truckee Ranger District began this process of incorporating several values, generated from stakeholder collaboration, into one project's goals and how those lessons learned informed their most recent project.

  4. Fluid dynamic interface between hull and hydrofoil; Sentai to suichuyoku no ryutai rikigakuteki kansho ni tsuite

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, K; Ando, J; Nakatake, K [Kyushu University, Fukuoka (Japan). Faculty of Engineering

    1996-04-10

    For the high-speed ship with hydrofoil, it is important to grasp the mutual interference between its hydrofoil and hull. In this study, effects of the state of hydrofoils and velocity on the hull were fluid-dynamically investigated through the numerical calculation by means of Rankine source method using a Wigley model with two hydrofoils. Before considering the model with hydrofoils, the attitude change of a hull without hydrofoils during traveling in high-speed was examined. For the high-speed ship, various measuring systems have been conceived due to the large change in its attitude. The Wigley model has been used for the numerical calculation when considering the attitude change in the medium- and low-speed regions. In this study, resistance tests without constraining the sinkage and trim were conducted using a Wigley model in the high-speed region around Fn=1.0, which have not been usually conducted. The attitude changes were compared with the numerical calculation results by the Rankine source method. The wave making resistance and attitude change of the Wigley model with hydrofoils were also calculated. 12 refs., 10 figs.

  5. submitter Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    CERN Document Server

    Xydou, A; Aicheler, M; Djurabekova, F

    2016-01-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature $(T_m)$. The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculate...

  6. Interfaces of dicationic ionic liquids and graphene: a molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Li, Song; Feng, Guang; Cummings, Peter T

    2014-01-01

    Molecular dynamics simulations were performed to investigate the interfacial structure and capacitance of electrical double layers (EDLs) in dicationic ionic liquids (DILs) 1-alkyl-3-dimethylimidazolium tetrafluoroborate [C n (mim) 2 ](BF 4 ) 2 (n = 3, 6, 9), with respect to a baseline of a monocationic ionic liquid [C 3 mim][BF 4 ], near planar carbon electrodes consisting of graphene sheets. The simulation results show that an adsorbed layer with double peaks is exclusively found for [C 3 (mim) 2 ](BF 4 ) 2 , while a single peak of the other three cations is observed at the neutral electrode, due to the difference in ion–wall interaction and cation–anion association. As the electrode becomes negatively charged, the second peak of [C 3 (mim) 2 ] 2+ is dramatically reduced, whereas those of [C 6 (mim) 2 ] 2+ and [C 9 (mim) 2 ] 2+ become non-trivial. The capacitance–potential curve of EDLs in DILs manifests a transition from camel shape to bell shape as the cation chain length increases, which is attributed to the enlargement of ion adsorption (per unit charge) on the electrode and the decrease of attractive interaction between ions. (paper)

  7. Interfacing polymeric scaffolds with primary pancreatic ductal adenocarcinoma cells to develop 3D cancer models

    NARCIS (Netherlands)

    Ricci, C.; Mota, C.M.; Moscato, S.; D' Alessandro, D.; Ugel, S.; Sartoris, S.; Bronte, V.; Boggi, U.; Campani, D.; Funel, N.; Moroni, Lorenzo; Danti, S.

    2014-01-01

    We analyzed the interactions between human primary cells from pancreatic ductal adenocarcinoma (PDAC) and polymeric scaffolds to develop 3D cancer models useful for mimicking the biology of this tumor. Three scaffold types based on two biocompatible polymeric formulations, such as poly(vinyl

  8. The Bioelectric Code: Reprogramming Cancer and Aging From the Interface of Mechanical and Chemical Microenvironments

    Directory of Open Access Journals (Sweden)

    Brian B. Silver

    2018-03-01

    Full Text Available Cancer is a complex, heterogeneous group of diseases that can develop through many routes. Broad treatments such as chemotherapy destroy healthy cells in addition to cancerous ones, but more refined strategies that target specific pathways are usually only effective for a limited number of cancer types. This is largely due to the multitude of physiological variables that differ between cells and their surroundings. It is therefore important to understand how nature coordinates these variables into concerted regulation of growth at the tissue scale. The cellular microenvironment might then be manipulated to drive cells toward a desired outcome at the tissue level. One unexpected parameter, cellular membrane voltage (Vm, has been documented to exert control over cellular behavior both in culture and in vivo. Manipulating this fundamental cellular property influences a remarkable array of organism-wide patterning events, producing striking outcomes in both tumorigenesis as well as regeneration. These studies suggest that Vm is not only a key intrinsic cellular property, but also an integral part of the microenvironment that acts in both space and time to guide cellular behavior. As a result, there is considerable interest in manipulating Vm both to treat cancer as well as to regenerate organs damaged or deteriorated during aging. However, such manipulations have produced conflicting outcomes experimentally, which poses a substantial barrier to understanding the fundamentals of bioelectrical reprogramming. Here, we summarize these inconsistencies and discuss how the mechanical microenvironment may impact bioelectric regulation.

  9. Moving domain computational fluid dynamics to interface with an embryonic model of cardiac morphogenesis.

    Directory of Open Access Journals (Sweden)

    Juhyun Lee

    Full Text Available Peristaltic contraction of the embryonic heart tube produces time- and spatial-varying wall shear stress (WSS and pressure gradients (∇P across the atrioventricular (AV canal. Zebrafish (Danio rerio are a genetically tractable system to investigate cardiac morphogenesis. The use of Tg(fli1a:EGFP (y1 transgenic embryos allowed for delineation and two-dimensional reconstruction of the endocardium. This time-varying wall motion was then prescribed in a two-dimensional moving domain computational fluid dynamics (CFD model, providing new insights into spatial and temporal variations in WSS and ∇P during cardiac development. The CFD simulations were validated with particle image velocimetry (PIV across the atrioventricular (AV canal, revealing an increase in both velocities and heart rates, but a decrease in the duration of atrial systole from early to later stages. At 20-30 hours post fertilization (hpf, simulation results revealed bidirectional WSS across the AV canal in the heart tube in response to peristaltic motion of the wall. At 40-50 hpf, the tube structure undergoes cardiac looping, accompanied by a nearly 3-fold increase in WSS magnitude. At 110-120 hpf, distinct AV valve, atrium, ventricle, and bulbus arteriosus form, accompanied by incremental increases in both WSS magnitude and ∇P, but a decrease in bi-directional flow. Laminar flow develops across the AV canal at 20-30 hpf, and persists at 110-120 hpf. Reynolds numbers at the AV canal increase from 0.07±0.03 at 20-30 hpf to 0.23±0.07 at 110-120 hpf (p< 0.05, n=6, whereas Womersley numbers remain relatively unchanged from 0.11 to 0.13. Our moving domain simulations highlights hemodynamic changes in relation to cardiac morphogenesis; thereby, providing a 2-D quantitative approach to complement imaging analysis.

  10. ADHESION EFFECTS WITHIN THE HARD MATTER – SOFT MATTER INTERFACE: MOLECULAR DYNAMICS

    Directory of Open Access Journals (Sweden)

    Alexey Tsukanov

    2016-12-01

    Full Text Available In the present study three soft matter – hard matter systems consisting of different nanomaterials and organic molecules were studied using the steered molecular dynamics approach in order to reveal regularities in the formation of organic-inorganic hybrids and the stability of multimolecular complexes, as well as to analyze the energy aspects of adhesion between bio-molecules and layered ceramics. The combined process free energy estimation (COPFEE procedure was used for quantitative and qualitative assessment of the considered heterogeneous systems. Interaction of anionic and cationic amino acids with the surface of a [Mg4Al2(OH122+ 2Cl–] layered double hydroxide (LDH nanosheet was considered. In both cases, strong adhesion was observed despite the opposite signs of electric charge. The free energy of the aspartic amino acid anion, which has two deprotonated carboxylic groups, was determined to be –45 kJ/mol for adsorption on the LDH surface. For the cationic arginine, with only one carboxylic group and a positive net charge, the energy of adsorption was –26 kJ/mol, which is twice higher than that of chloride anion adsorption on the same cationic nanosheet. This fact clearly demonstrates the capability of “soft matter” species to adjust themselves and fit into the surface, minimizing energy of the system. The adsorption of protonated histamine, having no carboxylic groups, on a boehmite nanosheet is also energetically favorable, but the depth of free energy well is quite small at 3.6 kJ/mol. In the adsorbed state the protonated amino-group of histamine plays the role of proton donor, while the hydroxyl oxygens of the layered hydroxide have the role of proton acceptor, which is unusual. The obtained results represent a small step towards further understanding of the adhesion effects within the hard matter – soft matter contact zone.

  11. Musculoskeletal model-based control interface mimics physiologic hand dynamics during path tracing task

    Science.gov (United States)

    Crouch, Dustin L.; (Helen Huang, He

    2017-06-01

    Objective. We investigated the feasibility of a novel, customizable, simplified EMG-driven musculoskeletal model for estimating coordinated hand and wrist motions during a real-time path tracing task. Approach. A two-degree-of-freedom computational musculoskeletal model was implemented for real-time EMG-driven control of a stick figure hand displayed on a computer screen. After 5-10 minutes of undirected practice, subjects were given three attempts to trace 10 straight paths, one at a time, with the fingertip of the virtual hand. Able-bodied subjects completed the task on two separate test days. Main results. Across subjects and test days, there was a significant linear relationship between log-transformed measures of accuracy and speed (Pearson’s r  =  0.25, p  bodied subjects in 8 of 10 trials. For able-bodied subjects, tracing accuracy was lower at the extremes of the model’s range of motion, though there was no apparent relationship between tracing accuracy and fingertip location for the amputee. Our result suggests that, unlike able-bodied subjects, the amputee’s motor control patterns were not accustomed to the multi-joint dynamics of the wrist and hand, possibly as a result of post-amputation cortical plasticity, disuse, or sensory deficits. Significance. To our knowledge, our study is one of very few that have demonstrated the real-time simultaneous control of multi-joint movements, especially wrist and finger movements, using an EMG-driven musculoskeletal model, which differs from the many data-driven algorithms that dominate the literature on EMG-driven prosthesis control. Real-time control was achieved with very little training and simple, quick (~15 s) calibration. Thus, our model is potentially a practical and effective control platform for multifunctional myoelectric prostheses that could restore more life-like hand function for individuals with upper limb amputation.

  12. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Ken-ichi; Singh, Prashant C. [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Nihonyanagi, Satoshi; Tahara, Tahei, E-mail: tahei@riken.jp [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Yamaguchi, Shoichi [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Department of Applied Chemistry, Saitama University, 255 Shimo-Okubo, Saitama 338-8570 (Japan)

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly shows two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.

  13. Freezing hot electrons. Electron transfer and solvation dynamics at D{sub 2}O and NH{sub 3}-metal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Staehler, A.J.

    2007-05-15

    The present work investigates the electron transfer and solvation dynamics at the D{sub 2}O/Cu(111), D{sub 2}O/Ru(001), and NH{sub 3}/Cu(111) interfaces using femtosecond time-resolved two-photon photoelectron spectroscopy. Within this framework, the influence of the substrate, adsorbate structure and morphology, solvation site, coverage, temperature, and solvent on the electron dynamics are studied, yielding microscopic insight into the underlying fundamental processes. Transitions between different regimes of ET, substrate-dominated, barrier-determined, strong, and weak coupling are observed by systematic variation of the interfacial properties and development of empirical model descriptions. It is shown that the fundamental steps of the interfacial electron dynamics are similar for all investigated systems: Metal electrons are photoexcited to unoccupied metal states and transferred into the adlayer via the adsorbate's conduction band. The electrons localize at favorable sites and are stabilized by reorientations of the surrounding polar solvent molecules. Concurrently, they decay back two the metal substrate, as it offers a continuum of unoccupied states. However, the detailed characteristics vary for the different investigated interfaces: For amorphous ice-metal interfaces, the electron transfer is initially, right after photoinjection, dominated by the substrate's electronic surface band structure. With increasing solvation, a transient barrier evolves at the interface that increasingly screens the electrons from the substrate. Tunneling through this barrier becomes the rate-limiting step for ET. The competition of electron decay and solvation leads to lifetimes of the solvated electrons in the order of 100 fs. Furthermore, it is shown that the electrons bind in the bulk of the ice layers, but on the edges of adsorbed D{sub 2}O clusters and that the ice morphology strongly influences the electron dynamics. For the amorphous NH{sub 3}/Cu(111

  14. Managing the interface - An approach through the complexity of the collaborative process of design, integration and realization: a transactional model of the interface actor and dynamics of exchange spaces

    International Nuclear Information System (INIS)

    Nicquevert, B.

    2012-01-01

    In large projects such as particle accelerators or detectors, interfaces and boundaries reveal themselves to be both critical and underestimated. The technical manager, an actor among others, finds himself placed at network nodes where he must set up exchanges spaces in order to generate collaborative behaviours. Starting with case studies from the field of CERN, the thesis follows three principles based on the dia-logical, the hologramic and the self-eco-organization principles, as expanded in the writings on complexity. It puts forward an original methodological matrix construction leading to a transactional model of the interface actor. The collaborative exchanges spaces builds itself as a place for the dynamic transformation of the interface actor into a boundary actor. Intermediate objects, created during the design / integration process, are simultaneously transformed into boundary objects. They are instrumental in the realization of the product: this takes place in the framework of the project which has been determined through a recursive process. The interest generated by such a global and combined approach of this dynamic process leads to the proposal of a 'hyper-compass', with the aim of providing the means for the technical manager to orient his 'acting ↔ thinking'. (author)

  15. Dynamic response of cancer under the influence of immunological activity and therapy

    NARCIS (Netherlands)

    De Vladar, H.P.; Gonzalez, J.A.

    2004-01-01

    The dynamical basis of tumoral growth has been controversial. Many models have been proposed to explain cancer development. The descriptions employ exponential, potential, logistic or Gompertzian growth laws. Some of these models are concerned with the interaction between cancer and the

  16. Constructing a Multiple Covalent Interface and Isolating a Dispersed Structure in Silica/Rubber Nanocomposites with Excellent Dynamic Performance.

    Science.gov (United States)

    Zheng, Junchi; Han, Dongli; Zhao, Suhe; Ye, Xin; Wang, Yiqing; Wu, Youping; Dong, Dong; Liu, Jun; Wu, Xiaohui; Zhang, Liqun

    2018-06-13

    Realizing and manipulating a fine dispersion of silica nanoparticles (NPs) in the polymer matrix is always a great challenge. In this work, we first successfully synthesized N, N'-bis[3-(triethoxysilyl)propyl-isopropanol]-propane-1,3-diamine (TSPD), which was a new interface modifier, aiming to promote the dispersion of silica NPs. Through Fourier transform infrared spectroscopy, nuclear magnetic resonance analysis, and mass spectroscopy, we verified that TSPD contains together six ethoxy groups at its two ends. Then, we used this TSPD to modify the pure silica NPs, and this modified silica was abbreviated as D-MS, which is realized by the thermal gravimetric analysis examination, scanning electron microscopy analysis, and dynamic light scattering results. It was clearly observed that D-MS NPs are connected to one another but are not conglutinated tightly, exhibiting a novel predispersed structure with around 1-2 nm certain extent of interparticle distance. Next, we fabricated the following four elastomer nanocomposites such as pure silica/natural rubber (NR) composite (PS-NR), D-MS/NR composite (DMS-NR), bis-(γ-triethoxysilylpropyl)-tetrasulfide (TESPT)-modified silica/NR composite (TS-NR), and TESPT-modified D-MS/NR composite (T&DMS-NR) and found that the Payne effect is the smallest for T&DMS-NR via the combination use of the D-MS and the traditional coupling agent TESPT, which is attributed to its best dispersion state evidenced by the transmission electron microscopy results. Moreover, by measuring a series of other important mechanical performances such as the stress-strain curve, the dynamic strain dependence of the loss factor, and the heat build-up, we concluded that the T&DMS-NR system greatly exceeds those of the three other rubber composites. In general, this new approach provides a good opportunity to prepare a silica/rubber composite with excellent properties in mechanical strength and dynamic behavior by tailoring the fine dispersion of NPs.

  17. Dynamic modulation of phosphoprotein expression in ovarian cancer xenograft models

    International Nuclear Information System (INIS)

    Koussounadis, Antonis; Langdon, Simon P.; Um, Inhwa; Kay, Charlene; Francis, Kyle E.; Harrison, David J.; Smith, V. Anne

    2016-01-01

    The dynamic changes that occur in protein expression after treatment of a cancer in vivo are poorly described. In this study we measure the effect of chemotherapy over time on the expression of a panel of proteins in ovarian cancer xenograft models. The objective was to identify phosphoprotein and other protein changes indicative of pathway activation that might link with drug response. Two xenograft models, platinum-responsive OV1002 and platinum-unresponsive HOX424, were used. Treatments were carboplatin and carboplatin-paclitaxel. Expression of 49 proteins over 14 days post treatment was measured by quantitative immunofluorescence and analysed by AQUA. Carboplatin treatment in the platinum-sensitive OV1002 model triggered up-regulation of cell cycle, mTOR and DDR pathways, while at late time points WNT, invasion, EMT and MAPK pathways were modulated. Estrogen receptor-alpha (ESR1) and ERBB pathways were down-regulated early, within 24 h from treatment administration. Combined carboplatin-paclitaxel treatment triggered a more extensive response in the OV1002 model modulating expression of 23 of 49 proteins. Therefore the cell cycle and DDR pathways showed similar or more pronounced changes than with carboplatin alone. In addition to expression of pS6 and pERK increasing, components of the AKT pathway were modulated with pAKT increasing while its regulator PTEN was down-regulated early. WNT signaling, EMT and invasion markers were modulated at later time points. Additional pathways were also observed with the NFκB and JAK/STAT pathways being up-regulated. ESR1 was down-regulated as was HER4, while further protein members of the ERBB pathway were upregulated late. By contrast, in the carboplatin-unresponsive HOX 424 xenograft, carboplatin only modulated expression of MLH1 while carboplatin-paclitaxel treatment modulated ESR1 and pMET. Thirteen proteins were modulated by carboplatin and a more robust set of changes by carboplatin-paclitaxel. Early changes included

  18. Development of a general coupling interface for the fuel performance code TRANSURANUS – Tested with the reactor dynamics code DYN3D

    International Nuclear Information System (INIS)

    Holt, L.; Rohde, U.; Seidl, M.; Schubert, A.; Van Uffelen, P.; Macián-Juan, R.

    2015-01-01

    Highlights: • A general coupling interface was developed for couplings of the TRANSURANUS code. • With this new tool simplified fuel behavior models in codes can be replaced. • Applicable e.g. for several reactor types and from normal operation up to DBA. • The general coupling interface was applied to the reactor dynamics code DYN3D. • The new coupled code system DYN3D–TRANSURANUS was successfully tested for RIA. - Abstract: A general interface is presented for coupling the TRANSURANUS fuel performance code with thermal hydraulics system, sub-channel thermal hydraulics, computational fluid dynamics (CFD) or reactor dynamics codes. As first application the reactor dynamics code DYN3D was coupled at assembly level in order to describe the fuel behavior in more detail. In the coupling, DYN3D provides process time, time-dependent rod power and thermal hydraulics conditions to TRANSURANUS, which in case of the two-way coupling approach transfers parameters like fuel temperature and cladding temperature back to DYN3D. Results of the coupled code system are presented for the reactivity transient scenario, initiated by control rod ejection. More precisely, the two-way coupling approach systematically calculates higher maximum values for the node fuel enthalpy. These differences can be explained thanks to the greater detail in fuel behavior modeling. The numerical performance for DYN3D–TRANSURANUS was proved to be fast and stable. The coupled code system can therefore improve the assessment of safety criteria, at a reasonable computational cost

  19. Bladder cancer: Evaluation of staging accuracy using dynamic MRI

    International Nuclear Information System (INIS)

    Rajesh, A.; Sokhi, H.K.; Fung, R.; Mulcahy, K.A.; Bankart, M.J.G.

    2011-01-01

    Aim: To assess the accuracy of magnetic resonance imaging (MRI) in staging bladder cancer and to assess whether dynamic gadolinium-enhanced sequences have any added benefit in staging. Materials and methods: Over a 22 month period, the MRI findings of 100 consecutive patients with histologically proven transitional cell carcinoma (TCC) of the bladder were reviewed. The T stage was assessed independently on T2-weighted imaging alone and in combination with gadolinium-enhanced MRI. The final histological diagnosis was considered the reference standard. Statistical analysis was performed to ascertain stage-by-stage accuracy. Accuracy of MRI in differentiating superficial (≤T1) from invasive (≥T2) and in differentiating organ-confined (≤T2) from non-organ-confined (≥T3) disease was assessed. Results: On a stage-by-stage basis, tumours were correctly staged using MRI in 63% of patients (observed agreement = 0.63, weighted kappa = 0.57). The sensitivity and specificity of MRI to differentiate between superficial (≤T1) from invasive (≥T2) disease was 78.2 and 93.3%. The observed agreement for this group was 85% (kappa = 70%; p < 0.0001). The sensitivity and specificity of MRI to differentiate between organ-confined (≤T2) from non-organ confined (≥T3) disease was 90.5 and 60%. The observed agreement for this group was 89% (kappa = 30%; p < 0.01). Gadolinium-enhanced images improved staging in only three patients. Conclusion: In the present study MRI was found to be a moderately accurate tool in assessing the T stage. Agreement on a stage-by-stage basis was good. Agreement for differentiating between non-invasive versus muscle-invasive disease was good and that for organ-confined versus non-organ-confined disease was fair. Routine use of gadolinium-enhanced images is not routinely required.

  20. Bladder cancer: Evaluation of staging accuracy using dynamic MRI

    Energy Technology Data Exchange (ETDEWEB)

    Rajesh, A., E-mail: arajesh27@hotmail.com [Department of Radiology, University Hospitals of Leicester NHS Trust, Leicester General Hospital (United Kingdom); Sokhi, H.K.; Fung, R.; Mulcahy, K.A. [Department of Radiology, University Hospitals of Leicester NHS Trust, Leicester General Hospital (United Kingdom); Bankart, M.J.G. [Department of Health Sciences, University of Leicester, Leicester (United Kingdom)

    2011-12-15

    Aim: To assess the accuracy of magnetic resonance imaging (MRI) in staging bladder cancer and to assess whether dynamic gadolinium-enhanced sequences have any added benefit in staging. Materials and methods: Over a 22 month period, the MRI findings of 100 consecutive patients with histologically proven transitional cell carcinoma (TCC) of the bladder were reviewed. The T stage was assessed independently on T2-weighted imaging alone and in combination with gadolinium-enhanced MRI. The final histological diagnosis was considered the reference standard. Statistical analysis was performed to ascertain stage-by-stage accuracy. Accuracy of MRI in differentiating superficial ({<=}T1) from invasive ({>=}T2) and in differentiating organ-confined ({<=}T2) from non-organ-confined ({>=}T3) disease was assessed. Results: On a stage-by-stage basis, tumours were correctly staged using MRI in 63% of patients (observed agreement = 0.63, weighted kappa = 0.57). The sensitivity and specificity of MRI to differentiate between superficial ({<=}T1) from invasive ({>=}T2) disease was 78.2 and 93.3%. The observed agreement for this group was 85% (kappa = 70%; p < 0.0001). The sensitivity and specificity of MRI to differentiate between organ-confined ({<=}T2) from non-organ confined ({>=}T3) disease was 90.5 and 60%. The observed agreement for this group was 89% (kappa = 30%; p < 0.01). Gadolinium-enhanced images improved staging in only three patients. Conclusion: In the present study MRI was found to be a moderately accurate tool in assessing the T stage. Agreement on a stage-by-stage basis was good. Agreement for differentiating between non-invasive versus muscle-invasive disease was good and that for organ-confined versus non-organ-confined disease was fair. Routine use of gadolinium-enhanced images is not routinely required.

  1. TH-AB-BRB-05: Using a Research Real-Time Control Interface to Go Beyond Dynamic MLC Tracking

    Energy Technology Data Exchange (ETDEWEB)

    Nill, S. [The Institute of Cancer Research (United Kingdom)

    2016-06-15

    Current state-of-the art digital C-arm medical linear accelerators are capable of delivering radiation treatments with high level of automation, which affords coordinated motions of gantry, couch, and multileaf collimator (MLC) with dose rate modulations. The new machine capacity has shown the potential to bring substantially improved radiation dosimetry and/or delivery efficiency to many challenging diseases. Combining an integrated beam orientation optimization algorithm with automated machine navigation, markedly improved dose conformity has been achieved using 4ρ therapy. Trajectory modulated radiation therapy (TMAT) can be used to deliver highly conformal dose to partial breast or to carve complex dose distribution for therapy involving extended volumes such as total marrow and total lymph node treatment. Dynamic electron arc radiotherapy (DEAR) not only overcomes the deficiencies of conventional electron therapy in dose conformity and homogeneity but also achieves so without patient-specific shields. The combination of MLC and couch tracking provides improved motion management of thoracic and abdominal tumors. A substantial body of work has been done in these technological advances for clinical translation. The proposed symposium will provide a timely review of these exciting opportunities. Learning Objectives: Recognize the potential of using digitally controlled linacs for clinically significant improvements in delivered dose distributions for various treatment sites. Identify existing approaches to treatment planning, optimization and delivery for treatment techniques utilizing the advanced functions of digital linacs and venues for further development and improvement. Understand methods for testing and validating delivery system performance. Identify tools available on current delivery systems for implementation and control for such treatments. Obtain the update in clinical applications, trials and regulatory approval. K. Sheng, NIH U19AI067769, NIH R43

  2. TH-AB-BRB-05: Using a Research Real-Time Control Interface to Go Beyond Dynamic MLC Tracking

    International Nuclear Information System (INIS)

    Nill, S.

    2016-01-01

    Current state-of-the art digital C-arm medical linear accelerators are capable of delivering radiation treatments with high level of automation, which affords coordinated motions of gantry, couch, and multileaf collimator (MLC) with dose rate modulations. The new machine capacity has shown the potential to bring substantially improved radiation dosimetry and/or delivery efficiency to many challenging diseases. Combining an integrated beam orientation optimization algorithm with automated machine navigation, markedly improved dose conformity has been achieved using 4ρ therapy. Trajectory modulated radiation therapy (TMAT) can be used to deliver highly conformal dose to partial breast or to carve complex dose distribution for therapy involving extended volumes such as total marrow and total lymph node treatment. Dynamic electron arc radiotherapy (DEAR) not only overcomes the deficiencies of conventional electron therapy in dose conformity and homogeneity but also achieves so without patient-specific shields. The combination of MLC and couch tracking provides improved motion management of thoracic and abdominal tumors. A substantial body of work has been done in these technological advances for clinical translation. The proposed symposium will provide a timely review of these exciting opportunities. Learning Objectives: Recognize the potential of using digitally controlled linacs for clinically significant improvements in delivered dose distributions for various treatment sites. Identify existing approaches to treatment planning, optimization and delivery for treatment techniques utilizing the advanced functions of digital linacs and venues for further development and improvement. Understand methods for testing and validating delivery system performance. Identify tools available on current delivery systems for implementation and control for such treatments. Obtain the update in clinical applications, trials and regulatory approval. K. Sheng, NIH U19AI067769, NIH R43

  3. Diffusion between evolving interfaces

    International Nuclear Information System (INIS)

    Juntunen, Janne; Merikoski, Juha

    2010-01-01

    Diffusion in an evolving environment is studied by continuous-time Monte Carlo simulations. Diffusion is modeled by continuous-time random walkers on a lattice, in a dynamic environment provided by bubbles between two one-dimensional interfaces driven symmetrically towards each other. For one-dimensional random walkers constrained by the interfaces, the bubble size distribution dominates diffusion. For two-dimensional random walkers, it is also controlled by the topography and dynamics of the interfaces. The results of the one-dimensional case are recovered in the limit where the interfaces are strongly driven. Even with simple hard-core repulsion between the interfaces and the particles, diffusion is found to depend strongly on the details of the dynamical rules of particles close to the interfaces.

  4. NOD1CARD Might Be Using Multiple Interfaces for RIP2-Mediated CARD-CARD Interaction: Insights from Molecular Dynamics Simulation.

    Directory of Open Access Journals (Sweden)

    Jitendra Maharana

    Full Text Available The nucleotide-binding and oligomerization domain (NOD-containing protein 1 (NOD1 plays the pivotal role in host-pathogen interface of innate immunity and triggers immune signalling pathways for the maturation and release of pro-inflammatory cytokines. Upon the recognition of iE-DAP, NOD1 self-oligomerizes in an ATP-dependent fashion and interacts with adaptor molecule receptor-interacting protein 2 (RIP2 for the propagation of innate immune signalling and initiation of pro-inflammatory immune responses. This interaction (mediated by NOD1 and RIP2 helps in transmitting the downstream signals for the activation of NF-κB signalling pathway, and has been arbitrated by respective caspase-recruitment domains (CARDs. The so-called CARD-CARD interaction still remained contradictory due to inconsistent results. Henceforth, to understand the mode and the nature of the interaction, structural bioinformatics approaches were employed. MD simulation of modelled 1:1 heterodimeric complexes revealed that the type-Ia interface of NOD1CARD and the type-Ib interface of RIP2CARD might be the suitable interfaces for the said interaction. Moreover, we perceived three dynamically stable heterotrimeric complexes with an NOD1:RIP2 ratio of 1:2 (two numbers and 2:1. Out of which, in the first trimeric complex, a type-I NOD1-RIP2 heterodimer was found interacting with an RIP2CARD using their type-IIa and IIIa interfaces. However, in the second and third heterotrimer, we observed type-I homodimers of NOD1 and RIP2 CARDs were interacting individually with RIP2CARD and NOD1CARD (in type-II and type-III interface, respectively. Overall, this study provides structural and dynamic insights into the NOD1-RIP2 oligomer formation, which will be crucial in understanding the molecular basis of NOD1-mediated CARD-CARD interaction in higher and lower eukaryotes.

  5. Disrupted Skeletal Muscle Mitochondrial Dynamics, Mitophagy, and Biogenesis during Cancer Cachexia: A Role for Inflammation

    Science.gov (United States)

    VanderVeen, Brandon N.; Fix, Dennis K.

    2017-01-01

    Chronic inflammation is a hallmark of cancer cachexia in both patients and preclinical models. Cachexia is prevalent in roughly 80% of cancer patients and accounts for up to 20% of all cancer-related deaths. Proinflammatory cytokines IL-6, TNF-α, and TGF-β have been widely examined for their regulation of cancer cachexia. An established characteristic of cachectic skeletal muscle is a disrupted capacity for oxidative metabolism, which is thought to contribute to cancer patient fatigue, diminished metabolic function, and muscle mass loss. This review's primary objective is to highlight emerging evidence linking cancer-induced inflammation to the dysfunctional regulation of mitochondrial dynamics, mitophagy, and biogenesis in cachectic muscle. The potential for either muscle inactivity or exercise to alter mitochondrial dysfunction during cancer cachexia will also be discussed. PMID:28785374

  6. A wide variety of dynamic contrast-enhanced MR appearances of breast cancer: Pathologic correlation study

    International Nuclear Information System (INIS)

    Onishi, Masayuki; Furukawa, Akira; Takahashi, Masashi; Murata, Kiyoshi

    2008-01-01

    Purpose: The aim of this study was to elucidate the characteristic magnetic resonance (MR) appearance of breast cancers, as well as, its variations and to investigate the pathology providing different patterns of dynamic-MR appearances. Materials and methods: Fifty-two women with cancer underwent mastectomy (52 tumors resected) and had MR imaging at our institution between April 2001 and March 2004. MR images of T1WI, T2WI, dynamic-MRI and contrast-enhanced T1WI were obtained and evaluated. Dynamic-MR images were correlated with pathological findings. Results: Common MR appearance of breast cancer was a focal mass either with irregular or spiculated margins with similar signal intensity on T1WI as and similar to higher signal intensity on T2WI compared to the normal mammary gland. On static contrast-enhanced T1WI, apparent enhancement was typically observed. On dynamic MRI, tumor-rim-enhancement on an early phase image and washout enhancement pattern on dynamic images, both characteristic for breast cancer, were observed, however, the prevalence of them was relatively low, which could be explained by the variation of histopathology among breast cancer nodules. Conclusion: In diagnosing breast masses on MRI, as well as the common and characteristic findings of breast cancer, the variations of MR findings and their underlying histopathology should also be considered

  7. Effects of Force Fields on Interface Dynamics, in view of Two-Phase Heat Transfer Enhancement and Phase Management for Space Applications

    Science.gov (United States)

    Di Marco, P.; Saccone, G.

    2017-11-01

    On earth, gravity barely influences the dynamics of interfaces. For what concerns bubbles, buoyancy governs the dynamics of boiling mechanism and thus affects boiling heat transfer capacity. While, for droplets, the coupled effects of wettability and gravity affects interface exchanges. In space, in the lack of gravity, rules are changed and new phenomena come into play. The present work is aimed to study the effects of electric field on the shape and behaviour of bubbles and droplets in order to understand how to handle microgravity applications; in particular, the replacement of gravity with electric field and their coupled effects are evaluated. The experiments spread over different setups, gravity conditions, working fluids, interface conditions. Droplets and bubbles have been analysed with and without electric field, with and without (adiabatic) heat and mass transfer across the interface. Furthermore, the results of the 4 ESA Parabolic Flight Campaigns (PFC 58, 60, 64 & 66), for adiabatic bubbles, adiabatic droplets and evaporating droplets, will be summarized, discussed, and compared with the ground tests.

  8. Water and sediment temperature dynamics in shallow tidal environments: The role of the heat flux at the sediment-water interface

    Science.gov (United States)

    Pivato, M.; Carniello, L.; Gardner, J.; Silvestri, S.; Marani, M.

    2018-03-01

    In the present study, we investigate the energy flux at the sediment-water interface and the relevance of the heat exchanged between water and sediment for the water temperature dynamics in shallow coastal environments. Water and sediment temperature data collected in the Venice lagoon show that, in shallow, temperate lagoons, temperature is uniform within the water column, and enabled us to estimate the net heat flux at the sediment-water interface. We modeled this flux as the sum of a conductive component and of the solar radiation reaching the bottom, finding the latter being negligible. We developed a "point" model to describe the temperature dynamics of the sediment-water continuum driven by vertical energy transfer. We applied the model considering conditions characterized by negligible advection, obtaining satisfactory results. We found that the heat exchange between water and sediment is crucial for describing sediment temperature but plays a minor role on the water temperature.

  9. Dynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System.

    Science.gov (United States)

    Paredes, Ricardo; Fariñas-Sánchez, Ana Isabel; Medina-Rodrı Guez, Bryan; Samaniego, Samantha; Aray, Yosslen; Álvarez, Luis Javier

    2018-03-06

    The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecane-benzene sulfonate is studied using intensive atomistic molecular dynamics simulations. Starting as an initial point with all of the surfactants at the interface, it is obtained that the equilibration time of the interface (several microseconds) is orders of magnitude higher than previously reported simulated times. There is strong evidence that this slow equilibration process is due to the aggregation of surfactants molecules on the interface. To determine this fact, temporal evolution of interfacial tension and interfacial formation energy are studied and their temporal variations are correlated with cluster formation. To study cluster evolution, the mean cluster size and the probability that a molecule of surfactant chosen at random is free are obtained as a function of time. Cluster size distribution is estimated, and it is observed that some of the molecules remain free, whereas the rest agglomerate. Additionally, the temporal evolution of the interfacial thickness and the structure of the surfactant molecules on the interface are studied. It is observed how this structure depends on whether the molecules agglomerate or not.

  10. Behavior of beta-Amyloid 1-16 at the Air-Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Miller, A. E.; Petersen, P. B.; Hollars, C. H.; Saykally, R. J.; Heyda, Jan; Jungwirth, Pavel

    2011-01-01

    Roč. 115, č. 23 (2011), s. 5873-5880 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA ČR GA203/08/0114 Grant - others:NSF(US) 0650950 Institutional research plan: CEZ:AV0Z40550506 Keywords : beta-amyloid * air /water interface * SHG spectroscopy * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  11. Dynamic contrast-enhanced MR of the prostatic cancer and benign prostatic hyperplasia: correlation with angiogenesis

    International Nuclear Information System (INIS)

    Ni Xinchu; Shen Junkang; Lu Zhian; Zhou Lijuan; Yang Xiaochun; Wang Guanzhong; Zhang Caiyuan; Wang Shuizhen; Qian Minghui; Chan Yuxi; Qian Nong; Xiang Jianpo; Pan Changjie; Rong Weiliang; Chen Jianguo

    2005-01-01

    Objective: To evaluate the role of dynamic contrast-enhanced magnetic resonance imaging (MRI) in the diagnose of prostatic cancer and benign prostatic hyperplasia (BPH), and to determine the correlation between dynamic MRI findings with angiogenesis. Methods: Thirty-two cases of prostatic cancer and 40 cases of BPH underwent dynamic contrast-enhanced MRI. All the patients in this study were diagnosed by histopathology. The results of dynamic contrast-enhanced MRI were evaluated by early-phase enhancement parameters and time-signal intensity curves (SI-T curves), and the curves were classified according to their shapes as type I, which had steady enhancement; type II, plateau of signal intensity; and type III, washout of signal intensity. The pathologic specimens of region of interest (ROI ) were obtained, and HE staining, immunohistochemical vascular endothelial growth factor (VEGF), and microvessel density (MVD) measurements were performed. The relationships among dynamic contrast-enhanced MRI features, VEGF, and MVD expression were analyzed. Results: In the early-phase enhancement parameters of dynamic contrast-enhanced MRI, onset time, maximum signal intensity, and early-phase enhancement rate differed between prostatic cancer and BPH (P<0.01, 0.05, 0.01), but there were some overlaps between them. The intermediate and late post-contrast periods were characterized with the lesion SI-T curves. The SI-T curve of prostatic cancer was mainly type III (21 cases). Type II could be seen in both prostatic cancer (8 cases) and BPH (19 cases). Type I most appeared in BPH (18 cases). The distributions proved to have significant difference (P<0.001). The mean VEGF and MVD level of 32 prostatic cancer patients were significantly higher than those of 40 BPH patients (P<0.001). MVD level of prostatic cancer and BPH showed an association with VEGF level (P<0.01). The maximum signal intensity and early-phase enhancement rate in both prostatic cancer and BPH showed an association

  12. Defining AML and MDS second cancer risk dynamics after diagnoses of first cancers treated or not with radiation

    NARCIS (Netherlands)

    Radivoyevitch, T.; Sachs, R. K.; Gale, R. P.; Molenaar, R. J.; Brenner, D. J.; Hill, B. T.; Kalaycio, M. E.; Carraway, H. E.; Mukherjee, S.; Sekeres, M. A.; Maciejewski, J. P.

    2016-01-01

    Risks of acute myeloid leukemia (AML) and/or myelodysplastic syndromes (MDS) are known to increase after cancer treatments. Their rise-and-fall dynamics and their associations with radiation have, however, not been fully characterized. To improve risk definition we developed SEERaBomb R software for

  13. Dynamics of Cancer Cell near Collagen Fiber Chain

    Science.gov (United States)

    Kim, Jihan; Sun, Bo

    Cell migration is an integrated process that is important in life. Migration is essential for embryonic development as well as homeostatic processes such as wound healing and immune responses. When cell migrates through connective extracellular matrix (ECM), it applies cellular traction force to ECM and senses the rigidity of their local environment. We used human breast cancer cell (MDA-MB-231) which is highly invasive and applies strong traction force to ECM. As cancer cell applies traction force to type I collage-based ECM, it deforms collagen fibers near the surface. Patterns of deforming collagen fibers are significantly different with pairs of cancer cells compared to a single cancer cell. While a pair of cancer cells within 60 um creates aligned collagen fiber chains between them permanently, a single cancer cell does not form any fiber chains. In this experiment we measured a cellular response and an interaction between a pair of cells through the chain. Finally, we analyzed correlation of directions between cancer cell migration and the collagen chain alignment.

  14. In-situ Study of Dynamic Phenomena at Metal Nanosolder Interfaces Using Aberration Corrected Scanning Transmission Electron Microcopy.

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Ping

    2014-10-01

    Controlling metallic nanoparticle (NP) interactions plays a vital role in the development of new joining techniques (nanosolder) that bond at lower processing temperatures but remain viable at higher temperatures. The pr imary objective of this project is t o develop a fundamental understanding of the actual reaction processes, associated atomic mechanisms, and the resulting microstructure that occur during thermally - driven bond formation concerning metal - metal nano - scale (%3C50nm) interfaces. In this LDRD pr oject, we have studied metallic NPs interaction at the elevated temperatures by combining in - situ transmission electron microscopy (TEM ) using an aberration - corrected scanning transmission electron microscope (AC - STEM) and atomic - scale modeling such as m olecular dynamic (MD) simulations. Various metallic NPs such as Ag, Cu and Au are synthesized by chemical routines. Numerous in - situ e xperiments were carried out with focus of the research on study of Ag - Cu system. For the first time, using in - situ STEM he ating experiments , we directly observed t he formation of a 3 - dimensional (3 - D) epitaxial Cu - Ag core - shell nanoparticle during the thermal interaction of Cu and Ag NPs at elevated temperatures (150 - 300 o C). The reaction takes place at temperatures as low as 150 o C and was only observed when care was taken to circumvent the effects of electron beam irradiation during STEM imaging. Atomic - scale modeling verified that the Cu - Ag core - shell structure is energetically favored, and indicated that this phenomenon is a nano - scale effect related to the large surface - to - volume ratio of the NPs. The observation potentially can be used for developing new nanosolder technology that uses Ag shell as the "glue" that stic ks the particles of Cu together. The LDRD has led to several journal publications and numerous conference presentations, and a TA. In addition, we have developed new TEM characterization techniques and phase

  15. Optimizing event-related potential based brain-computer interfaces: a systematic evaluation of dynamic stopping methods

    Science.gov (United States)

    Schreuder, Martijn; Höhne, Johannes; Blankertz, Benjamin; Haufe, Stefan; Dickhaus, Thorsten; Tangermann, Michael

    2013-06-01

    Objective. In brain-computer interface (BCI) research, systems based on event-related potentials (ERP) are considered particularly successful and robust. This stems in part from the repeated stimulation which counteracts the low signal-to-noise ratio in electroencephalograms. Repeated stimulation leads to an optimization problem, as more repetitions also cost more time. The optimal number of repetitions thus represents a data-dependent trade-off between the stimulation time and the obtained accuracy. Several methods for dealing with this have been proposed as ‘early stopping’, ‘dynamic stopping’ or ‘adaptive stimulation’. Despite their high potential for BCI systems at the patient's bedside, those methods are typically ignored in current BCI literature. The goal of the current study is to assess the benefit of these methods. Approach. This study assesses for the first time the existing methods on a common benchmark of both artificially generated data and real BCI data of 83 BCI sessions, allowing for a direct comparison between these methods in the context of text entry. Main results. The results clearly show the beneficial effect on the online performance of a BCI system, if the trade-off between the number of stimulus repetitions and accuracy is optimized. All assessed methods work very well for data of good subjects, and worse for data of low-performing subjects. Most methods, however, are robust in the sense that they do not reduce the performance below the baseline of a simple no stopping strategy. Significance. Since all methods can be realized as a module between the BCI and an application, minimal changes are needed to include these methods into existing BCI software architectures. Furthermore, the hyperparameters of most methods depend to a large extend on only a single variable—the discriminability of the training data. For the convenience of BCI practitioners, the present study proposes linear regression coefficients for directly estimating

  16. Interfacial dynamic surface traps of lead sulfide (PbS) nanocrystals: test-platform for interfacial charge carrier traps at the organic/inorganic functional interface

    Science.gov (United States)

    Kim, Youngjun; Ko, Hyungduk; Park, Byoungnam

    2018-04-01

    Nanocrystal (NC) size and ligand dependent dynamic trap formation of lead sulfide (PbS) NCs in contact with an organic semiconductor were investigated using a pentacene/PbS field effect transistor (FET). We used a bilayer pentacene/PbS FET to extract information of the surface traps of PbS NCs at the pentacene/PbS interface through the field effect-induced charge carrier density measurement in the threshold and subthreshold regions. PbS size and ligand dependent trap properties were elucidated by the time domain and threshold voltage measurements in which threshold voltage shift occurs by carrier charging and discharging in the trap states of PbS NCs. The observed threshold voltage shift is interpreted in context of electron trapping through dynamic trap formation associated with PbS NCs. To the best of our knowledge, this is the first demonstration of the presence of interfacial dynamic trap density of PbS NC in contact with an organic semiconductor (pentacene). We found that the dynamic trap density of the PbS NC is size dependent and the carrier residence time in the specific trap sites is more sensitive to NC size variation than to NC ligand exchange. The probing method presented in the study offers a means to investigate the interfacial surface traps at the organic-inorganic hetero-junction, otherwise understanding of the buried surface traps at the functional interface would be elusive.

  17. Dynamics of microalgal communities in the water-column/sediment interface of the inner shelf off Parana State, Southern Brazil

    Directory of Open Access Journals (Sweden)

    Ricardo Luiz Queiroz

    2004-12-01

    Full Text Available The composition and biomass of the microalgal community at the water-column/sediment interface on the continental shelf off Parana State (Brazil were studied every 2 months during 1999. Samples for cell identification and determination of chlorophyll a were taken from the interface layer and at discrete depths up to 4 m above the sediment. Results showed a community mainly formed by benthic and planktonic diatoms >30 µm, benthic diatoms 30 µm, which accounted for most of the pigment biomass, were resuspended from the interface after turbulent periods, and may take advantage of calm periods to stay and grow at the interface. Small benthic diatoms were more susceptible to wind-induced turbulence occurring in higher densities in the water column just above the water-sediment interface. A cyanobacterial bloom (Trichodesmiun was observed at these bottom layers in the spring-summer periods.A composição geral e a biomassa da comunidade microalgal da interface sedimento/água da plataforma do Estado do Paraná (Brasil foram estudadas em 1999 em relação ao regime de ventos. A cada dois meses foram coletadas amostras para a identificação de organismos e determinação de clorofila a, na interface água-sedimento e em profundidades discretas, ao longo da coluna d'água, até 4m acima do sedimento. Os resultados obtidos revelaram uma comunidade constituída principalmente por diatomáceas planctônicas e bentônicas maiores que 30 µm, diatomáceas bentônicas menores que 30 µm, e cianobactérias coloniais. As densidades celulares foram geralmente mais altas na interface. Eventos de mistura e sedimentação parecem ser determinantes na regulação da composição e biomassa de tais comunidades. Formas menores, mais susceptíveis à turbulência, dominaram a comunidade de água de fundo na maioria das ocasiões, e foram as mais abundantes na interface apenas em períodos de extrema estabilidade. Células maiores, aparentemente contendo a maior parte

  18. Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation.

    Science.gov (United States)

    Yang, Quan; Achenie, Luke E K

    2018-04-18

    Ionic liquids (ILs) show brilliant performance in separating gas impurities, but few researchers have performed an in-depth exploration of the bulk and interface behavior of penetrants and ILs thoroughly. In this research, we have performed a study on both molecular dynamics (MD) simulation and quantum chemical (QC) calculation to explore the transport of acetylene and ethylene in the bulk and interface regions of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF4]). The diffusivity, solubility and permeability of gas molecules in the bulk were researched with MD simulation first. The subdiffusion behavior of gas molecules is induced by coupling between the motion of gas molecules and the ions, and the relaxation processes of the ions after the disturbance caused by gas molecules. Then, QC calculation was performed to explore the optical geometry of ions, ion pairs and complexes of ions and penetrants, and interaction potential for pairs and complexes. Finally, nonequilibrium MD simulation was performed to explore the interface structure and properties of the IL-gas system and gas molecule behavior in the interface region. The research results may be used in the design of IL separation media.

  19. Interface colloidal robotic manipulator

    Science.gov (United States)

    Aronson, Igor; Snezhko, Oleksiy

    2015-08-04

    A magnetic colloidal system confined at the interface between two immiscible liquids and energized by an alternating magnetic field dynamically self-assembles into localized asters and arrays of asters. The colloidal system exhibits locomotion and shape change. By controlling a small external magnetic field applied parallel to the interface, structures can capture, transport, and position target particles.

  20. The usefulness of dynamic magnetic resonance imaging in the diagnosis of breast cancer

    International Nuclear Information System (INIS)

    Rugala, A.

    2003-01-01

    The purpose of this study was to determine the usefulness of dynamic MR in evaluation of breast cancer and to compare it with conventional mammography and US. The findings in 103 women were analyzed. MR examinations were performed on 0.5 Tesla system, using a dynamic sequence. All images were digitally subtracted. Histologic findings were correlated with preoperative mammographic, US and MR results.The combination of dynamic MR examination with mammography and sonography had the highest sensitivity: 87 from 90 focuses of cancer were correctly diagnosed. Malignant lesions in the standard method were found in 66 cases. Contrast enhanced MR imaging was superior to mammography and US when cancer was located close to the chest wall. Mammography and US were less accurate in identifying multifocal and multicentric cancer, when additional lesions were less then 2 cm. MR results proved to be the most accurate for the tumor size assessment. The combined method can be recommended where the highest possible sensitivity is desired. For correct diagnosis the digital subtraction technique of dynamic study is essential. MR imaging can facilitate the decision on the therapeutic approach in women with breast cancer, especially, when breast conserving therapy is considered. (author)

  1. Molecular dynamics simulations of hydrophobous ions at the liquid-liquid interfaces: case of dicarbollide anions as synergy agents and of ionic liquids as extracting medium

    International Nuclear Information System (INIS)

    Chevrot, G.

    2008-01-01

    Based on molecular dynamics simulations, we first describe the distribution of dicarbollide salts (CCD - , Mn + ) in concentrated monophasic solutions (water, chloroform, octanol, nitrobenzene) and in the corresponding biphasic 'oil' - water solutions. We point to the importance of surface activity of the CCD - s and of their self-aggregation in water, with marked counterions effects, and we explain the synergistic effect of CCD - s in the Eu 3+ extraction by BTP ligands. In the second part of the thesis we report exploratory simulations on the extraction of Sr 2+ by 18-crown-6 to an hydrophobic ionic liquid ([BMI][PF6]), focusing on the liquid - liquid interface. Analogies and differences with a classical aqueous interface are outlined. (author)

  2. Dynamic Change in p63 Protein Expression during Implantation of Urothelial Cancer Clusters

    Directory of Open Access Journals (Sweden)

    Takahiro Yoshida

    2015-07-01

    Full Text Available Although the dissemination of urothelial cancer cells is supposed to be a major cause of the multicentricity of urothelial tumors, the mechanism of implantation has not been well investigated. Here, we found that cancer cell clusters from the urine of patients with urothelial cancer retain the ability to survive, grow, and adhere. By using cell lines and primary cells collected from multiple patients, we demonstrate that △Np63α protein in cancer cell clusters was rapidly decreased through proteasomal degradation when clusters were attached to the matrix, leading to downregulation of E-cadherin and upregulation of N-cadherin. Decreased △Np63α protein level in urothelial cancer cell clusters was involved in the clearance of the urothelium. Our data provide the first evidence that clusters of urothelial cancer cells exhibit dynamic changes in △Np63α expression during attachment to the matrix, and decreased △Np63α protein plays a critical role in the interaction between cancer cell clusters and the urothelium. Thus, because △Np63α might be involved in the process of intraluminal dissemination of urothelial cancer cells, blocking the degradation of △Np63α could be a target of therapy to prevent the dissemination of urothelial cancer.

  3. The usefulness of dynamic MR imaging for the evaluation of cervical cancer

    International Nuclear Information System (INIS)

    Yoon, Jeong Hee; Park, Yeong Mi

    2004-01-01

    We wished to evaluate the diagnostic usefulness of dynamic MRI in assessing tumor visualization and the parametrial invasion of cervical cancer, and we also wished to determine the most adequate enhancing time by comparing the T2-weighted image (T2WI) and enhanced T1-weighted image (Gd-T1WI). Fifty-three women with histopathologically proven cervical cancer underwent a preoperative MRI. Using a 1.5 T magnet, the fast spin echo axial T2WI without fat saturation was taken; after contrast administration, 20, 40, 60, 90, 120 sec-dynamic MRIs were taken using fast SPGR and spin echo axial Gd-T1WI. Tumor conspicuity and parametrial invasion in each pulse sequence and the most adequate enhancing time for the evaluation of the tumor on dynamic MRI were evaluated prospectively by three radiologists working at three separate sessions. The results were then correlated with the histopathologic findings. The conspicuity of tumor on dynamic MRI (99.4%) and T2WI (95.6%) were better than on Gd-T1WI (89.3%). In the assessment of parametrial invasion of the tumor, the diagnostic accuracy of dynamic MRI, Gd-T1WI and T2WI was 79.9%, 78% and 76.1%, respectively; the highest values were for the dynamic MRI, but there was no statistically significant difference among three pulse sequences. The most adequate enhancing time on dynamic MRI was between 90 seconds and 120 seconds. Dynamic MRI is useful for the assessment of tumor visualization of cervical cancer, and the most appropriate scan time on dynamic MRI is between 90 seconds and 120 seconds. For the determination of parametrial invasion, the dynamic MRI revealed a higher diagnostic accuracy than that of T2WI or Gd-T1WI, but the differences were statistically insignificant

  4. Finite element approximation of a sharp interface approach for gradient flow dynamics of two-phase biomembranes

    OpenAIRE

    Barrett, John W.; Garcke, Harald; Nürnberg, Robert

    2017-01-01

    A finite element method for the evolution of a two-phase membrane in a sharp interface formulation is introduced. The evolution equations are given as an $L^2$--gradient flow of an energy involving an elastic bending energy and a line energy. In the two phases Helfrich-type evolution equations are prescribed, and on the interface, an evolving curve on an evolving surface, highly nonlinear boundary conditions have to hold. Here we consider both $C^0$-- and $C^1$--matching conditions for the su...

  5. Efficiency of dynamic esophagoscintigraphy for evaluation of therapy of patients with esophagus cancer

    International Nuclear Information System (INIS)

    Shishkina, V.V.; Polyakova, N.I.; Zamyatin, S.S.; Grinevich, S.Yu.; Mikhajlenko, V.E.; Krakhmalev, S.N.

    1991-01-01

    The evaluation of efficiency was given of dynamic esophagoscintigraphy (ES) for revealing possible postoperative complications before and after conducted treatment in 38 patients with esophagus cancer. Esophageal transit time (ETT) of hard and liquid food and per cent of esophagus clearance (C %) were evaluated when analyzing dynamic ES. Quantitative indices -ETT and C% - are characteristic for esophagus function. Control radionuclide examination is expedient to conduct not early than 1.5-2 mos after operative and other treatment methods

  6. From Femtosecond Dynamics to Breast Cancer Diagnosis by Raman Spectroscopy

    International Nuclear Information System (INIS)

    Abramczyk, H.; Placek, I.; Brozek-Pluska, B.; Kurczewski, K.; Morawiec, Z.; Tazbir, M.

    2007-01-01

    This paper presents new results based on Raman spectroscopy and demonstrates its utilisation as a diagnostic and development tool with the key advantage in breast cancer research. Applications of Raman spectroscopy in cancer research are in the early stages of development. However, research presented here as well as performed in a few other laboratories demonstrate the ability of Raman spectroscopy to accurately characterize cancer tissue and distinguish between normal, malignant and benign types. The main goals of bio-Raman spectroscopy at this stage are threefold. Firstly, the aim is to develop the diagnostic ability of Raman spectroscopy so it can be implemented in a clinical environment, producing accurate and rapid diagnoses. Secondly, the aim is to optimize the technique as a diagnostic tool for the non-invasive real time medical applications. Thirdly, the aim is to formulate some hypothesis based on Raman spectroscopy on the molecular mechanism which drives the transformation of normal human cells into highly malignant derivatives. To the best of our knowledge, this is the most statistically reliable report on Raman spectroscopy-based diagnosis of breast cancers among the world women population

  7. The population dynamics of cancer: a Darwinian perspective.

    Science.gov (United States)

    Vineis, Paolo; Berwick, Marianne

    2006-10-01

    Carcinogenesis, at least for some types of cancer, can be interpreted as the consequence of selection of mutated cells similar to what, in the theory of evolution, occurs at the population level. Instead of considering a population of organisms, we can refer to a population of cells belonging to multicellular organisms. Many carcinogens are mutagens, and the observed geographic distribution of cancer is, at least in part, attributable to environmental mutagens. However, the rapid change in risk for some cancers after migration suggests that carcinogenesis involves--in addition to mutations--some late event that most probably consists of the selection of cells already carrying mutations. We review a few examples of such selective pressures: finasteride in prostate cancer, vitamin supplementation in smokers, acquired resistance to chemotherapy, peripheral resistance to insulin, and sunlight and mutations in melanoma. A disease model for such a hypothesis is represented by Paroxysmal Nocturnal Hemoglobinuria (PNH). Mutations can be present at birth, as in the case of PNH, and can have a frequency much higher than the occurrence of the corresponding disease (PNH or lymphocytic leukaemia in children). However, PNH does not require a mutator phenotype, only a mutant phenotype followed by selection. A characteristic feature of cancer, instead, is likely to be the development of the mutator phenotype. We propose a 'Darwinian' model of carcinogenesis. If the model is correct, it suggests that prevention is more complex than avoiding exposure to mutagens. Mutations and genetic instability can be already present at birth. Mutations can be selected in the course of life if they increase survival advantage of the cell under certain environmental circumstances. In addition, gene-environment interactions cannot be interpreted according to a simplified linear model (based on the 'analysis of variance' concept); experimental work suggests that a more comprehensive non

  8. MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories

    KAUST Repository

    Abdel-Azeim, Safwat; Chermak, Edrisse; Vangone, Anna; Oliva, Romina; Cavallo, Luigi

    2014-01-01

    of the similarity between different snapshots. A "consensus contact map" is also provided, where the conservation of the different contacts is drawn in a grey scale. Finally, the interface area of the complex is monitored during the simulations. To show its utility

  9. Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface

    KAUST Repository

    Gao, Fengfeng; Xu, Zhen; Liu, Guokui; Yuan, Shiling

    2014-01-01

    of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil

  10. Kinetic Interface

    DEFF Research Database (Denmark)

    2009-01-01

    A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises.......A kinetic interface for orientation detection in a video training system is disclosed. The interface includes a balance platform instrumented with inertial motion sensors. The interface engages a participant's sense of balance in training exercises....

  11. Dynamic study of a sliding interface wear process of TiAlN and CrN multi-layers by X-ray absorption

    DEFF Research Database (Denmark)

    Rasmussen, Inge Lise; Guibert, M.; Belin, M.

    reactions at the interface. The basic physical and chemical processes on the nano-scale are, however, not yet known fully. Thus, the work presented here is a contribution to the knowledge of the area. The main objectives of this dynamical investigation are to show that real time and in-situ tribology...... in France. The contact under investigation (TiAlN/CrN/TiAlN (2000nm/1000nm/2000nm) multi-layer system) was exposed to a reciprocating sliding motion under a normal load. Simultaneously, the contact zone was submitted to a direct, focused and monochromatic SR photon beam. In this way we have studied...

  12. Side effects of radiotherapy in regime of dynamic dose multifractioning for local larynx cancer forms

    International Nuclear Information System (INIS)

    Slobina, E.L.

    2000-01-01

    A regime for dynamic multifractioning of radiotherapy dose used for treating larynx cancer was developed. The method favored reducing the side effects frequency as compared with the conventional fractioning in larynx mucosa from 70% to 46%, in neck skin being irradiated - from 60% to 48%

  13. Diagnostic value of dynamic and morphologic breast MRI analysis in the diagnosis of breast cancer

    International Nuclear Information System (INIS)

    Stusińska, Małgorzata; Szabo-Moskal, Jadwiga; Bobek-Billewicz, Barbara

    2014-01-01

    Mammography is the most widely used method of breast imaging. However, its low sensitivity poses a problem. Breast MRI is one of so the called “complementary” breast imaging methods. The purpose of this study was to improve the specificity of breast MRI by combining 2 methods: dynamic and morphologic analysis of enhancing lesions. 222 women aged 19–76 years, who underwent breast MRI examination between November 2002 and April 2004 at the Radiology Department of Oncology Center in Bydgoszcz, were included in this study. The pathological examination revealed cancer in 55 women (25%). No cancer was found in 167 women (75%), 56 of which were verified pathologically, 111 by cytology and/or during follow-up (at least 24 months). Results of breast MRI were positive in 80 women (36%), in 54 of which cancer was found during pathological examination, 26 breast MRI results were false positive. Sensitivity and specificity of breast MRI for dynamic analysis were 87% and 72%, respectively; in case of morphologic analysis 98% and 74%, respectively. The combined dynamic and morphologic analysis achieved high (84%) specificity without loss of sensitivity (98%). The difference in specificity between the evaluated methods was statistically significant (p<0.05). The combined dynamic and morphologic breast MRI analysis is a useful method for the diagnosis of breast cancer

  14. Dynamics and forecast of morbidity and mortality from prostate cancer in St. Petersburg

    Directory of Open Access Journals (Sweden)

    N. G. Petrova

    2015-01-01

    Full Text Available The paper presents the characteristics of primary disease incidence, prevalence and mortality from prostate cancer among men's population of St. Petersburg (normal and age-standardized rates; analyzed their dynamics for 20 years; shows the calculated trend of these indicators up to 2020.

  15. Cell cycle-dependent Rho GTPase activity dynamically regulates cancer cell motility and invasion in vivo.

    Science.gov (United States)

    Kagawa, Yoshinori; Matsumoto, Shinji; Kamioka, Yuji; Mimori, Koshi; Naito, Yoko; Ishii, Taeko; Okuzaki, Daisuke; Nishida, Naohiro; Maeda, Sakae; Naito, Atsushi; Kikuta, Junichi; Nishikawa, Keizo; Nishimura, Junichi; Haraguchi, Naotsugu; Takemasa, Ichiro; Mizushima, Tsunekazu; Ikeda, Masataka; Yamamoto, Hirofumi; Sekimoto, Mitsugu; Ishii, Hideshi; Doki, Yuichiro; Matsuda, Michiyuki; Kikuchi, Akira; Mori, Masaki; Ishii, Masaru

    2013-01-01

    The mechanism behind the spatiotemporal control of cancer cell dynamics and its possible association with cell proliferation has not been well established. By exploiting the intravital imaging technique, we found that cancer cell motility and invasive properties were closely associated with the cell cycle. In vivo inoculation of human colon cancer cells bearing fluorescence ubiquitination-based cell cycle indicator (Fucci) demonstrated an unexpected phenomenon: S/G2/M cells were more motile and invasive than G1 cells. Microarray analyses showed that Arhgap11a, an uncharacterized Rho GTPase-activating protein (RhoGAP), was expressed in a cell-cycle-dependent fashion. Expression of ARHGAP11A in cancer cells suppressed RhoA-dependent mechanisms, such as stress fiber formation and focal adhesion, which made the cells more prone to migrate. We also demonstrated that RhoA suppression by ARHGAP11A induced augmentation of relative Rac1 activity, leading to an increase in the invasive properties. RNAi-based inhibition of Arhgap11a reduced the invasion and in vivo expansion of cancers. Additionally, analysis of human specimens showed the significant up-regulation of Arhgap11a in colon cancers, which was correlated with clinical invasion status. The present study suggests that ARHGAP11A, a cell cycle-dependent RhoGAP, is a critical regulator of cancer cell mobility and is thus a promising therapeutic target in invasive cancers.

  16. Cell cycle-dependent Rho GTPase activity dynamically regulates cancer cell motility and invasion in vivo.

    Directory of Open Access Journals (Sweden)

    Yoshinori Kagawa

    Full Text Available The mechanism behind the spatiotemporal control of cancer cell dynamics and its possible association with cell proliferation has not been well established. By exploiting the intravital imaging technique, we found that cancer cell motility and invasive properties were closely associated with the cell cycle. In vivo inoculation of human colon cancer cells bearing fluorescence ubiquitination-based cell cycle indicator (Fucci demonstrated an unexpected phenomenon: S/G2/M cells were more motile and invasive than G1 cells. Microarray analyses showed that Arhgap11a, an uncharacterized Rho GTPase-activating protein (RhoGAP, was expressed in a cell-cycle-dependent fashion. Expression of ARHGAP11A in cancer cells suppressed RhoA-dependent mechanisms, such as stress fiber formation and focal adhesion, which made the cells more prone to migrate. We also demonstrated that RhoA suppression by ARHGAP11A induced augmentation of relative Rac1 activity, leading to an increase in the invasive properties. RNAi-based inhibition of Arhgap11a reduced the invasion and in vivo expansion of cancers. Additionally, analysis of human specimens showed the significant up-regulation of Arhgap11a in colon cancers, which was correlated with clinical invasion status. The present study suggests that ARHGAP11A, a cell cycle-dependent RhoGAP, is a critical regulator of cancer cell mobility and is thus a promising therapeutic target in invasive cancers.

  17. Effectiveness of dynamic MRI for diagnosing pericicatricial minimal residual breast cancer following excisional biopsy

    International Nuclear Information System (INIS)

    Kawashima, Hiroko; Tawara, Mari; Suzuki, Masayuki; Matsui, Osamu; Kadoya, Masumi

    2001-01-01

    The purpose of this study was to investigate the effectiveness of dynamic MRI for diagnosing pericicatricial minimal residual breast cancer following excisional biopsy. Twenty-six patients who underwent excisional biopsy of a tumor or calcified lesion of the breast underwent gadolinium-enhanced dynamic MRI by the fat-saturated 2D fast spoiled gradient echo (SPGR) sequence (group 1), 24 patients by the spectral IR enhanced 3D fast gradient echo (Efgre3d) sequence (group 2). Pericicatricial residual cancer was confirmed histologically in 29 of the 50 patients. The overall sensitivity, specificity, accuracy, positive predictive value, and negative predictive value of MRI for residual cancer diagnosis was 66, 81, 72, 83 and 63%. A nodular, thick and discontinuous enhanced rim around the scar is indicative of a residual tumor. However, false-positive findings due to granulation or proliferative fibrocystic change remain limitations

  18. Effectiveness of dynamic MRI for diagnosing pericicatricial minimal residual breast cancer following excisional biopsy

    Energy Technology Data Exchange (ETDEWEB)

    Kawashima, Hiroko E-mail: hirokok@med.kanazawa-u.ac.jp; Tawara, Mari; Suzuki, Masayuki; Matsui, Osamu; Kadoya, Masumi

    2001-10-01

    The purpose of this study was to investigate the effectiveness of dynamic MRI for diagnosing pericicatricial minimal residual breast cancer following excisional biopsy. Twenty-six patients who underwent excisional biopsy of a tumor or calcified lesion of the breast underwent gadolinium-enhanced dynamic MRI by the fat-saturated 2D fast spoiled gradient echo (SPGR) sequence (group 1), 24 patients by the spectral IR enhanced 3D fast gradient echo (Efgre3d) sequence (group 2). Pericicatricial residual cancer was confirmed histologically in 29 of the 50 patients. The overall sensitivity, specificity, accuracy, positive predictive value, and negative predictive value of MRI for residual cancer diagnosis was 66, 81, 72, 83 and 63%. A nodular, thick and discontinuous enhanced rim around the scar is indicative of a residual tumor. However, false-positive findings due to granulation or proliferative fibrocystic change remain limitations.

  19. Suicide Gene-Engineered Stromal Cells Reveal a Dynamic Regulation of Cancer Metastasis

    Science.gov (United States)

    Shen, Keyue; Luk, Samantha; Elman, Jessica; Murray, Ryan; Mukundan, Shilpaa; Parekkadan, Biju

    2016-02-01

    Cancer-associated fibroblasts (CAFs) are a major cancer-promoting component in the tumor microenvironment (TME). The dynamic role of human CAFs in cancer progression has been ill-defined because human CAFs lack a unique marker needed for a cell-specific, promoter-driven knockout model. Here, we developed an engineered human CAF cell line with an inducible suicide gene to enable selective in vivo elimination of human CAFs at different stages of xenograft tumor development, effectively circumventing the challenge of targeting a cell-specific marker. Suicide-engineered CAFs were highly sensitive to apoptosis induction in vitro and in vivo by the addition of a simple small molecule inducer. Selection of timepoints for targeted CAF apoptosis in vivo during the progression of a human breast cancer xenograft model was guided by a bi-phasic host cytokine response that peaked at early timepoints after tumor implantation. Remarkably, we observed that the selective apoptosis of CAFs at these early timepoints did not affect primary tumor growth, but instead increased the presence of tumor-associated macrophages and the metastatic spread of breast cancer cells to the lung and bone. The study revealed a dynamic relationship between CAFs and cancer metastasis that has counter-intuitive ramifications for CAF-targeted therapy.

  20. Soft Interfaces

    International Nuclear Information System (INIS)

    Strzalkowski, Ireneusz

    1997-01-01

    This book presents an extended form of the 1994 Dirac Memorial Lecture delivered by Pierre Gilles de Gennes at Cambridge University. The main task of the presentation is to show the beauty and richness of structural forms and phenomena which are observed at soft interfaces between two media. They are much more complex than forms and phenomena existing in each phase separately. Problems are discussed including both traditional, classical techniques, such as the contact angle in static and dynamic partial wetting, as well as the latest research methodology, like 'environmental' scanning electron microscopes. The book is not a systematic lecture on phenomena but it can be considered as a compact set of essays on topics which particularly fascinate the author. The continuum theory widely used in the book is based on a deep molecular approach. The author is particularly interested in a broad-minded rheology of liquid systems at interfaces with specific emphasis on polymer melts. To study this, the author has developed a special methodology called anemometry near walls. The second main topic presented in the book is the problem of adhesion. Molecular processes, energy transformations and electrostatic interaction are included in an interesting discussion of the many aspects of the principles of adhesion. The third topic concerns welding between two polymer surfaces, such as A/A and A/B interfaces. Of great worth is the presentation of various unsolved, open problems. The kind of topics and brevity of description indicate that this book is intended for a well prepared reader. However, for any reader it will present an interesting picture of how many mysterious processes are acting in the surrounding world and how these phenomena are perceived by a Nobel Laureate, who won that prize mainly for his investigations in this field. (book review)

  1. Homogenized approach for the non linear dynamic analysis of entire masonry buildings by means of rigid plate elements and damaging interfaces

    Science.gov (United States)

    Bertolesi, Elisa; Milani, Gabriele

    2017-07-01

    The present paper is devoted to the analysis of entire 3D masonry structures adopting a Rigid Body and Spring-Mass (HRBSM) model. A series of non linear static and dynamic analyses are conducted with respect to two structures with technical relevance. The elementary cell is discretized by means of three-noded plane stress elements and non-linear interfaces. At a structural level, the non-linear analyses are performed replacing the homogenized orthotropic continuum with a rigid element and non-linear spring assemblage (RBSM) by means of which both in and out of plane mechanisms are allowed. In order to validate the proposed model for the analyses of full scale structures subjected to seismic actions, two different examples are critically discussed, namely a church façade and an in-scale masonry building, both subjected to dynamic excitation. The results obtained are compared with experimental or numerical results available in literature.

  2. Interfaces and strain in InGaAsP/InP heterostructures assessed with dynamical simulations of high-resolution x-ray diffraction curves

    International Nuclear Information System (INIS)

    Vandenberg, J.M.

    1995-01-01

    The interfacial structure of a lattice-matched InGaAs/InP/(100)InP superlattice with a long period of ∼630 Angstrom has been studied by fully dynamical simulations of high-resolution x-ray diffraction curves. This structure exhibits a very symmetrical x-ray pattern enveloping a large number of closely spaced satellite intensities with pronounced maxima and minima. It appears in the dynamical analysis that the position and shape of these maxima and minima is extremely sensitive to the number N of molecular layers and atomic spacing d of the InGaAs and InP layer and in particular the presence of strained interfacial layers. The structural model of strained interfaces was also applied to an epitaxial lattice-matched 700 Angstrom InP/400 Angstrom InGaAsP/(100)InP beterostructure. 9 refs., 3 figs

  3. User interface support

    Science.gov (United States)

    Lewis, Clayton; Wilde, Nick

    1989-01-01

    Space construction will require heavy investment in the development of a wide variety of user interfaces for the computer-based tools that will be involved at every stage of construction operations. Using today's technology, user interface development is very expensive for two reasons: (1) specialized and scarce programming skills are required to implement the necessary graphical representations and complex control regimes for high-quality interfaces; (2) iteration on prototypes is required to meet user and task requirements, since these are difficult to anticipate with current (and foreseeable) design knowledge. We are attacking this problem by building a user interface development tool based on extensions to the spreadsheet model of computation. The tool provides high-level support for graphical user interfaces and permits dynamic modification of interfaces, without requiring conventional programming concepts and skills.

  4. Complex Interfaces Under Change

    DEFF Research Database (Denmark)

    Rosbjerg, Dan

    The hydrosphere is dynamic across the major compartments of the Earth system: the atmosphere, the oceans and seas, the land surface water, and the groundwater within the strata below the two last compartments. The global geography of the hydrosphere essentially depends on thermodynamic and mechan...... these interfaces and interfaced compartments and processes. Climate, sea-level, oceanographic currents and hydrological processes are all affected, while anthropogenic changes are often intense in the geographic settings corresponding to such interfaces....... and mechanical processes that develop within this structure. Water-related processes at the interfaces between the compartments are complex, depending both on the interface itself, and on the characteristics of the interfaced compartments. Various aspects of global change directly or indirectly impact...

  5. The CD4/CD8 ratio of tumor-infiltrating lymphocytes at the tumor-host interface has prognostic value in triple-negative breast cancer.

    Science.gov (United States)

    Wang, Kai; Shen, Tiansheng; Siegal, Gene P; Wei, Shi

    2017-11-01

    Compelling evidence has demonstrated the prognostic value of tumor-infiltrating lymphocytes (TILs), especially in triple-negative breast cancer (TNBC). However, only a limited number of studies to investigate the importance of the subsets of T cells in TILs have been carried out, less so the significance of the location of these TILs. In this study, we explored in a cohort of 42 consecutive TNBC cases the prognostic significance of TIL subsets at the tumor-host interface (within 1 high-power field [0.5 mm] of the invasive front) and compared them with TILs within the intratumoral stroma. Given the reported importance of TILs in HER2-overexpressing breast cancer, a subset of such tumors was also included for comparison. The range was wide in both locations; nevertheless, the mean CD4 + and CD8 + T cell count was significantly higher at the tumor-host interface than that found within the intratumoral stroma (both P<.0001). The number of CD4 + or CD8 + T cells at either location was not significantly associated with distant relapse-free or overall survival. However, the CD4/CD8 ratio at the tumor-host interface was significantly associated with both relapse-free survival (hazard ratio 0.2, P=.002) and overall survival (hazard ratio 0.13, P=.002), whereas this association was not seen for the CD4/CD8 ratio within the intratumoral stroma. As expected, both tumor size and nodal status were significantly associated with survival outcomes. The findings further support the contention that TILs, as markers of regional immune escape, are of prognostic importance in TNBC progression and that the CD4/CD8 ratio of TILs at the tumor-host interface plays a distinctive role, thus appearing to be of clinical relevance. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. High-Performance All 2D-Layered Tin Disulfide: Graphene Photodetecting Transistors with Thickness-Controlled Interface Dynamics.

    Science.gov (United States)

    Chang, Ren-Jie; Tan, Haijie; Wang, Xiaochen; Porter, Benjamin; Chen, Tongxin; Sheng, Yuewen; Zhou, Yingqiu; Huang, Hefu; Bhaskaran, Harish; Warner, Jamie H

    2018-04-18

    Tin disulfide crystals with layered two-dimensional (2D) sheets are grown by chemical vapor deposition using a novel precursor approach and integrated into all 2D transistors with graphene (Gr) electrodes. The Gr:SnS 2 :Gr transistors exhibit excellent photodetector response with high detectivity and photoresponsivity. We show that the response of the all 2D photodetectors depends upon charge trapping at the interface and the Schottky barrier modulation. The thickness-dependent SnS 2 measurements in devices reveal a transition from the interface-dominated response for thin crystals to bulklike response for the thicker SnS 2 crystals, showing the sensitivity of devices fabricated using layered materials on the number of layers. These results show that SnS 2 has photosensing performance when combined with Gr electrodes that is comparable to other 2D transition metal dichalcogenides of MoS 2 and WS 2 .

  7. Changes in cytoskeletal dynamics and nonlinear rheology with metastatic ability in cancer cell lines

    International Nuclear Information System (INIS)

    Coughlin, Mark F; Fredberg, Jeffrey J

    2013-01-01

    Metastatic outcome is impacted by the biophysical state of the primary tumor cell. To determine if changes in cancer cell biophysical properties facilitate metastasis, we quantified cytoskeletal biophysics in well-characterized human skin, bladder, prostate and kidney cell line pairs that differ in metastatic ability. Using magnetic twisting cytometry with optical detection, cytoskeletal dynamics was observed through spontaneous motion of surface bound marker beads and nonlinear rheology was characterized through large amplitude forced oscillations of probe beads. Measurements of cytoskeletal dynamics and nonlinear rheology differed between strongly and weakly metastatic cells. However, no set of biophysical parameters changed systematically with metastatic ability across all cell lines. Compared to their weakly metastatic counterparts, the strongly metastatic kidney cancer cells exhibited both increased cytoskeletal dynamics and stiffness at large deformation which are thought to facilitate the process of vascular invasion. (paper)

  8. Dynamics of adsorption of polyallylamine hydrochloride/sodium dodecyl sulphate at water/air and water/hexane interfaces

    Czech Academy of Sciences Publication Activity Database

    Sharipova, A.; Aidarova, S.; Fainerman, V. B.; Stocco, A.; Černoch, Peter; Miller, R.

    2011-01-01

    Roč. 391, 1-3 (2011), s. 112-118 ISSN 0927-7757. [International Symposium on Surfactants in Solution /18./ - SIS 2010. Melbourne, 14.11.2010-19.11.2010] Institutional research plan: CEZ:AV0Z40500505 Keywords : mixed adsorption layers * polymer/surfactant mixtures * water /oil interface Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.236, year: 2011

  9. Metal/dielectric thermal interfacial transport considering cross-interface electron-phonon coupling: Theory, two-temperature molecular dynamics, and thermal circuit

    Science.gov (United States)

    Lu, Zexi; Wang, Yan; Ruan, Xiulin

    2016-02-01

    The standard two-temperature equations for electron-phonon coupled thermal transport across metal/nonmetal interfaces are modified to include the possible coupling between metal electrons with substrate phonons. The previous two-temperature molecular dynamics (TT-MD) approach is then extended to solve these equations numerically at the atomic scale, and the method is demonstrated using Cu/Si interface as an example. A key parameter in TT-MD is the nonlocal coupling distance of metal electrons and nonmetal phonons, and here we use two different approximations. The first is based on Overhauser's "joint-modes" concept, while we use an interfacial reconstruction region as the length scale of joint region rather than the phonon mean-free path as in Overhauser's original model. In this region, the metal electrons can couple to the joint phonon modes. The second approximation is the "phonon wavelength" concept where electrons couple to phonons nonlocally within the range of one phonon wavelength. Compared with the original TT-MD, including the cross-interface electron-phonon coupling can slightly reduce the total thermal boundary resistance. Whether the electron-phonon coupling within the metal block is nonlocal or not does not make an obvious difference in the heat transfer process. Based on the temperature profiles from TT-MD, we construct a new mixed series-parallel thermal circuit. We show that such a thermal circuit is essential for understanding metal/nonmetal interfacial transport, while calculating a single resistance without solving temperature profiles as done in most previous studies is generally incomplete. As a comparison, the simple series circuit that neglects the cross-interface electron-phonon coupling could overestimate the interfacial resistance, while the simple parallel circuit in the original Overhauser's model underestimates the total interfacial resistance.

  10. Spectrally- and Time-Resolved Sum Frequency Generation (STiR-SFG): a new tool for ultrafast hydrogen bond dynamics at interfaces.

    Science.gov (United States)

    Benderskii, Alexander; Bordenyuk, Andrey; Weeraman, Champika

    2006-03-01

    The recently developed spectrally- and time-resolved Sum Frequency Generation (STiR-SFG) is a surface-selective 3-wave mixing (IR+visible) spectroscopic technique capable of measuring ultrafast spectral evolution of vibrational coherences. A detailed description of this measurement will be presented, and a noniterative method or deconvolving the laser pulses will be introduced to obtain the molecular response function. STiR-SFG, combined with the frequency-domain SFG spectroscopy, was applied to study hydrogen bonding dynamics at aqueous interfaces (D2O/CaF2). Spectral dynamics of the OD-stretch on the 50-150 fs time scale provides real-time observation of ultrafast H-bond rearrangement. Tuning the IR wavelength to the blue or red side of the OD-stretch transition, we selectively monitor the dynamics of different sub-ensembles in the distribution of the H-bond structures. The blue-side excitation (weaker H-bonding) shows monotonic red-shift of the OD-frequency. In contrast, the red-side excitation (stronger H-bonding structures) produces a blue-shift and a recursion, which may indicate the presence of an underdamped intermolecular mode of interfacial water. Effect of electrolyte concentration on the H-bond dynamics will be discussed.

  11. Development of a New Method to Investigate the Dynamic Friction Behavior of Interfaces Using a Kolsky Tension Bar

    International Nuclear Information System (INIS)

    Sanborn, B.; Song, B.; Nishida, E.

    2017-01-01

    In order to understand interfacial interaction of a bi-material during an impact loading event, the dynamic friction coefficient is one of the key parameters that must be characterized and quantified. In this study, a new experimental method to determine the dynamic friction coefficient between two metals was developed by using a Kolsky tension bar and a custom-designed friction fixture. Polyvinylidene fluoride (PVDF) force sensors were used to measure the normal force applied to the friction tribo pairs and the friction force was measured with conventional Kolsky tension bar method. To evaluate the technique, the dynamic friction coefficient between 4340 steel and 7075-T6 aluminum was investigated at an impact speed of approximately 8 m/s. Additionally, the dynamic friction coefficient of the tribo pairs with varied surface roughness was also investigated. The data suggest that higher surface roughness leads to higher friction coefficients at the same speed of 8 m/s.

  12. Dynamic modulation of thymidylate synthase gene expression and fluorouracil sensitivity in human colorectal cancer cells.

    Directory of Open Access Journals (Sweden)

    Kentaro Wakasa

    Full Text Available Biomarkers have revolutionized cancer chemotherapy. However, many biomarker candidates are still in debate. In addition to clinical studies, a priori experimental approaches are needed. Thymidylate synthase (TS expression is a long-standing candidate as a biomarker for 5-fluorouracil (5-FU treatment of cancer patients. Using the Tet-OFF system and a human colorectal cancer cell line, DLD-1, we first constructed an in vitro system in which TS expression is dynamically controllable. Quantitative assays have elucidated that TS expression in the transformant was widely modulated, and that the dynamic range covered 15-fold of the basal level. 5-FU sensitivity of the transformant cells significantly increased in response to downregulated TS expression, although being not examined in the full dynamic range because of the doxycycline toxicity. Intriguingly, our in vitro data suggest that there is a linear relationship between TS expression and the 5-FU sensitivity in cells. Data obtained in a mouse model using transformant xenografts were highly parallel to those obtained in vitro. Thus, our in vitro and in vivo observations suggest that TS expression is a determinant of 5-FU sensitivity in cells, at least in this specific genetic background, and, therefore, support the possibility of TS expression as a biomarker for 5-FU-based cancer chemotherapy.

  13. Quantitative dynamic MR-mammography for diagnosis of breast cancer

    International Nuclear Information System (INIS)

    Klengel, S.; Hietschold, V.; Koehler, K.

    1997-01-01

    Problems of screening X-mammography are mainly the so-called 'dense breast', the postoperative status and suspect focal densities. Contrast enhanced MRI was hoped to further improve diagnostic specificity. Unfortunately, contrast enhancement appears in an overlapping manner in both malignant and benign lesions. A restrospective parameter analysis of dynamic early and late phase contrast enhancement showed a threshold based on a linear combination of early and late phase parameters best suited for lesion characterisation. In a prospective study this threshold offered a high specificity without loss of sensitivity in classification of suspect densities. A reduction of unnecessary operations should be possible in future relevant exclusion criteria. (orig.)

  14. Carcinoembryonic antigen (CEA) dynamics in stomach cancer patients receiving cryotherapy

    International Nuclear Information System (INIS)

    Myasoedov, D.V.; Krupka, I.N.; V'yunitskaya, L.V.

    1986-01-01

    Radioimmunologic assays of blood serum carcinoembryonic antigen (CEA) level were conducted at major stages of treatment of gastric cancer by subtotal stomach resection and gastrectomy with preliminary cryotreatment and thawing of tumor. A short-term rise in CEA level occurred in 53.9 % of cases 3-4 days after combined therapy. A decrease in CEA concentration at discharge from hospital as compared with preoperative level and that registered 3-4 days after operation was observed in 50 and 75 % of cases of combined therapy, respectively, and 47.5 and 37.5 % of controls (surgery without cryotreatment). There was nocorrelation between cryotreatment and changes in CEA level in gastric ulcer patients

  15. Telomere dynamics and homeostasis in a transmissible cancer.

    Science.gov (United States)

    Ujvari, Beata; Pearse, Anne-Maree; Taylor, Robyn; Pyecroft, Stephen; Flanagan, Cassandra; Gombert, Sara; Papenfuss, Anthony T; Madsen, Thomas; Belov, Katherine

    2012-01-01

    Devil Facial Tumour Disease (DFTD) is a unique clonal cancer that threatens the world's largest carnivorous marsupial, the Tasmanian devil (Sarcophilus harrisii) with extinction. This transmissible cancer is passed between individual devils by cell implantation during social interactions. The tumour arose in a Schwann cell of a single devil over 15 years ago and since then has expanded clonally, without showing signs of replicative senescence; in stark contrast to a somatic cell that displays a finite capacity for replication, known as the "Hayflick limit". In the present study we investigate the role of telomere length, measured as Telomere Copy Number (TCN), and telomerase and shelterin gene expression, as well as telomerase activity in maintaining hyperproliferation of Devil Facial Tumour (DFT) cells. Our results show that DFT cells have short telomeres. DFTD TCN does not differ between geographic regions or between strains. However, TCN has increased over time. Unlimited cell proliferation is likely to have been achieved through the observed up-regulation of the catalytic subunit of telomerase (TERT) and concomitant activation of telomerase. Up-regulation of the central component of shelterin, the TRF1-intercating nuclear factor 2 (TINF2) provides DFT a mechanism for telomere length homeostasis. The higher expression of both TERT and TINF2 may also protect DFT cells from genomic instability and enhance tumour proliferation. DFT cells appear to monitor and regulate the length of individual telomeres: i.e. shorter telomeres are elongated by up-regulation of telomerase-related genes; longer telomeres are protected from further elongation by members of the shelterin complex, which may explain the lack of spatial and strain variation in DFT telomere copy number. The observed longitudinal increase in gene expression in DFT tissue samples and telomerase activity in DFT cell lines might indicate a selection for more stable tumours with higher proliferative potential.

  16. Telomere dynamics and homeostasis in a transmissible cancer.

    Directory of Open Access Journals (Sweden)

    Beata Ujvari

    Full Text Available Devil Facial Tumour Disease (DFTD is a unique clonal cancer that threatens the world's largest carnivorous marsupial, the Tasmanian devil (Sarcophilus harrisii with extinction. This transmissible cancer is passed between individual devils by cell implantation during social interactions. The tumour arose in a Schwann cell of a single devil over 15 years ago and since then has expanded clonally, without showing signs of replicative senescence; in stark contrast to a somatic cell that displays a finite capacity for replication, known as the "Hayflick limit".In the present study we investigate the role of telomere length, measured as Telomere Copy Number (TCN, and telomerase and shelterin gene expression, as well as telomerase activity in maintaining hyperproliferation of Devil Facial Tumour (DFT cells. Our results show that DFT cells have short telomeres. DFTD TCN does not differ between geographic regions or between strains. However, TCN has increased over time. Unlimited cell proliferation is likely to have been achieved through the observed up-regulation of the catalytic subunit of telomerase (TERT and concomitant activation of telomerase. Up-regulation of the central component of shelterin, the TRF1-intercating nuclear factor 2 (TINF2 provides DFT a mechanism for telomere length homeostasis. The higher expression of both TERT and TINF2 may also protect DFT cells from genomic instability and enhance tumour proliferation.DFT cells appear to monitor and regulate the length of individual telomeres: i.e. shorter telomeres are elongated by up-regulation of telomerase-related genes; longer telomeres are protected from further elongation by members of the shelterin complex, which may explain the lack of spatial and strain variation in DFT telomere copy number. The observed longitudinal increase in gene expression in DFT tissue samples and telomerase activity in DFT cell lines might indicate a selection for more stable tumours with higher proliferative

  17. Diagnositc value of 3D-gradient echo dynamic contrast enhanced MRI in breast cancer

    International Nuclear Information System (INIS)

    Yang, Ik; Chung, Soo Young; Park, Hai Jung; Lee, Yul; Chung, Bong Wha; Shim, Jeong Won

    1997-01-01

    To assess the usefulness of 3D-gradient echo dynamic contrast enhanced MRI (3D-DMRI) in the diagnosis of breast cancer and to determine the most useful parameter for this diagnosis. Using a 1.0T MR unit, (Magnetom, Siemens, Erlaugen, Germany), 3D-DMRI (TR/TE=3D30/12) with Gd-DTPA was performed in 38 cases of breast cancer, 22 of fibroadenoma, and in three normal volunteers. We retrospectively evaluated the findings according to the speed on dynamic study and maximal amount of contrast enhancement during the delayed phase;we calculated the contrast index and morphology of the cancers and compared diagnostic accuracy among these three diagnostic parameters. On conventional spin-echo T1-and T2-weighted images, there was no significant difference of signal intensity between benign fibroadenoma and breast carcinoma. Rapid contrast enhancement (within one minute) was noted in 35 breast cancer lesions (92.1%), but relatively low and slow contrast enhancement (after five minutes) was noted in three such lesions (7.9%). Gradual contrast enhancement was noted in 21 lesions of fibroadenoma(95.5%), but a moderate degree of rapid contrast enhancement (from three to five minutes) was noted in the other case (7.9%). of On the delayed enhanced phase of 3D-DMRI, the maximal amount of contrast enhancement showed no significant difference between fibroadenoma and cancer. On 3D-DMRI, an irregular, spiculated border, with high contrast enhancement was noted in all cases of breast cancer, in particular, irregular thick peripheral contrast enhancement with central necrosis was noted 11cases(28.9%). For the diagnosis of breast cancer, 3D-DMRI is a useful technique. Among the diagnostic criteria of speed, maximal amount of contrast enhancement and morphology, morphologic change after contrast enhancement study was the most useful diagnostic parameter.=20

  18. Diagnositc value of 3D-gradient echo dynamic contrast enhanced MRI in breast cancer

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ik; Chung, Soo Young; Park, Hai Jung; Lee, Yul; Chung, Bong Wha; Shim, Jeong Won [Hallym Univ. College of Medicine, Seoul (Korea, Republic of)

    1997-10-01

    To assess the usefulness of 3D-gradient echo dynamic contrast enhanced MRI (3D-DMRI) in the diagnosis of breast cancer and to determine the most useful parameter for this diagnosis. Using a 1.0T MR unit, (Magnetom, Siemens, Erlaugen, Germany), 3D-DMRI (TR/TE=3D30/12) with Gd-DTPA was performed in 38 cases of breast cancer, 22 of fibroadenoma, and in three normal volunteers. We retrospectively evaluated the findings according to the speed on dynamic study and maximal amount of contrast enhancement during the delayed phase;we calculated the contrast index and morphology of the cancers and compared diagnostic accuracy among these three diagnostic parameters. On conventional spin-echo T1-and T2-weighted images, there was no significant difference of signal intensity between benign fibroadenoma and breast carcinoma. Rapid contrast enhancement (within one minute) was noted in 35 breast cancer lesions (92.1%), but relatively low and slow contrast enhancement (after five minutes) was noted in three such lesions (7.9%). Gradual contrast enhancement was noted in 21 lesions of fibroadenoma(95.5%), but a moderate degree of rapid contrast enhancement (from three to five minutes) was noted in the other case (7.9%). of On the delayed enhanced phase of 3D-DMRI, the maximal amount of contrast enhancement showed no significant difference between fibroadenoma and cancer. On 3D-DMRI, an irregular, spiculated border, with high contrast enhancement was noted in all cases of breast cancer, in particular, irregular thick peripheral contrast enhancement with central necrosis was noted 11cases(28.9%). For the diagnosis of breast cancer, 3D-DMRI is a useful technique. Among the diagnostic criteria of speed, maximal amount of contrast enhancement and morphology, morphologic change after contrast enhancement study was the most useful diagnostic parameter.=20.

  19. Advanced Simulation and Optimization Tools for Dynamic Aperture of Non-scaling FFAGs and Accelerators including Modern User Interfaces

    International Nuclear Information System (INIS)

    Mills, F.; Makino, K.; Berz, M.; Johnstone, C.

    2010-01-01

    With the U.S. experimental effort in HEP largely located at laboratories supporting the operations of large, highly specialized accelerators, colliding beam facilities, and detector facilities, the understanding and prediction of high energy particle accelerators becomes critical to the success, overall, of the DOE HEP program. One area in which small businesses can contribute to the ongoing success of the U.S. program in HEP is through innovations in computer techniques and sophistication in the modeling of high-energy accelerators. Accelerator modeling at these facilities is performed by experts with the product generally highly specific and representative only of in-house accelerators or special-interest accelerator problems. Development of new types of accelerators like FFAGs with their wide choices of parameter modifications, complicated fields, and the simultaneous need to efficiently handle very large emittance beams requires the availability of new simulation environments to assure predictability in operation. In this, ease of use and interfaces are critical to realizing a successful model, or optimization of a new design or working parameters of machines. In Phase I, various core modules for the design and analysis of FFAGs were developed and Graphical User Interfaces (GUI) have been investigated instead of the more general yet less easily manageable console-type output COSY provides.

  20. Advanced Simulation and Optimization Tools for Dynamic Aperture of Non-scaling FFAGs and Accelerators including Modern User Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Mills, F.; Makino, Kyoko; Berz, Martin; Johnstone, C.

    2010-09-01

    With the U.S. experimental effort in HEP largely located at laboratories supporting the operations of large, highly specialized accelerators, colliding beam facilities, and detector facilities, the understanding and prediction of high energy particle accelerators becomes critical to the success, overall, of the DOE HEP program. One area in which small businesses can contribute to the ongoing success of the U.S. program in HEP is through innovations in computer techniques and sophistication in the modeling of high-energy accelerators. Accelerator modeling at these facilities is performed by experts with the product generally highly specific and representative only of in-house accelerators or special-interest accelerator problems. Development of new types of accelerators like FFAGs with their wide choices of parameter modifications, complicated fields, and the simultaneous need to efficiently handle very large emittance beams requires the availability of new simulation environments to assure predictability in operation. In this, ease of use and interfaces are critical to realizing a successful model, or optimization of a new design or working parameters of machines. In Phase I, various core modules for the design and analysis of FFAGs were developed and Graphical User Interfaces (GUI) have been investigated instead of the more general yet less easily manageable console-type output COSY provides.

  1. Adsorption properties of biologically active derivatives of quaternary ammonium surfactants and their mixtures at aqueous/air interface II. Dynamics of adsorption, micelles dissociation and cytotoxicity of QDLS.

    Science.gov (United States)

    Rojewska, Monika; Prochaska, Krystyna; Olejnik, Anna; Rychlik, Joanna

    2014-07-01

    The main aim of our study was analysis of adsorption dynamics of mixtures containing quaternary derivatives of lysosomotropic substance (QDLS). Two types of equimolar mixtures were considered: the ones containing two derivatives of lysosomotropic substances (DMALM-12 and DMGM-12) as well as the catanionic mixtures i.e. the systems containing QDLS and DBSNa. Dynamic surface tension measurements of surfactant mixtures were made. The results suggested that the diffusivity of the mixed system could be treated as the average value of rates of diffusion of individual components, micelles and ion pairs, which are present in the mixtures studied. Moreover, an attempt was made to explain the influence of the presence of micelles in the mixtures on their adsorption dynamics. The compounds examined show interesting biological properties which can be useful, especially for drug delivery in medical treatment. In vitro cytotoxic activities of the mixtures studied towards human cancer cells were evaluated. Most of the mixtures showed a high antiproliferative potential, especially the ones containing DMALM-12. Each cancer cell line used demonstrated different sensitivity to the same dose of the mixtures tested. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Development and validation of a numerical method for computing two-phase flows without interface reconstruction. Application to Taylor bubbles dynamics

    International Nuclear Information System (INIS)

    Benkenida, Adlene

    1999-01-01

    This work is devoted to the development and the use of a numerical code aimed to compute complex two-phase flows in which the topology of the interfaces evolves in time. The solution strategy makes use of a fixed grid on which interfaces evolve freely. The governing equations of the model (one-fluid model) are obtained by adding the local, instantaneous Navier-Stokes equations of each phase after a spatial filtering. The use of an Eulerian approach yields difficulties in estimating several of the two-phase quantities, especially the viscous stress tensor. This problem is overcome by deriving and validating an expression of the stress tensor valid for any Eulerian treatment and whatever the orientation of the interfaces with respect to the grid. To simplify the governing equations of the model, it is assumed that no phase change occurs, that no local slip exists between both phases, and that no small-scale turbulence is present. The possibility to remove some of these hypotheses is discussed, especially with the future aim of developing a large-eddy simulation approach of two-phase flows in which the motion and the effects of small-scale two-phase structures could be taken into account. Interface transport is performed by using a FCT front capturing method without any interface reconstruction procedure. It is shown through several tests that the version of Zalesak's (1979) algorithm in which each direction is treated independently yields the best results, even though a tendency for interfacial regions to thicken artificially is observed in regions with high stretching rates.The code is validated by performing simulations on some simple two-phase flows and by comparing numerical results with available analytical solutions, experiments, or previous computations. Among the results of these tests, those concerning the bouncing of a bubble on a rigid wall are the most original and shed new light on this phenomenon, especially by revealing the time evolution of the

  3. An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface

    International Nuclear Information System (INIS)

    Calderín, L; González, L E; González, D J

    2013-01-01

    Several static and dynamic properties of bulk liquid Cd at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported for several transport coefficients. Additional simulations have also been performed at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behavior with two different wavelengths, as the spacing between the outer and first inner layer is different from that between the other inner layers. The calculated reflectivity shows a marked maximum whose origin is related to the surface layering, along with a shoulder located at a much smaller wavevector transfer.

  4. Time series analyses of breathing patterns of lung cancer patients using nonlinear dynamical system theory.

    Science.gov (United States)

    Tewatia, D K; Tolakanahalli, R P; Paliwal, B R; Tomé, W A

    2011-04-07

    The underlying requirements for successful implementation of any efficient tumour motion management strategy are regularity and reproducibility of a patient's breathing pattern. The physiological act of breathing is controlled by multiple nonlinear feedback and feed-forward couplings. It would therefore be appropriate to analyse the breathing pattern of lung cancer patients in the light of nonlinear dynamical system theory. The purpose of this paper is to analyse the one-dimensional respiratory time series of lung cancer patients based on nonlinear dynamics and delay coordinate state space embedding. It is very important to select a suitable pair of embedding dimension 'm' and time delay 'τ' when performing a state space reconstruction. Appropriate time delay and embedding dimension were obtained using well-established methods, namely mutual information and the false nearest neighbour method, respectively. Establishing stationarity and determinism in a given scalar time series is a prerequisite to demonstrating that the nonlinear dynamical system that gave rise to the scalar time series exhibits a sensitive dependence on initial conditions, i.e. is chaotic. Hence, once an appropriate state space embedding of the dynamical system has been reconstructed, we show that the time series of the nonlinear dynamical systems under study are both stationary and deterministic in nature. Once both criteria are established, we proceed to calculate the largest Lyapunov exponent (LLE), which is an invariant quantity under time delay embedding. The LLE for all 16 patients is positive, which along with stationarity and determinism establishes the fact that the time series of a lung cancer patient's breathing pattern is not random or irregular, but rather it is deterministic in nature albeit chaotic. These results indicate that chaotic characteristics exist in the respiratory waveform and techniques based on state space dynamics should be employed for tumour motion management.

  5. Time series analyses of breathing patterns of lung cancer patients using nonlinear dynamical system theory

    Energy Technology Data Exchange (ETDEWEB)

    Tewatia, D K; Tolakanahalli, R P; Paliwal, B R; Tome, W A, E-mail: tewatia@wisc.edu [Department of Human Oncology, University of Wisconsin, Madison, WI (United States)

    2011-04-07

    The underlying requirements for successful implementation of any efficient tumour motion management strategy are regularity and reproducibility of a patient's breathing pattern. The physiological act of breathing is controlled by multiple nonlinear feedback and feed-forward couplings. It would therefore be appropriate to analyse the breathing pattern of lung cancer patients in the light of nonlinear dynamical system theory. The purpose of this paper is to analyse the one-dimensional respiratory time series of lung cancer patients based on nonlinear dynamics and delay coordinate state space embedding. It is very important to select a suitable pair of embedding dimension 'm' and time delay '{tau}' when performing a state space reconstruction. Appropriate time delay and embedding dimension were obtained using well-established methods, namely mutual information and the false nearest neighbour method, respectively. Establishing stationarity and determinism in a given scalar time series is a prerequisite to demonstrating that the nonlinear dynamical system that gave rise to the scalar time series exhibits a sensitive dependence on initial conditions, i.e. is chaotic. Hence, once an appropriate state space embedding of the dynamical system has been reconstructed, we show that the time series of the nonlinear dynamical systems under study are both stationary and deterministic in nature. Once both criteria are established, we proceed to calculate the largest Lyapunov exponent (LLE), which is an invariant quantity under time delay embedding. The LLE for all 16 patients is positive, which along with stationarity and determinism establishes the fact that the time series of a lung cancer patient's breathing pattern is not random or irregular, but rather it is deterministic in nature albeit chaotic. These results indicate that chaotic characteristics exist in the respiratory waveform and techniques based on state space dynamics should be employed

  6. Time series analyses of breathing patterns of lung cancer patients using nonlinear dynamical system theory

    International Nuclear Information System (INIS)

    Tewatia, D K; Tolakanahalli, R P; Paliwal, B R; Tome, W A

    2011-01-01

    The underlying requirements for successful implementation of any efficient tumour motion management strategy are regularity and reproducibility of a patient's breathing pattern. The physiological act of breathing is controlled by multiple nonlinear feedback and feed-forward couplings. It would therefore be appropriate to analyse the breathing pattern of lung cancer patients in the light of nonlinear dynamical system theory. The purpose of this paper is to analyse the one-dimensional respiratory time series of lung cancer patients based on nonlinear dynamics and delay coordinate state space embedding. It is very important to select a suitable pair of embedding dimension 'm' and time delay 'τ' when performing a state space reconstruction. Appropriate time delay and embedding dimension were obtained using well-established methods, namely mutual information and the false nearest neighbour method, respectively. Establishing stationarity and determinism in a given scalar time series is a prerequisite to demonstrating that the nonlinear dynamical system that gave rise to the scalar time series exhibits a sensitive dependence on initial conditions, i.e. is chaotic. Hence, once an appropriate state space embedding of the dynamical system has been reconstructed, we show that the time series of the nonlinear dynamical systems under study are both stationary and deterministic in nature. Once both criteria are established, we proceed to calculate the largest Lyapunov exponent (LLE), which is an invariant quantity under time delay embedding. The LLE for all 16 patients is positive, which along with stationarity and determinism establishes the fact that the time series of a lung cancer patient's breathing pattern is not random or irregular, but rather it is deterministic in nature albeit chaotic. These results indicate that chaotic characteristics exist in the respiratory waveform and techniques based on state space dynamics should be employed for tumour motion management.

  7. Non-Hermitian Operator Modelling of Basic Cancer Cell Dynamics

    Science.gov (United States)

    Bagarello, Fabio; Gargano, Francesco

    2018-04-01

    We propose a dynamical system of tumor cells proliferation based on operatorial methods. The approach we propose is quantum-like: we use ladder and number operators to describe healthy and tumor cells birth and death, and the evolution is ruled by a non-hermitian Hamiltonian which includes, in a non reversible way, the basic biological mechanisms we consider for the system. We show that this approach is rather efficient in describing some processes of the cells. We further add some medical treatment, described by adding a suitable term in the Hamiltonian, which controls and limits the growth of tumor cells, and we propose an optimal approach to stop, and reverse, this growth.

  8. Observing Clonal Dynamics across Spatiotemporal Axes: A Prelude to Quantitative Fitness Models for Cancer.

    Science.gov (United States)

    McPherson, Andrew W; Chan, Fong Chun; Shah, Sohrab P

    2018-02-01

    The ability to accurately model evolutionary dynamics in cancer would allow for prediction of progression and response to therapy. As a prelude to quantitative understanding of evolutionary dynamics, researchers must gather observations of in vivo tumor evolution. High-throughput genome sequencing now provides the means to profile the mutational content of evolving tumor clones from patient biopsies. Together with the development of models of tumor evolution, reconstructing evolutionary histories of individual tumors generates hypotheses about the dynamics of evolution that produced the observed clones. In this review, we provide a brief overview of the concepts involved in predicting evolutionary histories, and provide a workflow based on bulk and targeted-genome sequencing. We then describe the application of this workflow to time series data obtained for transformed and progressed follicular lymphomas (FL), and contrast the observed evolutionary dynamics between these two subtypes. We next describe results from a spatial sampling study of high-grade serous (HGS) ovarian cancer, propose mechanisms of disease spread based on the observed clonal mixtures, and provide examples of diversification through subclonal acquisition of driver mutations and convergent evolution. Finally, we state implications of the techniques discussed in this review as a necessary but insufficient step on the path to predictive modelling of disease dynamics. Copyright © 2018 Cold Spring Harbor Laboratory Press; all rights reserved.

  9. Response of Land-Sea Interface in Xiamen Bay to Extreme Weather Events Observed with the Ecological Dynamic Buoy Array, a Multifunctional Sensors System

    Science.gov (United States)

    Wu, J.; Hong, H.; Pan, W.; Zhang, C.

    2016-12-01

    Recent climate observations suggest that global climate change may result in an increase of extreme weather events (such as tropical cyclones, intense precipitation i.e. heavy rains) in frequency and/or intensity in certain world regions. Subtropical coastal regions are often densely populated areas experiencing rapid development and widespread changes to the aquatic environment. The biogeochemical and ecological responses of coastal systems to extreme weather events are of increasing concern. Enhanced river nutrients input following rain storms has been linked to the ecological responses at land-sea interface. These land-sea interactions can be studied using multifunctional sensors systems. In our study, the Ecological Dynamic Buoy Array, a monitoring system with multiple sensors, was deployed in Xiamen Bay for near real time measurements of different parameters. The Ecological Dynamic Buoy Array is a deep water net cage which functions in long-term synchronous observation of dynamic ecological characteristics with the support of an aerograph, water-watch, LOBO (Land/Ocean Biogeochemical Observatory), ADCP, CTD chain system, YSI vertical profiler, flow cytometer, sea surface camera, and "communication box". The study showed that rain storms during multiple typhoons resulted in greater fluctuations of salinity, N concentration, and other water environmental conditions, which might have been connected with algal blooms (so-called red tide) in Xiamen Bay.

  10. A three-dimensional sharp interface model for self-consistent keyhole and weld pool dynamics in deep penetration laser welding

    International Nuclear Information System (INIS)

    Pang Shengyong; Chen Liliang; Zhou Jianxin; Yin Yajun; Chen Tao

    2011-01-01

    A three-dimensional sharp interface model is proposed to investigate the self-consistent keyhole and weld pool dynamics in deep penetration laser welding. The coupling of three-dimensional heat transfer, fluid flow and keyhole free surface evolutions in the welding process is simulated. It is theoretically confirmed that under certain low heat input welding conditions deep penetration laser welding with a collapsing free keyhole could be obtained and the flow directions near the keyhole wall are upwards and approximately parallel to the keyhole wall. However, significantly different weld pool dynamics in a welding process with an unstable keyhole are numerically found. Many flow patterns in the welding process with an unstable keyhole, verified by x-ray transmission experiments, were successfully simulated and analysed. Periodical keyhole collapsing and bubble formation processes are also successfully simulated and believed to be in good agreement with experiments. The mechanisms of keyhole instability are found to be closely associated with the behaviour of humps on the keyhole wall, and it is found that the welding speed and surface tension are closely related to the formation of humps on the keyhole wall. It is also shown that the weld pool dynamics in laser welding with an unstable keyhole are closely associated with the transient keyhole instability and therefore modelling keyhole and weld pool in a self-consistent way is significant to understand the physics of laser welding.

  11. Molecular Dynamics Simulation of a Membrane/Water Interface : The Ordering of Water and Its Relation to the Hydration Force

    NARCIS (Netherlands)

    Marrink, Siewert-Jan; Berkowitz, Max; Berendsen, Herman J.C.

    1993-01-01

    In order to obtain a better understanding of the origin of the hydration force, three molecular dynamic simulations of phospholipid/water multilamellar systems were performed. The simulated systems only differed in the amount of interbilayer water, ranging from the minimum to the maximum amount of

  12. Assessment of daily-life dynamic interactions between human body and environment using movement and force sensing on the interface

    NARCIS (Netherlands)

    Kortier, H.G.; Veltink, Petrus H.

    2011-01-01

    This study describes a method to estimate load dynamics during the execution of daily life tasks. In many motor tasks, the central nervous system (CNS) applies feed-forward control, using learned patterns. The contribution of state feedback (visual/proprioceptive/reflexive) is significantly less

  13. Dynamic Analysis of Recalescence Process and Interface Growth of Eutectic Fe82B17Si1 Alloy

    Science.gov (United States)

    Fan, Y.; Liu, A. M.; Chen, Z.; Li, P. Z.; Zhang, C. H.

    2018-03-01

    By employing the glass fluxing technique in combination with cyclical superheating, the microstructural evolution of the undercooled Fe82B17Si1 alloy in the obtained undercooling range was studied. With increase in undercooling, a transition of cooling curves was detected from one recalescence to two recalescences, followed by one recalescence. The two types of cooling curves were fitted by the break equation and the Johnson-Mehl-Avrami-Kolmogorov model. Based on the cooling curves at different undercoolings, the recalescence rate was calculated by the multi-logistic growth model and the Boettinger-Coriel-Trivedi model. Both the recalescence features and the interface growth kinetics of the eutectic Fe82B17Si1 alloy were explored. The fitting results that were obtained using TEM (SAED), SEM and XRD were consistent with the changing rule of microstructures. Finally, the relationship between the microstructure and hardness was also investigated.

  14. The effects of size, shape, and surface composition on the diffusive behaviors of nanoparticles at/across water–oil interfaces via molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wei; Jiao, Yang; Dai, Lenore L., E-mail: Lenore.Dai@asu.edu [Arizona State University, School of Engineering of Matter, Transport, and Energy (United States)

    2016-04-15

    We have employed molecular dynamics simulations to systematically investigate the effects of nanoparticles’ structural and chemical properties on their diffusive behaviors at/across the water–benzene interface. Four different nanoparticles were studied: modified hydrocarbon nanoparticles with a mean diameter of 1.2 nm (1.2HCPs), modified hydrocarbon nanoparticles with a mean diameter of 0.6 nm (0.6HCPs), single-walled carbon nanotubes (SWCNTs), and buckyballs. We found that the diffusion coefficients of 0.6 and 1.2HCP were larger than the corresponding values predicted using the Stokes–Einstein (SE) equation and attributed this deviation to the small particle size and the anisotropy of the interface system. In addition, the observed directional diffusive behaviors for various particles were well-correlated with the derivative of the potential of mean force (PMF), which might indicate an effective driving force for the particles along the direction perpendicular to the interface. We also found that nanoparticles with isotropic shape and uniform surface, e.g., buckyballs, tend to have smaller diffusion coefficients than those of nanoparticles with comparable dimensions but anisotropic shapes and non-uniform surface composition, e.g., SWCNT and 0.6HCP. One possible hypothesis for this behavior is that the “perfect” isotropic shape and uniform surface of buckyballs result in a better-defined “solvation shell” (i.e., a shell of solution molecules), which leads to a larger “effective radius” of the particle, and thus, a reduced diffusion coefficient.

  15. Interface Consistency

    DEFF Research Database (Denmark)

    Staunstrup, Jørgen

    1998-01-01

    This paper proposes that Interface Consistency is an important issue for the development of modular designs. Byproviding a precise specification of component interfaces it becomes possible to check that separately developedcomponents use a common interface in a coherent matter thus avoiding a very...... significant source of design errors. Awide range of interface specifications are possible, the simplest form is a syntactical check of parameter types.However, today it is possible to do more sophisticated forms involving semantic checks....

  16. Dynamic re-immunization of off-treatment childhood cancer survivors: An implementation feasibility study.

    Directory of Open Access Journals (Sweden)

    Jennifer H Han

    Full Text Available There are no universally approved re-vaccination guidelines for non-transplant pediatric cancer survivors. We hypothesized that by utilizing a response-based re-vaccination schedule, we could tailor vaccine schedules in off-treatment cancer survivors. Pre-vaccination antibody levels were obtained in 7 patients at an average of 20 days after the end of treatment date. In those without protective antibody levels, we administered vaccines 3 months after completion of treatment. Revaccinating patients 3 months after the end of treatment date resulted in protective antibody levels for most vaccines. We showed, on a preliminary basis, that vaccinating non-transplanted pediatric cancer survivors can be dynamically implemented in children with recovering immune function.

  17. Different Mechanism Effect between Gas-Solid and Liquid-Solid Interface on the Three-Phase Coexistence Hydrate System Dissociation in Seawater: A Molecular Dynamics Simulation Study

    Directory of Open Access Journals (Sweden)

    Zhixue Sun

    2017-12-01

    Full Text Available Almost 98% of methane hydrate is stored in the seawater environment, the study of microscopic mechanism for methane hydrate dissociation on the sea floor is of great significance to the development of hydrate production, involving a three-phase coexistence system of seawater (3.5% NaCl + hydrate + methane gas. The molecular dynamics method is used to simulate the hydrate dissociation process. The dissociation of hydrate system depends on diffusion of methane molecules from partially open cages and a layer by layer breakdown of the closed cages. The presence of liquid or gas phases adjacent to the hydrate has an effect on the rate of hydrate dissociation. At the beginning of dissociation process, hydrate layers that are in contact with liquid phase dissociated faster than layers adjacent to the gas phase. As the dissociation continues, the thickness of water film near the hydrate-liquid interface became larger than the hydrate-gas interface giving more resistance to the hydrate dissociation. Dissociation rate of hydrate layers adjacent to gas phase gradually exceeds the dissociation rate of layers adjacent to the liquid phase. The difficulty of methane diffusion in the hydrate-liquid side also brings about change in dissociation rate.

  18. Seasonal, lunar and tidal control of ichthyoplankton dynamics at the interface between a temperate estuary and adjacent coastal waters (western Portugal

    Directory of Open Access Journals (Sweden)

    Ana Lígia Primo

    2011-11-01

    Full Text Available Influence of season, lunar-tide cycle and tide on ichthyoplankton at the interface between Mondego estuary and the adjacent coast and on up-estuary transport was evaluated. Seasonal samples were collected at a fixed station at the mouth of the estuary during diel cycles, at neap and spring tides. Additionally, four sampling stations along the estuary were assessed. Pomatoschistus spp. was the main estuarine taxon, while Sardina pilchardus and Parablennius pilicornis were the most important marine species. Ichthyoplankton entrance and transport along the estuary presented a seasonal pattern with higher densities during summer. Lunar-tide cycle also represented an important influence, structuring communities that reach the estuary and their subsequent distribution. Solea senegalensis and Sardina pilchardus seemed to take advantage of spring tides to enter the estuary. S. pilchardus appear to be using tides to move upstream of the estuary. Ichthyoplankton entrance in the estuary seemed related to species spawning period, while its distribution within the estuary depends on in situ spawning and on the capacity of species to counteract currents and river flow. The present study provides a better understanding of ichthyoplankton dynamics at the interface of two coastal systems, reinforcing knowledge of the lunar-tide cycle influence on ichthyoplankton communities.

  19. Vibrational Dynamics of Interfacial Water by Free Induction Decay Sum Frequency Generation (FID-SFG) at the Al2O3(1120)/H2O Interface.

    Science.gov (United States)

    Boulesbaa, Abdelaziz; Borguet, Eric

    2014-02-06

    The dephasing dynamics of a vibrational coherence may reveal the interactions of chemical functional groups with their environment. To investigate this process at a surface, we employ free induction decay sum frequency generation (FID-SFG) to measure the time that it takes for free OH stretch oscillators at the charged (pH ≈ 13, KOH) interface of alumina/water (Al2O3/H2O) to lose their collective coherence. By employing noncollinear optical parametric amplification (NOPA) technology and nonlinear vibrational spectroscopy, we showed that the single free OH peak actually corresponds to two distinct oscillators oriented opposite to each other and measured the total dephasing time, T2, of the free OH stretch modes at the Al2O3/H2O interface with a sub-40 fs temporal resolution. Our results suggested that the free OH oscillators associated with interfacial water dephase on the time scale of 89.4 ± 6.9 fs, whereas the homogeneous dephasing of interfacial alumina hydroxyls is an order of magnitude slower.

  20. In situ investigation of explosive crystallization in a-Ge: Experimental determination of the interface response function using dynamic transmission electron microscopy

    International Nuclear Information System (INIS)

    Nikolova, Liliya; MacLeod, Jennifer M.; Ibrahim, Heide; Stern, Mark J.; Siwick, Bradley J.; Reed, Bryan W.; Campbell, Geoffrey H.; LaGrange, Thomas; Rosei, Federico

    2014-01-01

    The crystallization of amorphous semiconductors is a strongly exothermic process. Once initiated the release of latent heat can be sufficient to drive a self-sustaining crystallization front through the material in a manner that has been described as explosive. Here, we perform a quantitative in situ study of explosive crystallization in amorphous germanium using dynamic transmission electron microscopy. Direct observations of the speed of the explosive crystallization front as it evolves along a laser-imprinted temperature gradient are used to experimentally determine the complete interface response function (i.e., the temperature-dependent front propagation speed) for this process, which reaches a peak of 16 m/s. Fitting to the Frenkel-Wilson kinetic law demonstrates that the diffusivity of the material locally/immediately in advance of the explosive crystallization front is inconsistent with those of a liquid phase. This result suggests a modification to the liquid-mediated mechanism commonly used to describe this process that replaces the phase change at the leading amorphous-liquid interface with a change in bonding character (from covalent to metallic) occurring in the hot amorphous material

  1. Lectures on random interfaces

    CERN Document Server

    Funaki, Tadahisa

    2016-01-01

    Interfaces are created to separate two distinct phases in a situation in which phase coexistence occurs. This book discusses randomly fluctuating interfaces in several different settings and from several points of view: discrete/continuum, microscopic/macroscopic, and static/dynamic theories. The following four topics in particular are dealt with in the book. Assuming that the interface is represented as a height function measured from a fixed-reference discretized hyperplane, the system is governed by the Hamiltonian of gradient of the height functions. This is a kind of effective interface model called ∇φ-interface model. The scaling limits are studied for Gaussian (or non-Gaussian) random fields with a pinning effect under a situation in which the rate functional of the corresponding large deviation principle has non-unique minimizers. Young diagrams determine decreasing interfaces, and their dynamics are introduced. The large-scale behavior of such dynamics is studied from the points of view of the hyd...

  2. Interface models

    DEFF Research Database (Denmark)

    Ravn, Anders P.; Staunstrup, Jørgen

    1994-01-01

    This paper proposes a model for specifying interfaces between concurrently executing modules of a computing system. The model does not prescribe a particular type of communication protocol and is aimed at describing interfaces between both software and hardware modules or a combination of the two....... The model describes both functional and timing properties of an interface...

  3. Advanced gastric cancer. The findings of delayed phase dynamic CT and radiologic-histopathologic correlation

    International Nuclear Information System (INIS)

    Monzawa, Shuichi; Omata, Kosaku; Nakazima, Hiroto; Yokosuka, Noriko; Ito, Atuko; Araki, Tsutomu

    2000-01-01

    The aim of this study was to describe delayed phase dynamic CT findings of advanced (T2-T4) gastric cancer and to correlate with histopathologic findings. Quadruple phase dynamic CT including delayed imaging taken five minutes after the start of injection of contrast material was performed in 43 patients with 45 advanced gastric cancer and 20 control subjects with no gastric lesions. On delayed phase CT scans, the attenuation of the gastric wall was equal to or lower than that of the liver parenchyma in the control subjects, therefore, the presence of higher attenuation in the gastric wall was considered to be abnormal and defined as delayed enhancement. Histopathologic findings in the tumors showing delayed enhancement were compared with those in the tumors without this feature. Delayed enhancement was seen in 26 (57%) of the 45 tumors. Eleven of 25 differentiated-type tumors and 15 of 20 undifferentiated-type tumors showed delayed enhancement (p<.05). Delayed enhancement was seen in one of five medullary type tumors, in 11 of 25 intermediate-type tumors, and in 14 of 15 scirrhous-type tumors (p<.005). Delayed enhancement was frequently seen in the tumors with abundant fibrous tissue stroma. Delayed phase dynamic CT may be useful for the characterization of advanced gastric cancer. (author)

  4. A System Dynamics Model of Serum Prostate-Specific Antigen Screening for Prostate Cancer.

    Science.gov (United States)

    Palma, Anton; Lounsbury, David W; Schlecht, Nicolas F; Agalliu, Ilir

    2016-02-01

    Since 2012, US guidelines have recommended against prostate-specific antigen (PSA) screening for prostate cancer. However, evidence of screening benefit from the Prostate, Lung, Colorectal and Ovarian (PLCO) Cancer Screening trial and the European Randomized Study of Screening for Prostate Cancer has been inconsistent, due partly to differences in noncompliance and contamination. Using system dynamics modeling, we replicated the PLCO trial and extrapolated follow-up to 20 years. We then simulated 3 scenarios correcting for contamination in the PLCO control arm using Surveillance, Epidemiology, and End Results (SEER) incidence and survival data collected prior to the PSA screening era (scenario 1), SEER data collected during the PLCO trial period (1993-2001) (scenario 2), and data from the European trial's control arm (1991-2005) (scenario 3). In all scenarios, noncompliance was corrected using incidence and survival rates for men with screen-detected cancer in the PLCO screening arm. Scenarios 1 and 3 showed a benefit of PSA screening, with relative risks of 0.62 (95% confidence interval: 0.53, 0.72) and 0.70 (95% confidence interval: 0.59, 0.83) for cancer-specific mortality after 20 years, respectively. In scenario 2, however, there was no benefit of screening. This simulation showed that after correcting for noncompliance and contamination, there is potential benefit of PSA screening in reducing prostate cancer mortality. It also demonstrates the utility of system dynamics modeling for synthesizing epidemiologic evidence to inform public policy. © The Author 2015. Published by Oxford University Press on behalf of the Johns Hopkins Bloomberg School of Public Health. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  5. Imaging Nuclear-Cytoplasmic Dynamics in Primary and Metastatic Colon Cancer in Nude Mice.

    Science.gov (United States)

    Hasegawa, Kosuke; Suetsugu, Atsushi; Nakamura, Miki; Matsumoto, Takuro; Aoki, Hitomi; Kunisada, Takahiro; Bouvet, Michael; Shimizu, Masahito; Hoffman, Robert M

    2016-05-01

    Colon cancer frequently results in metastasis to the liver, where it becomes the main cause of death. However, the cell cycle in primary tumors and metastases is poorly understood. We developed a mouse model of liver metastasis using the human colon cancer cell line HCT-116, which expresses green fluorescent protein (GFP) in the nucleus and red fluorescent protein (RFP) in the cytoplasm (HCT-116-GFP-RFP). HCT-116 GFP-RFP cells were injected into the spleen of nu/nu nude mice. HCT-116-GFP-RFP cells subsequently formed primary tumors in the spleen, as well as metastatic colonies in the liver and retroperitoneum by 28 days after cell transplantation. Using an Olympus FV1000 confocal microscope, it was possible to clearly image mitosis of the dual-colored colon cancer cells in the primary tumor as well as liver and other metastases. Multi-nucleate cancer cells, in addition to mono-nucleate cancer cells and their mitosis, were observed in the primary tumor and metastasis. Multi-nucleate HCT-116-GFP-RFP cells were also observed after culture of the primary and metastatic tumors. A similar ratio of mono-nucleate, multi-nucleate, and mitotic cells grew from the primary and metastatic tumors in culture, suggesting similarity of the nuclear-cytoplasmic dynamics of primary and metastatic cancer cells, further emphasizing the stochastic nature of metastasis. Our results demonstrate a similar heterogeneity of nuclear-cytoplasmic dynamics within primary tumors and metastases, which may be an important factor in the stochastic nature of metastasis. Copyright© 2016 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

  6. Transport processes at fluidic interfaces

    CERN Document Server

    Reusken, Arnold

    2017-01-01

    There are several physico-chemical processes that determine the behavior of multiphase fluid systems – e.g., the fluid dynamics in the different phases and the dynamics of the interface(s), mass transport between the fluids, adsorption effects at the interface, and transport of surfactants on the interface – and result in heterogeneous interface properties. In general, these processes are strongly coupled and local properties of the interface play a crucial role. A thorough understanding of the behavior of such complex flow problems must be based on physically sound mathematical models, which especially account for the local processes at the interface. This book presents recent findings on the rigorous derivation and mathematical analysis of such models and on the development of numerical methods for direct numerical simulations. Validation results are based on specifically designed experiments using high-resolution experimental techniques. A special feature of this book is its focus on an interdisciplina...

  7. Exciton dynamics at the heteromolecular interface between N,N′-dioctyl-3,4,9,10-perylenedicarboximide and quaterrylene, studied using time-resolved photoluminescence

    Directory of Open Access Journals (Sweden)

    Nobuya Hiroshiba

    2014-06-01

    Full Text Available To elucidate the exciton dynamics at the heteromolecular interface, the temperature dependence of time-resolved photoluminescence (TRPL spectra of neat-N,N′-dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8 and PTCDI-C8/Quaterrylene (QT heteromolecular thin films was investigated. The lifetimes of excitons were evaluated to identify the Frenkel (FE, high energy charge-transfer (CTEhigh, low energy charge-transfer (CTElow, and excimer exciton states. The thermal activation energy (Δact of CTElow in PTCDI-C8 thin film was evaluated as 25 meV, which is 1/5 of that of FE, indicating that CTElow is more thermally sensitive than FE in PTCDI-C8 thin film. We investigated the exciton transport length (l along the vertical direction against the substrate surface in PTCDI-C8/QT thin film at 30 K, and demonstrated that lFE = 9.9 nm, lCTElow = 4.2 nm, lCTEhigh = 4.3 nm, and lexcimer = 11.9 nm. To elucidate the difference in l among these excitons, the activation energies (Ea for quenching at the heteromolecular interface were investigated. Ea values were estimated to be 13.1 meV for CTElow and 18.6 meV for CTEhigh. These values agree with the thermal sensitivity of CTEs as reported in a previous static PL study. This latter situation is different from the case of FE and excimer excitons, which are transported via a resonant process and have no temperature dependence. The small Ea values of CTEs suggest that exciton transport takes place via a thermal hopping process in CTEs. The present experimental study provides information on nano-scaled exciton dynamics in a well-defined PTCDI-C8 (2 ML/QT (2 ML system.

  8. Plant litter dynamics in the forest-stream interface: precipitation is a major control across tropical biomes

    OpenAIRE

    Tonin, Alan M.; Gon?alves, Jos? F.; Bambi, Paulino; Couceiro, Sheyla R. M.; Feitoza, Lorrane A. M.; Fontana, Lucas E.; Hamada, Neusa; Hepp, Luiz U.; Lezan-Kowalczuk, V?nia G.; Leite, Gustavo F. M.; Lemes-Silva, Aurea L.; Lisboa, Leonardo K.; Loureiro, Rafael C.; Martins, Renato T.; Medeiros, Adriana O.

    2017-01-01

    Riparian plant litter is a major energy source for forested streams across the world and its decomposition has repercussions on nutrient cycling, food webs and ecosystem functioning. However, we know little about plant litter dynamics in tropical streams, even?though the tropics occupy 40% of the Earth?s land surface. Here we investigated spatial and temporal (along a year cycle) patterns of litter inputs and storage in multiple streams of three tropical biomes in Brazil (Atlantic forest, Ama...

  9. Plant litter dynamics in the forest-stream interface: precipitation is a major control across tropical biomes.

    Science.gov (United States)

    Tonin, Alan M; Gonçalves, José F; Bambi, Paulino; Couceiro, Sheyla R M; Feitoza, Lorrane A M; Fontana, Lucas E; Hamada, Neusa; Hepp, Luiz U; Lezan-Kowalczuk, Vânia G; Leite, Gustavo F M; Lemes-Silva, Aurea L; Lisboa, Leonardo K; Loureiro, Rafael C; Martins, Renato T; Medeiros, Adriana O; Morais, Paula B; Moretto, Yara; Oliveria, Patrícia C A; Pereira, Evelyn B; Ferreira, Lidiane P; Pérez, Javier; Petrucio, Mauricio M; Reis, Deusiano F; S Rezende, Renan; Roque, Nadia; Santos, Luiz E P; Siegloch, Ana E; Tonello, Gabriela; Boyero, Luz

    2017-09-07

    Riparian plant litter is a major energy source for forested streams across the world and its decomposition has repercussions on nutrient cycling, food webs and ecosystem functioning. However, we know little about plant litter dynamics in tropical streams, even though the tropics occupy 40% of the Earth's land surface. Here we investigated spatial and temporal (along a year cycle) patterns of litter inputs and storage in multiple streams of three tropical biomes in Brazil (Atlantic forest, Amazon forest and Cerrado savanna), predicting major differences among biomes in relation to temperature and precipitation regimes. Precipitation explained most of litter inputs and storage, which were generally higher in more humid biomes (litterfall: 384, 422 and 308 g m -2 y -1 , storage: 55, 113 and 38 g m -2 , on average in Atlantic forest, Amazon and Cerrado, respectively). Temporal dynamics varied across biomes in relation to precipitation and temperature, with uniform litter inputs but seasonal storage in Atlantic forest streams, seasonal inputs in Amazon and Cerrado streams, and aseasonal storage in Amazon streams. Our findings suggest that litter dynamics vary greatly within the tropics, but point to the major role of precipitation, which contrasts with the main influence of temperature in temperate areas.

  10. Development of in-situ observation system of dynamic contact interface between dies and materials during microforming operation

    Directory of Open Access Journals (Sweden)

    Shimizu Tetsuhide

    2015-01-01

    Full Text Available Application of diamond like carbon (DLC films are reported in several microforming processes, in view of its great tribological performance owe to the low friction and the high chemical stability. However, due to its high internal residual stress, the film properties with the low adhesion strength and the high wear rate under severe tribological conditions are still remain as technical issues. However, since the dynamic variation of the contact state cannot be observed during the forming operation, it is difficult to recognize the origin and the influential tribological factors of tool life for DLC coated microforming die. Therefore, the appropriate DLC film properties for the contact state in microforming operation have not been clarified. To observe the dynamic variation of the contact state during the microforming operation, present study developed a novel microforming die assembly installed the in-situ observation system with silica glass die and high speed recording camera. By using this system, the dynamic delamination behaviour of DLC films during the progressive micro-bending process was successfully demonstrated. The influential factors for the durability of DLC coated microdies were discussed.

  11. The System Dynamics Model User Sustainability Explorer (SD-MUSE) user interface: a user-friendly tool for interpreting system dynamic models

    Science.gov (United States)

    Sustainability-based decision making is a challenging process that requires balancing trade-offs among social, economic, and environmental components. System Dynamic (SD) models can be useful tools to inform sustainability-based decision making because they provide a holistic co...

  12. Design and Construction of Strain Gauge Interface Pressure ...

    African Journals Online (AJOL)

    Design and Construction of Strain Gauge Interface Pressure Transducer for Measurement of Static and Dynamic Interface Pressure Applied by Pressure Garments and its Relationship to Deep Vein Thrombosis.

  13. The impact of Au doping on the charge carrier dynamics at the interfaces between cationic porphyrin and silver nanoclusters

    KAUST Repository

    Almansaf, Abdulkhaleq A.

    2017-02-04

    We explore the impact of Au doping on the charge transfer dynamics between the positively charged porphyrin (TMPyP) and negatively charged silver nanoclusters (Ag29 NCs). Our transient absorption (TA) spectroscopic results demonstrate that the interfacial charge transfer, the intersystem crossing and the triplet state lifetime of porphyrin can be tuned by the doping of Au atoms in Ag29 NCs. Additionally, we found that the electrostatic interaction between the negative charge of the cluster and the positive charge on the TMPyP is the driving force that brings them close to each other for complex formation and subsequently facilitates the transfer process.

  14. Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: Molecular dynamics simulations and experimental atmospheric observations

    Czech Academy of Sciences Publication Activity Database

    Vácha, Robert; Jungwirth, Pavel; Chen, J.; Valsaraj, K.

    2006-01-01

    Roč. 8, č. 38 (2006), s. 4461-4467 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC512; GA MŠk(CZ) ME 644 Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719; NSF(US) ATM-0355291 Institutional research plan: CEZ:AV0Z40550506 Keywords : polycyclic aromatic hydrocarbons * water surface * molecular dynamics simulations * heterogeneous atmospheric chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006

  15. The impact of Au doping on the charge carrier dynamics at the interfaces between cationic porphyrin and silver nanoclusters

    KAUST Repository

    Almansaf, Abdulkhaleq A.; Parida, Manas R.; Besong, Tabot M.D.; Maity, Partha; Bootharaju, Megalamane Siddaramappa; Bakr, Osman; Mohammed, Omar F.

    2017-01-01

    We explore the impact of Au doping on the charge transfer dynamics between the positively charged porphyrin (TMPyP) and negatively charged silver nanoclusters (Ag29 NCs). Our transient absorption (TA) spectroscopic results demonstrate that the interfacial charge transfer, the intersystem crossing and the triplet state lifetime of porphyrin can be tuned by the doping of Au atoms in Ag29 NCs. Additionally, we found that the electrostatic interaction between the negative charge of the cluster and the positive charge on the TMPyP is the driving force that brings them close to each other for complex formation and subsequently facilitates the transfer process.

  16. Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO{sub 2} nanowire

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Shuping [Department of Chemistry, University of South Dakota, Vermillion (United States); College of Chemistry, Fuzhou University, Fuzhou 350116 (China); Department of Chemistry, University of Minnesota, Minneapolis, MN 55455 (United States); Balasanthiran, Choumini [Department of Chemistry, University of South Dakota, Vermillion (United States); Tretiak, Sergei [Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Hoefelmeyer, James D. [Department of Chemistry, University of South Dakota, Vermillion (United States); Kilina, Svetlana V. [Department of Chemistry and Biochemistry, NDSU, Fargo, ND 58108 (United States); Kilin, Dmitri S., E-mail: Dmitri.Kilin@usd.edu [Department of Chemistry, University of South Dakota, Vermillion (United States); Department of Chemistry and Biochemistry, NDSU, Fargo, ND 58108 (United States)

    2016-12-20

    Highlights: • Dynamics of photoexcitations is computed for TiO{sub 2} nanowires in aqueous environment. • Aqueous TiO{sub 2} nanowires gain brighter but short-lived optical transitions. • Relaxation of electrons (holes) is 2 (4) times faster in water than in vacuum. • Calculated and experimental absorption/emission spectra correlate well. - Abstract: The behavior of water molecules on the surfaces of the TiO{sub 2} nanowire grown in [0 0 1] direction has been investigated by combining theoretical calculations and experiments. Calculated UV–visible absorption spectra reproduce the main features of the experimental spectra. Computations predict that a photoexcitation followed by a sequence of relaxation events results in photoluminescence across the gap. TiO{sub 2} nanowires in vacuum and aqueous environment exhibit different dynamics of photo-excited charge carriers. In water, computed relaxation of electrons (holes) is approximately 2 (4) times faster compared with vacuum environment. Faster relaxation of holes vs. electrons and specific spatial localization of holes result to formation of long lived charge transfer excitation with positive charge at the surface of the nanowire. Comparison of relaxation process in TiO{sub 2}/water interfaces focusing on different surfaces and nanostructures has potential in identifying structural characteristics of TiO{sub 2} materials important for efficient photo-electrochemical water splitting.

  17. Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory.

    Science.gov (United States)

    Han, Haoxue; Schlawitschek, Christiane; Katyal, Naman; Stephan, Peter; Gambaryan-Roisman, Tatiana; Leroy, Frédéric; Müller-Plathe, Florian

    2017-05-30

    We study the role of solid-liquid interface thermal resistance (Kapitza resistance) on the evaporation rate of droplets on a heated surface by using a multiscale combination of molecular dynamics (MD) simulations and analytical continuum theory. We parametrize the nonbonded interaction potential between perfluorohexane (C 6 F 14 ) and a face-centered-cubic solid surface to reproduce the experimental wetting behavior of C 6 F 14 on black chromium through the solid-liquid work of adhesion (quantity directly related to the wetting angle). The thermal conductances between C 6 F 14 and (100) and (111) solid substrates are evaluated by a nonequilibrium molecular dynamics approach for a liquid pressure lower than 2 MPa. Finally, we examine the influence of the Kapitza resistance on evaporation of droplets in the vicinity of a three-phase contact line with continuum theory, where the thermal resistance of liquid layer is comparable with the Kapitza resistance. We determine the thermodynamic conditions under which the Kapitza resistance plays an important role in correctly predicting the evaporation heat flux.

  18. Effects of bioirrigation on the spatial and temporal dynamics of oxygen above the sediment-water interface

    DEFF Research Database (Denmark)

    Murniati, E.; Gross, D.; Herlina, H.

    2017-01-01

    Burrow ventilation by tube-dwelling benthic animals affects solute exchange between sediments and water by 2 means. Drawing of O2-rich water into the burrow increases O2 availability in the sediment and stimulates biogeochemical and microbial processes, whereas flushing of the burrow creates a 3......-dimensional flow field above the burrow, which induces mixing. Previous studies have revealed the role of the diffusive boundary layer (DBL) thickness on the exchange of solutes between the sediment and overlying water. Mapping the O2 gradient within the DBL is a challenging task in the presence of benthic...... the outlet of the burrows and drawdown of O2-rich water above the inlet caused by peristaltic pumping of C. plumosus larvae. Vertical O2 gradients changed dynamically during burrow ventilation relative to in a control tank without animals. The advective transport of O2 above the opening caused by burrow...

  19. Dynamics of a morbillivirus at the domestic–wildlife interface: Canine distemper virus in domestic dogs and lions

    Science.gov (United States)

    Viana, Mafalda; Matthiopoulos, Jason; Halliday, Jo; Packer, Craig; Craft, Meggan E.; Hampson, Katie; Czupryna, Anna; Dobson, Andrew P.; Dubovi, Edward J.; Ernest, Eblate; Fyumagwa, Robert; Hoare, Richard; Hopcraft, J. Grant C.; Horton, Daniel L.; Kaare, Magai T.; Kanellos, Theo; Lankester, Felix; Mentzel, Christine; Mlengeya, Titus; Mzimbiri, Imam; Takahashi, Emi; Willett, Brian; Haydon, Daniel T.; Lembo, Tiziana

    2015-01-01

    Morbilliviruses cause many diseases of medical and veterinary importance, and although some (e.g., measles and rinderpest) have been controlled successfully, others, such as canine distemper virus (CDV), are a growing concern. A propensity for host-switching has resulted in CDV emergence in new species, including endangered wildlife, posing challenges for controlling disease in multispecies communities. CDV is typically associated with domestic dogs, but little is known about its maintenance and transmission in species-rich areas or about the potential role of domestic dog vaccination as a means of reducing disease threats to wildlife. We address these questions by analyzing a long-term serological dataset of CDV in lions and domestic dogs from Tanzania’s Serengeti ecosystem. Using a Bayesian state–space model, we show that dynamics of CDV have changed considerably over the past three decades. Initially, peaks of CDV infection in dogs preceded those in lions, suggesting that spill-over from dogs was the main driver of infection in wildlife. However, despite dog-to-lion transmission dominating cross-species transmission models, infection peaks in lions became more frequent and asynchronous from those in dogs, suggesting that other wildlife species may play a role in a potentially complex maintenance community. Widespread mass vaccination of domestic dogs reduced the probability of infection in dogs and the size of outbreaks but did not prevent transmission to or peaks of infection in lions. This study demonstrates the complexity of CDV dynamics in natural ecosystems and the value of long-term, large-scale datasets for investigating transmission patterns and evaluating disease control strategies. PMID:25605919

  20. Dynamics of a morbillivirus at the domestic-wildlife interface: Canine distemper virus in domestic dogs and lions.

    Science.gov (United States)

    Viana, Mafalda; Cleaveland, Sarah; Matthiopoulos, Jason; Halliday, Jo; Packer, Craig; Craft, Meggan E; Hampson, Katie; Czupryna, Anna; Dobson, Andrew P; Dubovi, Edward J; Ernest, Eblate; Fyumagwa, Robert; Hoare, Richard; Hopcraft, J Grant C; Horton, Daniel L; Kaare, Magai T; Kanellos, Theo; Lankester, Felix; Mentzel, Christine; Mlengeya, Titus; Mzimbiri, Imam; Takahashi, Emi; Willett, Brian; Haydon, Daniel T; Lembo, Tiziana

    2015-02-03

    Morbilliviruses cause many diseases of medical and veterinary importance, and although some (e.g., measles and rinderpest) have been controlled successfully, others, such as canine distemper virus (CDV), are a growing concern. A propensity for host-switching has resulted in CDV emergence in new species, including endangered wildlife, posing challenges for controlling disease in multispecies communities. CDV is typically associated with domestic dogs, but little is known about its maintenance and transmission in species-rich areas or about the potential role of domestic dog vaccination as a means of reducing disease threats to wildlife. We address these questions by analyzing a long-term serological dataset of CDV in lions and domestic dogs from Tanzania's Serengeti ecosystem. Using a Bayesian state-space model, we show that dynamics of CDV have changed considerably over the past three decades. Initially, peaks of CDV infection in dogs preceded those in lions, suggesting that spill-over from dogs was the main driver of infection in wildlife. However, despite dog-to-lion transmission dominating cross-species transmission models, infection peaks in lions became more frequent and asynchronous from those in dogs, suggesting that other wildlife species may play a role in a potentially complex maintenance community. Widespread mass vaccination of domestic dogs reduced the probability of infection in dogs and the size of outbreaks but did not prevent transmission to or peaks of infection in lions. This study demonstrates the complexity of CDV dynamics in natural ecosystems and the value of long-term, large-scale datasets for investigating transmission patterns and evaluating disease control strategies.

  1. Molecular dynamics simulations of the effect of waviness and agglomeration of CNTs on interface strength of thermoset nanocomposites.

    Science.gov (United States)

    Alian, A R; Meguid, S A

    2017-02-08

    Most existing molecular dynamics simulations in nanoreinforced composites assume carbon nanotubes (CNTs) to be straight and uniformly dispersed within thermoplastics. In reality, however, CNTs are typically curved, agglomerated and aggregated as a result of van der Waal interactions and electrostatic forces. In this paper, we account for both curvature and agglomeration of CNTs in extensive molecular dynamic (MD) simulations. The purpose of these simulations is to evaluate the influence of waviness and agglomeration of these curved and agglomerated CNTs on the interfacial strength of thermoset nanocomposite and upon their load transfer capability. Two aspects of the work were accordingly examined. In the first, realistic carbon nanotubes (CNTs) of the same length but varied curvatures were embedded in thermoset polymer composites and simulations of pull-out tests were conducted to evaluate the corresponding interfacial shear strength (ISS). In the second, the effect of the agglomerate size upon the ISS was determined using bundles of CNTs of different diameters. The results of our MD simulations revealed the following. The pull-out force of the curved CNTs is significantly higher than its straight counterpart and increases further with the increase in the waviness of the CNTs. This is attributed to the added pull-out energy dissipated in straightening the CNTs during the pull-out process. It also reveals that agglomeration of CNTs leads to a reduction in the ISS and poor load transferability, and that this reduction is governed by the size of the agglomerate. The simulation results were also used to develop a generalized relation for the ISS that takes into consideration the effect of waviness and agglomeration of CNTs of CNT-polymer composites.

  2. CTD² Dashboard: a searchable web interface to connect validated results from the Cancer Target Discovery and Development Network* | Office of Cancer Genomics

    Science.gov (United States)

    The Cancer Target Discovery and Development (CTD2) Network aims to use functional genomics to accelerate the translation of high-throughput and high-content genomic and small-molecule data towards use in precision oncology.

  3. Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

    Directory of Open Access Journals (Sweden)

    Alexander Lorz

    2017-08-01

    Full Text Available Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug’s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large

  4. Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

    Science.gov (United States)

    Lorz, Alexander; Botesteanu, Dana-Adriana; Levy, Doron

    2017-01-01

    Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug’s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/switch-off” increase in the average

  5. Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

    KAUST Repository

    Lorz, Alexander

    2017-08-30

    Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug\\'s effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/ switch-off” increase in the average

  6. Modeling Cancer Cell Growth Dynamics In vitro in Response to Antimitotic Drug Treatment

    KAUST Repository

    Lorz, Alexander; Botesteanu, Dana-Adriana; Levy, Doron

    2017-01-01

    Investigating the role of intrinsic cell heterogeneity emerging from variations in cell-cycle parameters and apoptosis is a crucial step toward better informing drug administration. Antimitotic agents, widely used in chemotherapy, target exclusively proliferative cells and commonly induce a prolonged mitotic arrest followed by cell death via apoptosis. In this paper, we developed a physiologically motivated mathematical framework for describing cancer cell growth dynamics that incorporates the intrinsic heterogeneity in the time individual cells spend in the cell-cycle and apoptosis process. More precisely, our model comprises two age-structured partial differential equations for the proliferative and apoptotic cell compartments and one ordinary differential equation for the quiescent compartment. To reflect the intrinsic cell heterogeneity that governs the growth dynamics, proliferative and apoptotic cells are structured in “age,” i.e., the amount of time remaining to be spent in each respective compartment. In our model, we considered an antimitotic drug whose effect on the cellular dynamics is to induce mitotic arrest, extending the average cell-cycle length. The prolonged mitotic arrest induced by the drug can trigger apoptosis if the time a cell will spend in the cell cycle is greater than the mitotic arrest threshold. We studied the drug's effect on the long-term cancer cell growth dynamics using different durations of prolonged mitotic arrest induced by the drug. Our numerical simulations suggest that at confluence and in the absence of the drug, quiescence is the long-term asymptotic behavior emerging from the cancer cell growth dynamics. This pattern is maintained in the presence of small increases in the average cell-cycle length. However, intermediate increases in cell-cycle length markedly decrease the total number of cells and can drive the cancer population to extinction. Intriguingly, a large “switch-on/ switch-off” increase in the average

  7. Investigation of the electron dynamics at the PTCDA/Ag(111)-interface; Untersuchung der Elektronendynamik an der PTCDA-Ag (111) - Grenzflaeche

    Energy Technology Data Exchange (ETDEWEB)

    Schwalb, Christian

    2008-12-17

    In this work the electron dynamics at the PTCDA/Ag(111) interface have been studied with time- and angleresolved Two-photon photoemission (2PPE) as well as time-resolved photoluminescence (PL). The first part of this work concentrates on the characterization of an unoccupied electronic state, that develops 0.6 eV above the Fermi level due to the adsorption of the PTCDA molecules, whereas the shockley surface state of the clean surface vanishes. The measurements clearly identify this state as an interface state that is located between the metal surface and the first layer of the molecules. Dispersion measurements yield an effective mass of this state of 0.39 m{sub e} at the Gamma-point and show backfolding at the zone boundaries of the rectangular PTCDA unit cell. Time-resolved measurements show a surprisingly short lifetime of t=54 fs, clearly indicating a strong coupling of the state with the metal. This behaviour can be explained by a shift of the shockley surface state. This for the clean Ag(111)-surface normally occupied state shifts above the Fermi level because of the highly polarizable PTCDA molecules. Calculations with a one dimensional model potential support this interpretation. Angleresolved lifetime measurements as a function of parallel momentum show a correlation of the decay dynamics of the interface state with the measured bandstructure. The observed drop of the lifetime for larger parallel momentum is significantly smaller as expected for the pure shockley state. This behaviour can be explained due to a hybridisation of the shockley state with the LUMO+1 of the first PTCDA monolayer for k parallel >>0. The second part of this work deals with the intramolecular excitation at the PTCDA/Ag(111) interface after excitation with laser pulses with 2.33 eV and 4.66 eV photon energy. Time-resolved photoluminescence measurements show a strong rise in the PL-lifetime as a function of PTCDA coverage, that can be explained by an increase in the crystallinity of

  8. Cancer treatment scheduling and dynamic heterogeneity in social dilemmas of tumour acidity and vasculature.

    Science.gov (United States)

    Kaznatcheev, Artem; Vander Velde, Robert; Scott, Jacob G; Basanta, David

    2017-03-14

    Tumours are diverse ecosystems with persistent heterogeneity in various cancer hallmarks like self-sufficiency of growth factor production for angiogenesis and reprogramming of energy metabolism for aerobic glycolysis. This heterogeneity has consequences for diagnosis, treatment and disease progression. We introduce the double goods game to study the dynamics of these traits using evolutionary game theory. We model glycolytic acid production as a public good for all tumour cells and oxygen from vascularisation via vascular endothelial growth factor production as a club good benefiting non-glycolytic tumour cells. This results in three viable phenotypic strategies: glycolytic, angiogenic and aerobic non-angiogenic. We classify the dynamics into three qualitatively distinct regimes: (1) fully glycolytic; (2) fully angiogenic; or (3) polyclonal in all three cell types. The third regime allows for dynamic heterogeneity even with linear goods, something that was not possible in prior public good models that considered glycolysis or growth factor production in isolation. The cyclic dynamics of the polyclonal regime stress the importance of timing for anti-glycolysis treatments like lonidamine. The existence of qualitatively different dynamic regimes highlights the order effects of treatments. In particular, we consider the potential of vascular normalisation as a neoadjuvant therapy before follow-up with interventions like buffer therapy.

  9. Gadolinium-enhanced dynamic magnetic resonance imaging with endorectal coil for local staging of rectal cancer

    International Nuclear Information System (INIS)

    Tamakawa, Mitsuharu; Kawaai, Yuriko; Shirase, Ryuji

    2010-01-01

    The aim of this study was to evaluate the accuracy of dynamic gadolinium (Gd)-enhanced magnetic resonance imaging (MRI) with endorectal coil for assessing tumor invasion based on simple classification criteria. A total of 58 patients with operable primary rectal cancer underwent preoperative MRI. An enhancement pattern in Gd-enhanced dynamic MRI with regard to tumor penetration was clarified. Retrospectively, two observers independently scored T2-weighted MRI and T2-weighted MRI combined with Gd-enhanced dynamic MRI for tumor penetration using the following criteria: With Gd-enhanced dynamic MRI, T1 tumors showed an early enhanced line around the tumor as rim enhancement; T2 tumors appeared as black lines or double layers, as the muscularis propria kept its integrity; T3 tumors showed partial discontinuity of the muscularis propria as a dotted line and a perforated area as an interrupted line. A confidence level scoring system was used, and receiver operating characteristic curves were generated. There were no significant differences at the T1 stage. There were significant differences for observer 1 (P=0.001 for observer 1) at the T2 stage. There were significant differences for both observers (P=0.001 for observer 1 and P=0.005 for observer 2) at the T3 stage. Our criteria for Gd-enhanced dynamic MRI were effective for T3 stage tumors. (author)

  10. Early circulating tumor DNA dynamics and clonal selection with palbociclib and fulvestrant for breast cancer.

    Science.gov (United States)

    O'Leary, Ben; Hrebien, Sarah; Morden, James P; Beaney, Matthew; Fribbens, Charlotte; Huang, Xin; Liu, Yuan; Bartlett, Cynthia Huang; Koehler, Maria; Cristofanilli, Massimo; Garcia-Murillas, Isaac; Bliss, Judith M; Turner, Nicholas C

    2018-03-01

    CDK4/6 inhibition substantially improves progression-free survival (PFS) for women with advanced estrogen receptor-positive breast cancer, although there are no predictive biomarkers. Early changes in circulating tumor DNA (ctDNA) level may provide early response prediction, but the impact of tumor heterogeneity is unknown. Here we use plasma samples from patients in the randomized phase III PALOMA-3 study of CDK4/6 inhibitor palbociclib and fulvestrant for women with advanced breast cancer and show that relative change in PIK3CA ctDNA level after 15 days treatment strongly predicts PFS on palbociclib and fulvestrant (hazard ratio 3.94, log-rank p = 0.0013). ESR1 mutations selected by prior hormone therapy are shown to be frequently sub clonal, with ESR1 ctDNA dynamics offering limited prediction of clinical outcome. These results suggest that early ctDNA dynamics may provide a robust biomarker for CDK4/6 inhibitors, with early ctDNA dynamics demonstrating divergent response of tumor sub clones to treatment.

  11. Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

    Science.gov (United States)

    Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

    2017-11-01

    An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperature-programmed desorption experiments.

  12. Dynamic conformations of nucleophosmin (NPM1 at a key monomer-monomer interface affect oligomer stability and interactions with granzyme B.

    Directory of Open Access Journals (Sweden)

    Wei D Duan-Porter

    Full Text Available Nucleophosmin (NPM1 is an abundant, nucleolar tumor antigen with important roles in cell proliferation and putative contributions to oncogenesis. Wild-type NPM1 forms pentameric oligomers through interactions at the amino-terminal core domain. A truncated form of NPM1 found in some hepatocellular carcinoma tissue formed an unusually stable oligomer and showed increased susceptibility to cleavage by granzyme B. Initiation of translation at the seventh methionine generated a protein (M7-NPM that shared all these properties. We used deuterium exchange mass spectrometry (DXMS to perform a detailed structural analysis of wild-type NPM1 and M7-NPM, and found dynamic conformational shifts or local "unfolding" at a specific monomer-monomer interface which included the β-hairpin "latch." We tested the importance of interactions at the β-hairpin "latch" by replacing a conserved tyrosine in the middle of the β-hairpin loop with glutamic acid, generating Y67E-NPM. Y67E-NPM did not form stable oligomers and further, prevented wild-type NPM1 oligomerization in a dominant-negative fashion, supporting the critical role of the β-hairpin "latch" in monomer-monomer interactions. Also, we show preferential cleavage by granzyme B at one of two available aspartates (either D161 or D122 in M7-NPM and Y67E-NPM, whereas wild-type NPM1 was cleaved at both sites. Thus, we observed a correlation between the propensity to form oligomers and granzyme B cleavage site selection in nucleophosmin proteins, suggesting that a small change at an important monomer-monomer interface can affect conformational shifts and impact protein-protein interactions.

  13. Relating the variation of secondary structure of gelatin at fish oil-water interface to adsorption kinetics, dynamic interfacial tension and emulsion stability.

    Science.gov (United States)

    Liu, Huihua; Wang, Bo; Barrow, Colin J; Adhikari, Benu

    2014-01-15

    The objectives of this study were to quantify the relationship between secondary structure of gelatin and its adsorption at the fish-oil/water interface and to quantify the implication of the adsorption on the dynamic interfacial tension (DST) and emulsion stability. The surface hydrophobicity of the gelatin solutions decreased when the pH increased from 4.0 to 6.0, while opposite tend was observed in the viscosity of the solution. The DST values decreased as the pH increased from 4.0 to 6.0, indicating that higher positive charges (measured trough zeta potential) in the gelatin solution tended to result in higher DST values. The adsorption kinetics of the gelatin solution was examined through the calculated diffusion coefficients (Deff). The addition of acid promoted the random coil and β-turn structures at the expense of α-helical structure. The addition of NaOH decreased the β-turn and increased the α-helix and random coil. The decrease in the random coil and triple helix structures in the gelatin solution resulted into increased Deff values. The highest diffusion coefficients, the highest emulsion stability and the lowest amount of random coil and triple helix structures were observed at pH=4.8. The lowest amount of random coil and triple helix structures in the interfacial protein layer correlated with the highest stability of the emulsion (highest ESI value). The lower amount of random coil and triple helix structures allowed higher coverage of the oil-water interface by relatively highly ordered secondary structure of gelatin. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Determination of the Dynamics of Healing at the Tissue-Implant Interface by Means of Microcomputed Tomography and Functional Apparent Moduli

    Science.gov (United States)

    Chang, Po-Chun; Seol, Yang-Jo; Goldstein, Steven A.; Giannobile, William V.

    2014-01-01

    Purpose It is currently a challenge to determine the biomechanical properties of the hard tissue–dental implant interface. Recent advances in intraoral imaging and tomographic methods, such as microcomputed tomography (micro-CT), provide three-dimensional details, offering significant potential to evaluate the bone-implant interface, but yield limited information regarding osseointegration because of physical scattering effects emanating from metallic implant surfaces. In the present study, it was hypothesized that functional apparent moduli (FAM), generated from functional incorporation of the peri-implant structure, would eliminate the radiographic artifact–affected layer and serve as a feasible means to evaluate the biomechanical dynamics of tissue-implant integration in vivo. Materials and Methods Cylindric titanium mini-implants were placed in osteotomies and osteotomies with defects in rodent maxillae. The layers affected by radiographic artifacts were identified, and the pattern of tissue-implant integration was evaluated from histology and micro-CT images over a 21-day observation period. Analyses of structural information, FAM, and the relationship between FAM and interfacial stiffness (IS) were done before and after eliminating artifacts. Results Physical artifacts were present within a zone of about 100 to 150 μm around the implant in both experimental defect situations (osteotomy alone and osteotomy + defect). All correlations were evaluated before and after eliminating the artifact-affected layers, most notably during the maturation period of osseointegration. A strong correlation existed between functional bone apparent modulus and IS within 300 μm at the osteotomy defects (r > 0.9) and functional composite tissue apparent modulus in the osteotomy defects (r > 0.75). Conclusion Micro-CT imaging and FAM were of value in measuring the temporal process of tissue-implant integration in vivo. This approach will be useful to complement imaging

  15. Dietary flavonoid fisetin binds to β-tubulin and disrupts microtubule dynamics in prostate cancer cells.

    Science.gov (United States)

    Mukhtar, Eiman; Adhami, Vaqar Mustafa; Sechi, Mario; Mukhtar, Hasan

    2015-10-28

    Microtubule targeting based therapies have revolutionized cancer treatment; however, resistance and side effects remain a major limitation. Therefore, novel strategies that can overcome these limitations are urgently needed. We made a novel discovery that fisetin, a hydroxyflavone, is a microtubule stabilizing agent. Fisetin binds to tubulin and stabilizes microtubules with binding characteristics far superior than paclitaxel. Surface plasmon resonance and computational docking studies suggested that fisetin binds to β-tubulin with superior affinity compared to paclitaxel. Fisetin treatment of human prostate cancer cells resulted in robust up-regulation of microtubule associated proteins (MAP)-2 and -4. In addition, fisetin treated cells were enriched in α-tubulin acetylation, an indication of stabilization of microtubules. Fisetin significantly inhibited PCa cell proliferation, migration, and invasion. Nudc, a protein associated with microtubule motor dynein/dynactin complex that regulates microtubule dynamics, was inhibited with fisetin treatment. Further, fisetin treatment of a P-glycoprotein overexpressing multidrug-resistant cancer cell line NCI/ADR-RES inhibited the viability and colony formation. Our results offer in vitro proof-of-concept for fisetin as a microtubule targeting agent. We suggest that fisetin could be developed as an adjuvant for treatment of prostate and other cancer types. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  16. Dynamic contrast-enhanced magnetic resonance imaging and pharmacokinetic models in prostate cancer

    International Nuclear Information System (INIS)

    Franiel, Tobias; Hamm, Bernd; Hricak, Hedvig

    2011-01-01

    Dynamic contrast-enhanced MRI enables noninvasive analysis of prostate vascularization as well as tumour angiogenesis and capillary permeability characteristics in prostate cancers. Pharmacokinetic models summarizing the complex information provided by signal intensity-time curves for a few quantitative pharmacokinetic parameters are increasingly being used in the routine clinical setting. This review consists of two parts. The first part discusses the advantages and disadvantages of the MR pulse sequences that can be used for performing DCE-MRI and also of the most widely used pharmacokinetic parameters and models and the parameters they describe. The second part outlines the range of current and potential future clinical applications of DCE-MRI and pharmacokinetic parametric maps in patients with prostate cancer, with reference to the current scientific literature on the topic. The potential clinical applications of DCE-MRI for prostate cancer include detection, localization, and staging, differentiation of recurrent cancer and estimation of the patient's prognosis, as well as monitoring of treatment response. (orig.)

  17. Phase-Transfer Energetics of Small-Molecule Alcohols Across the Water-Hexane Interface: Molecular Dynamics Simulation Using Charge Equilibration Models

    Science.gov (United States)

    Bauer, Brad A.; Zhong, Yang; Meninger, David J.; Davis, Joseph E.; Patel, Sandeep

    2010-01-01

    We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 g/cm3 and 0.6378±0.0001 g/cm3, demonstrate excellent agreement with experiment. Interfacial width and interfacial tension are consistent with previously reported values. The in-plane component of the dielectric permittivity (ε∥) for water is shown to decrease from 81.7±0.04 to unity, transitioning longitudinally from bulk water to bulk hexane. ε∥ for hexane reaches a maximum in the interface, but this term represents only a small contribution to the total dielectric constant (as expected for a non-polar species). Structurally, net orientations of the molecules arise in the interfacial region such that hexane lies slightly parallel to the interface and water reorients to maximize hydrogen bonding. Interfacial potentials due to contributions of the water and hexane are calculated to be -567.9±0.13mV and 198.7±0.01mV, respectively, giving rise to a total potential in agreement with the range of values reported from previous simulations of similar systems. Potentials of mean force (PMF) calculated for methanol, ethanol, and 1-propanol for the transfer from water to hexane indicate an interfacial free energy minimum, corresponding to the amphiphilic nature of the molecules. The magnitudes of transfer free energies were further characterized from the solvation free energies of alcohols in water and hexane using thermodynamic integration. This analysis shows that solvation free energies for alcohols in hexane are 0.2-0.3 kcal/mol too unfavorable, whereas solvation of alcohols in water is approximately 1 kcal/mol too favorable. For the pure hexane-water interfacial simulations, we observe a monotonic decrease of the water dipole moment to near-vacuum values. This suggests that the electrostatic component of the desolvation free energy is not as severe for polarizable models than

  18. Water Orientation at Ceramide/Water Interfaces Studied by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulation

    KAUST Repository

    Adhikari, Aniruddha; Re, Suyong; Nishima, Wataru; Ahmed, Mohammed; Nihonyanagi, Satoshi; Klauda, Jeffery B.; Sugita, Yuji; Tahara, Tahei

    2016-01-01

    Lipid/water interaction is essential for many biological processes. The water structure at the nonionic lipid interface remains little known, and there is no scope of a priori prediction of water orientation at nonionic interfaces, either. Here, we

  19. Analysis of dispersive interactions at polymer/TiAlN interfaces by means of dynamic force spectroscopy.

    Science.gov (United States)

    Wiesing, M; de Los Arcos, T; Gebhard, M; Devi, A; Grundmeier, G

    2017-12-20

    The structural and electronic origins of the interactions between polycarbonate and sputter deposited TiAlN were analysed using a combined electron and force spectroscopic approach. Interaction forces were measured by means of dynamic force spectroscopy and the surface polarizability was analysed by X-ray photoelectron valence band spectroscopy. It could be shown that the adhesive interactions between polycarbonate and TiAlN are governed by van der Waals forces. Different surface cleansing and oxidizing treatments were investigated and the effect of the surface chemistry on the force interactions was analysed. Intense surface oxidation resulted in a decreased adhesion force by a factor of two due to the formation of a 2 nm thick Ti 0.21 Al 0.45 O surface oxide layer. The origin of the residual adhesion forces caused by the mixed Ti 0.21 Al 0.45 O surface oxide was clarified by considering the non-retarded Hamaker coefficients as calculated by Lifshitz theory, based on optical data from Reflection Electron Energy Loss Spectroscopy. This disclosed increased dispersion forces of Ti 0.21 Al 0.45 O due to the presence of Ti(iv) ions and related Ti 3d band optical transitions.

  20. Photochemistry at Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Eisenthal, Kenneth B [Columbia Univ., New York, NY (United States)

    2015-02-24

    We have advanced our capabilities to investigate ultrafast excited state dynamics at a liquid interface using a pump to excite molecules to higher electronic states and then probe the subsequent time evolution of the interfacial molecules with femtosecond time delayed vibrational SFG.

  1. Assessing Tumor Response to Treatment in Patients with Lung Cancer Using Dynamic Contrast-Enhanced CT

    DEFF Research Database (Denmark)

    Strauch, Louise S; Eriksen, Rie Ø; Sandgaard, Michael

    2016-01-01

    Reviews and Meta-Analyses (PRISMA) guidelines. Only original research articles concerning treatment response in patients with lung cancer assessed with DCE-CT were included. To assess the validity of each study we implemented Quality Assessment of Diagnostic Accuracy Studies (QUADAS-2). The initial search......The aim of this study was to provide an overview of the literature available on dynamic contrast-enhanced computed tomography (DCE-CT) as a tool to evaluate treatment response in patients with lung cancer. This systematic review was compiled according to Preferred Reporting Items for Systematic...... yielded 651 publications, and 16 articles were included in this study. The articles were divided into groups of treatment. In studies where patients were treated with systemic chemotherapy with or without anti-angiogenic drugs, four out of the seven studies found a significant decrease in permeability...

  2. On some descriptive and predictive methods for the dynamics of cancer growth

    Directory of Open Access Journals (Sweden)

    Iulian T. Vlad

    2015-09-01

    Full Text Available Cancer is a widely spread disease that affects a large proportion of the human population, and many research teams are developing algorithms to help medics to understand this disease. In particular, tumor growth has been studied from different viewpoints and several mathematical models have been proposed. In this paper, we review a set of comprehensive and modern tools that are useful for prediction of cancer growth in space and time. We comment on three alternative approaches. We first consider spatio-temporal stochastic processes within a Bayesian framework to model spatial heterogeneity, temporal dependence and spatio-temporal interactions amongst the pixels, providing a general modeling framework for such dynamics. We then consider predictions based on geometric properties of plane curves and vectors, and propose two methods of geometric prediction. Finally we focus on functional data analysis to statistically compare tumor contour evolutions. We also analyze real data on brain tumor.

  3. Benzopyrene exposure disrupts DNA methylation and growth dynamics in breast cancer cells

    International Nuclear Information System (INIS)

    Sadikovic, Bekim; Rodenhiser, David I.

    2006-01-01

    Exposures to environmental carcinogens and unhealthy lifestyle choices increase the incidence of breast cancer. One such compound, benzo(a)pyrene (BaP), leads to covalent DNA modifications and the deregulation of gene expression. To date, these mechanisms of BaP-induced carcinogenesis are poorly understood, particularly in the case of breast cancer. We tested the effects of BaP exposure on cellular growth dynamics and DNA methylation in four breast cancer cell lines since disruptions in DNA methylation lead to deregulated gene expression and the loss of genomic integrity. We observed robust time- and concentration-dependent loss of proliferation, S phase and G2M accumulation and apoptosis in p53 positive MCF-7 and T47-D cells. We observed minimal responses in p53 negative HCC-1086 and MDA MB 231 cells. Furthermore, BaP increased p53 levels in both p53 positive cell lines, as well as p21 levels in MCF-7 cells, an effect that was prevented by the p53-specific inhibitor pifithrin-α. No changes in global levels of DNA methylation levels induced by BaP were detected by the methyl acceptor assay (MAA) in any cell line, however, methylation profiling by AIMS (amplification of intermethylated sites) analysis showed dynamic, sequence-specific hypo- and hypermethylation events in all cell lines. We also identified BaP-induced hypomethylation events at a number of genomic repeats. Our data confirm the p53-specific disruption of the cell cycle as well as the disruption of DNA methylation as a consequence of BaP treatment, thus reinforcing the link between environmental exposures, DNA methylation and breast cancer

  4. Organic interfaces

    NARCIS (Netherlands)

    Poelman, W.A.; Tempelman, E.

    2014-01-01

    This paper deals with the consequences for product designers resulting from the replacement of traditional interfaces by responsive materials. Part 1 presents a theoretical framework regarding a new paradigm for man-machine interfacing. Part 2 provides an analysis of the opportunities offered by new

  5. Interface Realisms

    DEFF Research Database (Denmark)

    Pold, Søren

    2005-01-01

    This article argues for seeing the interface as an important representational and aesthetic form with implications for postmodern culture and digital aesthetics. The interface emphasizes realism due in part to the desire for transparency in Human-Computer Interaction (HCI) and partly...

  6. Intercellular cancer collisions generate an ejected crystal comet tail effect with fractal interface embryoid body reassembly transformation

    Directory of Open Access Journals (Sweden)

    Díaz JA

    2011-05-01

    Full Text Available Jairo A Díaz, Mauricio F Murillo, Alvaro BarreroDepartment of Pathology, Hospital Departmental Villavicencio, Hospital Departmental Granada, Medicine School, University Cooperative of Colombia, Villavicencio, Meta, ColombiaAbstract: We have documented self-assembled geometric triangular chiral crystal complexes (GTCHC and a framework of collagen vascular invariant geometric attractors in cancer tissues. This article shows how this system evolves in time. These structures are incorporated together and evolve in different ways. When the geometric core is stable, and the tissue architecture collapses, fragmented components emerge, which reveal a hidden interior identifying how each molecule is reassembled into the original mold, using one common connection, ie, a fractal self-similarity that guided the system from the beginning. GTCHC complexes generate ejected crystal comet tail effects and produce strange helicity states that arise in the form of spin domain interactions. As the crystal growth vibration stage progresses, biofractal echo images converge in a master-built construction of embryoid bodies with enolase-selective immunopositivity in relation to clusters of triangular chiral cell organization. In our electro-optic collision model, we were able to predict and replicate all the characteristics of this complex geometry that connects a physical phenomenon with the signal patterns that generate biologic chaos. Intrinsically, fractal geometry makes spatial correction errors embrace the chaotic system in a way that permits new structures to emerge, and as a result, an ordered self-assembly of embryoid bodies with neural differentiation at the final stage of cancer development is a predictable process. We hope that further investigation of these structures will lead not only to a new way of thinking about physics and biology, but also to a rewarding area in cancer research.Keywords: embryoid bodies, cancer, electro-optic collision model

  7. Intercellular cancer collisions generate an ejected crystal comet tail effect with fractal interface embryoid body reassembly transformation

    International Nuclear Information System (INIS)

    Díaz, Jairo A; Murillo, Mauricio F; Barrero, Alvaro

    2011-01-01

    We have documented self-assembled geometric triangular chiral crystal complexes (GTCHC) and a framework of collagen vascular invariant geometric attractors in cancer tissues. This article shows how this system evolves in time. These structures are incorporated together and evolve in different ways. When the geometric core is stable, and the tissue architecture collapses, fragmented components emerge, which reveal a hidden interior identifying how each molecule is reassembled into the original mold, using one common connection, ie, a fractal self-similarity that guided the system from the beginning. GTCHC complexes generate ejected crystal comet tail effects and produce strange helicity states that arise in the form of spin domain interactions. As the crystal growth vibration stage progresses, biofractal echo images converge in a master-built construction of embryoid bodies with enolase-selective immunopositivity in relation to clusters of triangular chiral cell organization. In our electro-optic collision model, we were able to predict and replicate all the characteristics of this complex geometry that connects a physical phenomenon with the signal patterns that generate biologic chaos. Intrinsically, fractal geometry makes spatial correction errors embrace the chaotic system in a way that permits new structures to emerge, and as a result, an ordered self-assembly of embryoid bodies with neural differentiation at the final stage of cancer development is a predictable process. We hope that further investigation of these structures will lead not only to a new way of thinking about physics and biology, but also to a rewarding area in cancer research

  8. Differentiation of prostate cancer from benign prostate hypertrophy using dual-echo dynamic contrast MR imaging

    International Nuclear Information System (INIS)

    Muramoto, Satoshi; Uematsu, Hidemasa; Kimura, Hirohiko; Ishimori, Yoshiyuki; Sadato, Norihiro; Oyama, Nobuyuki; Matsuda, Tsuyoshi; Kawamura, Yasutaka; Yonekura, Yoshiharu; Okada, Kenichiro; Itoh, Harumi

    2002-01-01

    Objective: To investigate the usefulness of dynamic contrast magnetic resonance (MR) imaging in the differentiation of prostate cancer (PC) from benign prostate hypertrophy (BPH). Materials and methods: Eleven PC patients and 13 BPH patients were entered into the analysis. The mean gradient (MG) was calculated from the T2* term-eliminated time-signal intensity curve obtained from dynamic contrast MR data, and the MG of PC and that of BPH were compared. Results: The MG of PC was significantly higher than that of BPH. When the threshold value was set to 1.88% per s for discriminating PC from BPH, the sensitivity, specificity, and accuracy were 100, 85, and 92%, respectively. Conclusion: The MG, which is derived from the T2* term-eliminated time-signal intensity curve, may be a useful index for differentiating PC from BPH

  9. Soil water stable isotopes reveal evaporation dynamics at the soil–plant–atmosphere interface of the critical zone

    Directory of Open Access Journals (Sweden)

    M. Sprenger

    2017-07-01

    Full Text Available Understanding the influence of vegetation on water storage and flux in the upper soil is crucial in assessing the consequences of climate and land use change. We sampled the upper 20 cm of podzolic soils at 5 cm intervals in four sites differing in their vegetation (Scots Pine (Pinus sylvestris and heather (Calluna sp. and Erica Sp and aspect. The sites were located within the Bruntland Burn long-term experimental catchment in the Scottish Highlands, a low energy, wet environment. Sampling took place on 11 occasions between September 2015 and September 2016 to capture seasonal variability in isotope dynamics. The pore waters of soil samples were analyzed for their isotopic composition (δ2H and δ18O with the direct-equilibration method. Our results show that the soil waters in the top soil are, despite the low potential evaporation rates in such northern latitudes, kinetically fractionated compared to the precipitation input throughout the year. This fractionation signal decreases within the upper 15 cm resulting in the top 5 cm being isotopically differentiated to the soil at 15–20 cm soil depth. There are significant differences in the fractionation signal between soils beneath heather and soils beneath Scots pine, with the latter being more pronounced. But again, this difference diminishes within the upper 15 cm of soil. The enrichment in heavy isotopes in the topsoil follows a seasonal hysteresis pattern, indicating a lag time between the fractionation signal in the soil and the increase/decrease of soil evaporation in spring/autumn. Based on the kinetic enrichment of the soil water isotopes, we estimated the soil evaporation losses to be about 5 and 10 % of the infiltrating water for soils beneath heather and Scots pine, respectively. The high sampling frequency in time (monthly and depth (5 cm intervals revealed high temporal and spatial variability of the isotopic composition of soil waters, which can be critical

  10. Mammography combined with breast dynamic contrast-enhanced-magnetic resonance imaging for the diagnosis of early breast cancer

    Institute of Scientific and Technical Information of China (English)

    Yakun He; Guohui Xu; Jin Ren; Bin Feng; Xiaolei Dong; Hao Lu; Changjiu He

    2016-01-01

    Objective The aim of this study was to investigate the application of mammography combined with breast dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) for the diagnosis of early breast cancer. Methods Mammography and DCE-MRI were performed for 120 patients with breast cancer (malignant, 102; benign; 18). Results The sensitivity of mammography for early diagnosis of breast cancer was 66.67%, specificity was 77.78%, and accuracy was 68.33%. The sensitivity of MRI for early diagnosis of breast cancer was 94.12%, specificity was 88.89%, and accuracy was 93.33%. However, the sensitivity of mammography combined with DCE-MRI volume imaging with enhanced water signal (VIEWS) scanning for early diagnosis of breast cancer was 97.06%, specificity was 94.44%, and accuracy was 96.67%. Conclusion Mammography combined with DCE-MRI increased the sensitivity, specificity, and accuracy of diagnosing early breast cancer.

  11. Modeling soft interface dominated systems

    NARCIS (Netherlands)

    Lamorgese, A.; Mauri, R.; Sagis, L.M.C.

    2017-01-01

    The two main continuum frameworks used for modeling the dynamics of soft multiphase systems are the Gibbs dividing surface model, and the diffuse interface model. In the former the interface is modeled as a two dimensional surface, and excess properties such as a surface density, or surface energy

  12. Quantitative graphical analysis of simultaneous dynamic PET/MRI for assessment of prostate cancer.

    Science.gov (United States)

    Rosenkrantz, Andrew B; Koesters, Thomas; Vahle, Anne-Kristin; Friedman, Kent; Bartlett, Rachel M; Taneja, Samir S; Ding, Yu-Shin; Logan, Jean

    2015-04-01

    Dynamic FDG imaging for prostate cancer characterization is limited by generally small size and low uptake in prostate tumors. Our aim in this pilot study was to explore feasibility of simultaneous PET/MRI to guide localization of prostate lesions for dynamic FDG analysis using a graphical approach. Three patients with biopsy-proven prostate cancer underwent simultaneous FDG PET/MRI, incorporating dynamic prostate imaging. Histology and multiparametric MRI findings were used to localize tumors, which in turn guided identification of tumors on FDG images. Regions of interest were manually placed on tumor and benign prostate tissue. Blood activity was extracted from a region of interest placed on the femoral artery on PET images. FDG data were analyzed by graphical analysis using the influx constant Ki (Patlak analysis) when FDG binding seemed irreversible and distribution volume VT (reversible graphical analysis) when FDG binding seemed reversible given the presence of washout. Given inherent coregistration, simultaneous acquisition facilitated use of MRI data to localize small lesions on PET and subsequent graphical analysis in all cases. In 2 cases with irreversible binding, tumor had higher Ki than benign using Patlak analysis (0.023 vs 0.006 and 0.019 vs 0.008 mL/cm3 per minute). In 1 case appearing reversible, tumor had higher VT than benign using reversible graphical analysis (0.68 vs 0.52 mL/cm3). Simultaneous PET/MRI allows localization of small prostate tumors for dynamic PET analysis. By taking advantage of inclusion of the femoral arteries in the FOV, we applied advanced PET data analysis methods beyond conventional static measures and without blood sampling.

  13. Charge-carrier dynamics in polycrystalline thin-film CuIn{sub 1−x}Ga{sub x}Se{sub 2} photovoltaic devices after pulsed laser excitation: Interface and space-charge region analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kuciauskas, Darius; Li, Jian V.; Kanevce, Ana; Guthrey, Harvey; Contreras, Miguel; Pankow, Joel; Dippo, Pat; Ramanathan, Kannan [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401-3305 (United States)

    2015-05-14

    We used time-resolved photoluminescence (TRPL) spectroscopy to analyze time-domain and spectral-domain charge-carrier dynamics in CuIn{sub 1−x}Ga{sub x}Se{sub 2} (CIGS) photovoltaic (PV) devices. This new approach allowed detailed characterization for the CIGS/CdS buffer interface and for the space-charge region. We find that dynamics at the interface is dominated by diffusion, where the diffusion rate is several times greater than the thermionic emission or interface recombination rate. In the space-charge region, the electric field of the pn junction has the largest effect on the carrier dynamics. Based on the minority-carrier (electron) drift-rate dependence on the electric field strength, we estimated drift mobility in compensated CuIn{sub 1−x}Ga{sub x}Se{sub 2} (with x ≈ 0.3) as 22 ± 2 cm{sup 2}(Vs){sup −1}. Analysis developed in this study could be applied to evaluate interface and junction properties of PV and other electronic devices. For CIGS PV devices, TRPL spectroscopy could contribute to understanding effects due to absorber compositional grading, which is one of the focus areas in developing record-efficiency CIGS solar cells.

  14. Parietal pleural invasion/adhesion of subpleural lung cancer: Quantitative 4-dimensional CT analysis using dynamic-ventilatory scanning

    Energy Technology Data Exchange (ETDEWEB)

    Sakuma, Kotaro, E-mail: ksakuma@ohara-hp.or.jp [Department of Radiology, Ohara General Hospital, 6-11 Omachi, Fukushima City, Fukushima 960-8611 (Japan); Department of Radiology and Nuclear Medicine, Fukushima Medical University, 1 Hikariga-oka, Fukushima City, Fukushima 960-1295 (Japan); Yamashiro, Tsuneo, E-mail: clatsune@yahoo.co.jp [Department of Radiology, University of the Ryukyus, 207 Uehara, Nishihara, Okinawa 903-0215 (Japan); Moriya, Hiroshi, E-mail: hrshmoriya@gmail.com [Department of Radiology, Ohara General Hospital, 6-11 Omachi, Fukushima City, Fukushima 960-8611 (Japan); Murayama, Sadayuki, E-mail: sadayuki@med.u-ryukyu.ac.jp [Department of Radiology, University of the Ryukyus, 207 Uehara, Nishihara, Okinawa 903-0215 (Japan); Ito, Hiroshi, E-mail: h-ito@fmu.ac.jp [Department of Radiology and Nuclear Medicine, Fukushima Medical University, 1 Hikariga-oka, Fukushima City, Fukushima 960-1295 (Japan)

    2017-02-15

    Highlights: • 4DCT can be used for assessment of pleural invasion/adhesion by lung cancer. • Quantitative 4DCT indices of lung cancer and adjacent structures are described. • An automatic analysis of pleural invasion/adhesion would be developed in the future. - Abstract: Purpose: Using 4-dimensional dynamic-ventilatory scanning by a 320-row computed tomography (CT) scanner, we performed a quantitative assessment of parietal pleural invasion and adhesion by peripheral (subpleural) lung cancers. Methods: Sixteen patients with subpleural lung cancer underwent dynamic-ventilation CT during free breathing. Neither parietal pleural invasion nor adhesion was subsequently confirmed by surgery in 10 patients, whereas the other 6 patients were judged to have parietal pleural invasion or adhesion. Using research software, we tracked the movements of the cancer and of an adjacent structure such as the rib or aorta, and converted the data to 3-dimensional loci. The following quantitative indices were compared by the Mann-Whitney test: cross-correlation coefficient between time curves for the distances moved from the inspiratory frame by the cancer and the adjacent structure, the ratio of the total movement distances (cancer/adjacent structure), and the cosine similarities between the inspiratory and expiratory vectors (from the cancer to the adjacent structure) and between vectors of the cancer and of the adjacent structure (from inspiratory to expiratory frames). Results: Generally, the movements of the loci of the lung cancer and the adjacent structure were similar in patients with parietal pleural invasion/adhesion, while they were independent in patients without. There were significant differences in all the parameters between the two patient groups (cross-correlation coefficient and the movement distance ratio, P < 0.01; cosine similarities, P < 0.05). Conclusion: These observations suggest that quantitative indices by dynamic-ventilation CT can be utilized as a

  15. Interface between breast cancer cells and the tumor microenvironment using platelet-rich plasma to promote tumor angiogenesis - influence of platelets and fibrin bundles on the behavior of breast tumor cells.

    Science.gov (United States)

    Andrade, Sheila Siqueira; Sumikawa, Joana Tomomi; Castro, Eloísa Dognani; Batista, Fabricio Pereira; Paredes-Gamero, Edgar; Oliveira, Lilian Carolina; Guerra, Izabel Monastério; Peres, Giovani Bravin; Cavalheiro, Renan Pelluzzi; Juliano, Luiz; Nazário, Afonso Pinto; Facina, Gil; Tsai, Siu Mui; Oliva, Maria Luiza Vilela; Girão, Manoel João Batista Castello

    2017-03-07

    Cancer progression is associated with an evolving tissue interface of direct epithelial-tumor microenvironment interactions. In biopsies of human breast tumors, extensive alterations in molecular pathways are correlated with cancer staging on both sides of the tumor-stroma interface. These interactions provide a pivotal paracrine signaling to induce malignant phenotype transition, the epithelial-mesenchymal transition (EMT). We explored how the direct contact between platelets-fibrin bundles primes metastasis using platelet-rich plasma (PRP) as a source of growth factors and mimics the provisional fibrin matrix between actively growing breast cancer cells and the tumor stroma. We have demonstrated PRP functions, modulating cell proliferation that is tumor-subtype and cancer cell-type-specific. Epithelial and stromal primary cells were prepared from breast cancer biopsies from 21 women with different cancer subtypes. Cells supplemented with PRP were immunoblotted with anti-phospho and total Src-Tyr-416, FAK-Try-925, E-cadherin, N-cadherin, TGF-β, Smad2, and Snail monoclonal antibodies. Breast tumor cells from luminal B and HER2 subtypes showed the most malignant profiles and the expression of thrombin and other classes of proteases at levels that were detectable through FRET peptide libraries. The angiogenesis process was investigated in the interface obtained between platelet-fibrin-breast tumor cells co-cultured with HUVEC cells. Luminal B and HER2 cells showed robust endothelial cell capillary-like tubes ex vivo. The studied interface contributes to the attachment of endothelial cells, provides a source of growth factors, and is a solid substrate. Thus, replacement of FBS supplementation with PRP supplementation represents an efficient and simple approach for mimicking the real multifactorial tumor microenvironment.

  16. Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

    Science.gov (United States)

    Spezia, Riccardo; Martínez-Nuñez, Emilio; Vazquez, Saulo; Hase, William L

    2017-04-28

    In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces 'on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).

  17. Utilizing multichannel electrical resistivity methods to examine the dynamics of the fresh water–seawater interface in two Hawaiian groundwater systems

    Science.gov (United States)

    Dimova, Natasha T.; Swarzenski, Peter W.; Dulaiova, Henrieta; Glenn, Craig R.

    2012-01-01

    Multichannel electrical resistivity (ER) measurements were conducted at two contrasting coastal sites in Hawaii to obtain new information on the spatial scales and dynamics of the fresh water–seawater interface and rates of coastal groundwater exchange. At Kiholo Bay (located on the dry, Kona side of the Big Island) and at a site in Maunalua Bay (Oahu), there is an evidence for abundant submarine groundwater discharge (SGD). However, the hydrologic and geologic controls on coastal groundwater discharge are likely to be different at these two sites. While at Kiholo Bay SGD is predominantly through lava tubes, at the Maunalua Bay site exchange occurs mostly through nearshore submarine springs. In order to calculate SGD fluxes, it is important to understand the spatial and temporal scales of coastal groundwater exchange. From ER time series data, subsurface salinity distributions were calculated using site-specific formation factors. A salinity mass balance box model was then used to calculate rates of point source (i.e., spatially discreet) and total fresh water discharge. From these data, mean SGD rates were calculated for Kiholo Bay (∼9,200 m3/d) and for the Maunalua Bay site (∼5,900 m3/d). While such results are on the same order of magnitude to geochemical tracer-derived SGD rates, the ER SGD rates provide enhanced details of coastal groundwater exchange that can enable a more cohesive whole watershed perspective.

  18. Microprocessor interfacing

    CERN Document Server

    Vears, R E

    2014-01-01

    Microprocessor Interfacing provides the coverage of the Business and Technician Education Council level NIII unit in Microprocessor Interfacing (syllabus U86/335). Composed of seven chapters, the book explains the foundation in microprocessor interfacing techniques in hardware and software that can be used for problem identification and solving. The book focuses on the 6502, Z80, and 6800/02 microprocessor families. The technique starts with signal conditioning, filtering, and cleaning before the signal can be processed. The signal conversion, from analog to digital or vice versa, is expl

  19. Differentiation of recurrent breast cancer from radiation fibrosis with dynamic gadolinium-enhanced MR imaging

    International Nuclear Information System (INIS)

    Dao, T.H.; Campana, F.; Fourquet, A.; Rahmouni, A.

    1991-01-01

    This paper assesses the ability of dynamic gadolinium-enhanced MR imaging to differentiate radiation fibrosis from tumor recurrence of breast cancer after conservative treatment. Twenty-five women with previous breast cancer treated with radiation therapy underwent MR imaging examination. Tumor recurrence was suspected on palpation of masses (18 cases) or at mammography (7 cases). The MR imaging protocol was performed on a 0.5-T imager with a breast coil and included T1 and T2 spin-echo, short To inversion recovery (STIR), and dynamic gadolinium-enhanced T1-weighted sequenced to evaluate the hemokinetics of the lesion. Ratios of signal intensity of suspected lesions to that of fat, surrounding breast gland, and background noise were calculated. Percutaneous biopsies were performed in all cases after MR imaging. Curves of signal-to-noise ratio of recurrences (5 cases) showed an early enhancement within the first minutes after injection, although localized fibrosis (20 cases) was not significantly enhanced. T2 and STIR sequences were not contributive in differentiating fibrosis from tumor recurrence

  20. Multimodal breast cancer imaging using coregistered dynamic diffuse optical tomography and digital breast tomosynthesis

    Science.gov (United States)

    Zimmermann, Bernhard B.; Deng, Bin; Singh, Bhawana; Martino, Mark; Selb, Juliette; Fang, Qianqian; Sajjadi, Amir Y.; Cormier, Jayne; Moore, Richard H.; Kopans, Daniel B.; Boas, David A.; Saksena, Mansi A.; Carp, Stefan A.

    2017-04-01

    Diffuse optical tomography (DOT) is emerging as a noninvasive functional imaging method for breast cancer diagnosis and neoadjuvant chemotherapy monitoring. In particular, the multimodal approach of combining DOT with x-ray digital breast tomosynthesis (DBT) is especially synergistic as DBT prior information can be used to enhance the DOT reconstruction. DOT, in turn, provides a functional information overlay onto the mammographic images, increasing sensitivity and specificity to cancer pathology. We describe a dynamic DOT apparatus designed for tight integration with commercial DBT scanners and providing a fast (up to 1 Hz) image acquisition rate to enable tracking hemodynamic changes induced by the mammographic breast compression. The system integrates 96 continuous-wave and 24 frequency-domain source locations as well as 32 continuous wave and 20 frequency-domain detection locations into low-profile plastic plates that can easily mate to the DBT compression paddle and x-ray detector cover, respectively. We demonstrate system performance using static and dynamic tissue-like phantoms as well as in vivo images acquired from the pool of patients recalled for breast biopsies at the Massachusetts General Hospital Breast Imaging Division.

  1. Integration of Pathway Knowledge and Dynamic Bayesian Networks for the Prediction of Oral Cancer Recurrence.

    Science.gov (United States)

    Kourou, Konstantina; Papaloukas, Costas; Fotiadis, Dimitrios I

    2017-03-01

    Oral squamous cell carcinoma has been characterized as a complex disease which involves dynamic genomic changes at the molecular level. These changes indicate the worth to explore the interactions of the molecules and especially of differentially expressed genes that contribute to cancer progression. Moreover, based on this knowledge the identification of differentially expressed genes and related molecular pathways is of great importance. In the present study, we exploit differentially expressed genes in order to further perform pathway enrichment analysis. According to our results we found significant pathways in which the disease associated genes have been identified as strongly enriched. Furthermore, based on the results of the pathway enrichment analysis we propose a methodology for predicting oral cancer recurrence using dynamic Bayesian networks. The methodology takes into consideration time series gene expression data in order to predict a disease recurrence. Subsequently, we are able to conjecture about the causal interactions between genes in consecutive time intervals. Concerning the performance of the predictive models, the overall accuracy of the algorithm is 81.8% and the area under the ROC curve 89.2% regarding the knowledge from the overrepresented pre-NOTCH Expression and processing pathway.

  2. Modeling qRT-PCR dynamics with application to cancer biomarker quantification.

    Science.gov (United States)

    Chervoneva, Inna; Freydin, Boris; Hyslop, Terry; Waldman, Scott A

    2017-01-01

    Quantitative reverse transcription polymerase chain reaction (qRT-PCR) is widely used for molecular diagnostics and evaluating prognosis in cancer. The utility of mRNA expression biomarkers relies heavily on the accuracy and precision of quantification, which is still challenging for low abundance transcripts. The critical step for quantification is accurate estimation of efficiency needed for computing a relative qRT-PCR expression. We propose a new approach to estimating qRT-PCR efficiency based on modeling dynamics of polymerase chain reaction amplification. In contrast, only models for fluorescence intensity as a function of polymerase chain reaction cycle have been used so far for quantification. The dynamics of qRT-PCR efficiency is modeled using an ordinary differential equation model, and the fitted ordinary differential equation model is used to obtain effective polymerase chain reaction efficiency estimates needed for efficiency-adjusted quantification. The proposed new qRT-PCR efficiency estimates were used to quantify GUCY2C (Guanylate Cyclase 2C) mRNA expression in the blood of colorectal cancer patients. Time to recurrence and GUCY2C expression ratios were analyzed in a joint model for survival and longitudinal outcomes. The joint model with GUCY2C quantified using the proposed polymerase chain reaction efficiency estimates provided clinically meaningful results for association between time to recurrence and longitudinal trends in GUCY2C expression.

  3. Dynamic intensity-modulated non-coplanar arc radiotherapy (INCA) for head and neck cancer

    International Nuclear Information System (INIS)

    Krayenbuehl, Jerome; Davis, J. Bernard; Ciernik, I. Frank

    2006-01-01

    Background and purpose: To define the potential advantages of intensity-modulated radiotherapy (IMRT) applied using a non-coplanar dynamic arc technique for the treatment of head and neck cancer. Materials and methods: External beam radiotherapy (EBRT) was planned in ten patients with head and neck cancer using coplanar IMRT and non-coplanar arc techniques, termed intensity modulated non-coplanar arc EBRT (INCA). Planning target volumes (PTV1) of first order covered the gross tumor volume and surrounding clinical target volume treated with 68-70 Gy, whereas PTV2 covered the elective lymph nodes with 54-55 Gy using a simultaneous internal boost. Treatment plan comparison between IMRT and INCA was carried out using dose-volume histogram and 'equivalent uniform dose' (EUD). Results: INCA resulted in better dose coverage and homogeneity of the PTV1, PTV2, and reduced dose delivered to most of the organs at risk (OAR). For the parotid glands, a reduction of the mean dose of 2.9 (±2.0) Gy was observed (p 0.002), the mean dose to the larynx was reduced by 6.9 (±2.9) Gy (p 0.003), the oral mucosa by 2.4 (±1.1) Gy (p < 0.001), and the maximal dose to the spinal cord by 3.2 (±1.7) Gy (p = 0.004). The mean dose to the brain was increased by 3.0 (±1.4) Gy (p = 0.002) and the mean lung dose increased by 0.2 (±0.4) Gy (p = 0.87). The EUD suggested better avoidance of the OAR, except for the lung, and better coverage and dose uniformity were achieved with INCA compared to IMRT. Conclusion: Dose delivery accuracy with IMRT using a non-coplanar dynamic arc beam geometry potentially improves treatment of head and neck cancer

  4. Interface Anywhere

    Data.gov (United States)

    National Aeronautics and Space Administration — Current paradigms for crew interfaces to the systems that require control are constrained by decades old technologies which require the crew to be physically near an...

  5. Global genetic response in a cancer cell: self-organized coherent expression dynamics.

    Directory of Open Access Journals (Sweden)

    Masa Tsuchiya

    Full Text Available Understanding the basic mechanism of the spatio-temporal self-control of genome-wide gene expression engaged with the complex epigenetic molecular assembly is one of major challenges in current biological science. In this study, the genome-wide dynamical profile of gene expression was analyzed for MCF-7 breast cancer cells induced by two distinct ErbB receptor ligands: epidermal growth factor (EGF and heregulin (HRG, which drive cell proliferation and differentiation, respectively. We focused our attention to elucidate how global genetic responses emerge and to decipher what is an underlying principle for dynamic self-control of genome-wide gene expression. The whole mRNA expression was classified into about a hundred groups according to the root mean square fluctuation (rmsf. These expression groups showed characteristic time-dependent correlations, indicating the existence of collective behaviors on the ensemble of genes with respect to mRNA expression and also to temporal changes in expression. All-or-none responses were observed for HRG and EGF (biphasic statistics at around 10-20 min. The emergence of time-dependent collective behaviors of expression occurred through bifurcation of a coherent expression state (CES. In the ensemble of mRNA expression, the self-organized CESs reveals distinct characteristic expression domains for biphasic statistics, which exhibits notably the presence of criticality in the expression profile as a route for genomic transition. In time-dependent changes in the expression domains, the dynamics of CES reveals that the temporal development of the characteristic domains is characterized as autonomous bistable switch, which exhibits dynamic criticality (the temporal development of criticality in the genome-wide coherent expression dynamics. It is expected that elucidation of the biophysical origin for such critical behavior sheds light on the underlying mechanism of the control of whole genome.

  6. Quantifying the Dynamics of Field Cancerization in Tobacco-Related Head and Neck Cancer: A Multiscale Modeling Approach.

    Science.gov (United States)

    Ryser, Marc D; Lee, Walter T; Ready, Neal E; Leder, Kevin Z; Foo, Jasmine

    2016-12-15

    High rates of local recurrence in tobacco-related head and neck squamous cell carcinoma (HNSCC) are commonly attributed to unresected fields of precancerous tissue. Because they are not easily detectable at the time of surgery without additional biopsies, there is a need for noninvasive methods to predict the extent and dynamics of these fields. Here, we developed a spatial stochastic model of tobacco-related HNSCC at the tissue level and calibrated the model using a Bayesian framework and population-level incidence data from the Surveillance, Epidemiology, and End Results (SEER) registry. Probabilistic model analyses were performed to predict the field geometry at time of diagnosis, and model predictions of age-specific recurrence risks were tested against outcome data from SEER. The calibrated models predicted a strong dependence of the local field size on age at diagnosis, with a doubling of the expected field diameter between ages at diagnosis of 50 and 90 years, respectively. Similarly, the probability of harboring multiple, clonally unrelated fields at the time of diagnosis was found to increase substantially with patient age. On the basis of these findings, we hypothesized a higher recurrence risk in older than in younger patients when treated by surgery alone; we successfully tested this hypothesis using age-stratified outcome data. Further clinical studies are needed to validate the model predictions in a patient-specific setting. This work highlights the importance of spatial structure in models of epithelial carcinogenesis and suggests that patient age at diagnosis may be a critical predictor of the size and multiplicity of precancerous lesions. Cancer Res; 76(24); 7078-88. ©2016 AACR. ©2016 American Association for Cancer Research.

  7. Dynamic volume perfusion CT in patients with lung cancer: Baseline perfusion characteristics of different histological subtypes

    International Nuclear Information System (INIS)

    Shi, Jingyun; Schmid-Bindert, Gerald; Fink, Christian; Sudarski, Sonja; Apfaltrer, Paul; Pilz, Lothar R.; Liu, Bo; Haberland, Ulrike; Klotz, Ernst

    2013-01-01

    Objective: To evaluate dynamic volume perfusion CT (dVPCT) tumor baseline characteristics of three different subtypes of lung cancer in untreated patients. Materials and methods: 173 consecutive patients (131 men, 42 women; mean age 61 ± 10 years) with newly diagnosed lung cancer underwent dVPCT prior to biopsy. Tumor permeability, blood flow (BF), blood volume (BV) and mean transit time (MTT) were quantitatively assessed as well as tumor diameter and volume. Tumor subtypes were histologically determined and compared concerning their dVPCT results. dVPCT results were correlated to tumor diameter and volume. Results: Histology revealed adenocarcinoma in 88, squamous cell carcinoma in 54 and small cell lung cancer (SCLC) in 31 patients. Tumor permeability was significantly differing between adenocarcinoma, squamous cell carcinoma and SCLC (all p < 0.05). Tumor BF and BV were higher in adenocarcinomathan in SCLC (p = 0.001 and p = 0.0002 respectively). BV was also higher in squamous cell carcinoma compared to SCLC (p = 0.01). MTT was not differing between tumor subtypes. Regarding all tumors, tumor diameter did not correlate with any of the dVPCT parameters, whereas tumor volume was negatively associated with permeability, BF and BV (r = −0.22, −0.24, −0.24, all p < 0.05). In squamous cell carcinoma, tumor diameter und volume correlated with BV (r = 0.53 and r = −0.40, all p < 0.05). In SCLC, tumor diameter und volume correlated with MTT (r = 0.46 and r = 0.39, all p < 0.05). In adenocarcinoma, no association between morphological and functional tumor characteristics was observed. Conclusions: dVPCT parameters are only partially related to tumor diameter and volume and are significantly differing between lung cancer subtypes

  8. A qualitative analysis of changes in relationship dynamics and roles between people with cancer and their primary informal carer.

    Science.gov (United States)

    Ussher, Jane M; Tim Wong, W K; Perz, Janette

    2011-11-01

    It is widely accepted that cancer is an intersubjective experience that impacts upon the psychological well-being of people with cancer and informal carers, as well as on couple relationships. This qualitative study examined the nature and consequences of cancer on the relationship between informal carers and the person with cancer, from the perspective of Australian cancer carers. Sixty-two carers (42 women and 20 men), across a range of cancer types, stages and relationship dyads took part in semi-structured interviews. Participants reported that cancer had precipitated a change in roles and in the dynamics of the relationship, including having to take on quasi-medical tasks and decisions, neglecting self and other relationships, changes to the emotions or personality of the person with cancer, changed patterns of communication, and changes to sexuality and intimacy. The impact of the changed relationship included sadness, anger and frustration, as well as feelings of love and being closer together, resulting in relationship enhancement. Women were more likely to report changes in the person with cancer and to mourn the previous relationship, while more men reported relationship enhancement.

  9. Reusability of coded data in the primary care electronic medical record: A dynamic cohort study concerning cancer diagnoses.

    Science.gov (United States)

    Sollie, Annet; Sijmons, Rolf H; Helsper, Charles; Numans, Mattijs E

    2017-03-01

    To assess quality and reusability of coded cancer diagnoses in routine primary care data. To identify factors that influence data quality and areas for improvement. A dynamic cohort study in a Dutch network database containing 250,000 anonymized electronic medical records (EMRs) from 52 general practices was performed. Coded data from 2000 to 2011 for the three most common cancer types (breast, colon and prostate cancer) was compared to the Netherlands Cancer Registry. Data quality is expressed in Standard Incidence Ratios (SIRs): the ratio between the number of coded cases observed in the primary care network database and the expected number of cases based on the Netherlands Cancer Registry. Ratios were multiplied by 100% for readability. The overall SIR was 91.5% (95%CI 88.5-94.5) and showed improvement over the years. SIRs differ between cancer types: from 71.5% for colon cancer in males to 103.9% for breast cancer. There are differences in data quality (SIRs 76.2% - 99.7%) depending on the EMR system used, with SIRs up to 232.9% for breast cancer. Frequently observed errors in routine healthcare data can be classified as: lack of integrity checks, inaccurate use and/or lack of codes, and lack of EMR system functionality. Re-users of coded routine primary care Electronic Medical Record data should be aware that 30% of cancer cases can be missed. Up to 130% of cancer cases found in the EMR data can be false-positive. The type of EMR system and the type of cancer influence the quality of coded diagnosis registry. While data quality can be improved (e.g. through improving system design and by training EMR system users), re-use should only be taken care of by appropriately trained experts. Copyright © 2016. Published by Elsevier B.V.

  10. Effects of Interfaces on Dynamics in Micro-Fluidic Devices: Slip-Boundaries’ Impact on Rotation Characteristics of Polar Liquid Film Motors

    Science.gov (United States)

    Jiang, Su-Rong; Liu, Zhong-Qiang; Amos Yinnon, Tamar; Kong, Xiang-Mu

    2017-05-01

    A new approach for exploring effects of interfaces on polar liquids is presented. Their impact on the polar liquid film motor (PLFM) - a novel micro-fluidic device - is studied. We account for the interface’s impact by modeling slip boundary effects on the PLFM’s electro-hydro-dynamical rotations. Our analytical results show as k={l}s/R increases (with {l}s denoting the slip length resulting from the interface’s impact on the film’s properties, k > -1 and R denoting the film’s radius): (a) PLFMs subsequently exhibit rotation characteristics under “negative-”, “no-”, “partial-” and “perfect-” slip boundary conditions; (b) The maximum value of the linear velocity of the steady rotating film increases linearly and its location approaches the film’s border; (c) The decay of the angular velocities’ dependency on the distance from the center of the film slows down, resulting in a macroscopic flow near the boundary. With our calculated rotation speed distributions consistent with the existing experimental ones, research aiming at fitting computed to measured distributions promises identifying the factors affecting {l}s, e.g., solid-fluid potential interactions and surface roughness. The consistency also is advantageous for optimizing PLFM’s applications as micro-washers, centrifuges, mixers in the lab-on-a-chip. Supported by National Natural Science Foundation of China under Grant Nos. 11302118, 11275112, and Natural Science Foundation of Shandong Province under Grant No. ZR2013AQ015

  11. Dynamic transcription factor networks in epithelial-mesenchymal transition in breast cancer models.

    Science.gov (United States)

    Siletz, Anaar; Schnabel, Michael; Kniazeva, Ekaterina; Schumacher, Andrew J; Shin, Seungjin; Jeruss, Jacqueline S; Shea, Lonnie D

    2013-01-01

    The epithelial-mesenchymal transition (EMT) is a complex change in cell differentiation that allows breast carcinoma cells to acquire invasive properties. EMT involves a cascade of regulatory changes that destabilize the epithelial phenotype and allow mesenchymal features to manifest. As transcription factors (TFs) are upstream effectors of the genome-wide expression changes that result in phenotypic change, understanding the sequential changes in TF activity during EMT provides rich information on the mechanism of this process. Because molecular interactions will vary as cells progress from an epithelial to a mesenchymal differentiation program, dynamic networks are needed to capture the changing context of molecular processes. In this study we applied an emerging high-throughput, dynamic TF activity array to define TF activity network changes in three cell-based models of EMT in breast cancer based on HMLE Twist ER and MCF-7 mammary epithelial cells. The TF array distinguished conserved from model-specific TF activity changes in the three models. Time-dependent data was used to identify pairs of TF activities with significant positive or negative correlation, indicative of interdependent TF activity throughout the six-day study period. Dynamic TF activity patterns were clustered into groups of TFs that change along a time course of gene expression changes and acquisition of invasive capacity. Time-dependent TF activity data was combined with prior knowledge of TF interactions to construct dynamic models of TF activity networks as epithelial cells acquire invasive characteristics. These analyses show EMT from a unique and targetable vantage and may ultimately contribute to diagnosis and therapy.

  12. Dynamic transcription factor networks in epithelial-mesenchymal transition in breast cancer models.

    Directory of Open Access Journals (Sweden)

    Anaar Siletz

    Full Text Available The epithelial-mesenchymal transition (EMT is a complex change in cell differentiation that allows breast carcinoma cells to acquire invasive properties. EMT involves a cascade of regulatory changes that destabilize the epithelial phenotype and allow mesenchymal features to manifest. As transcription factors (TFs are upstream effectors of the genome-wide expression changes that result in phenotypic change, understanding the sequential changes in TF activity during EMT provides rich information on the mechanism of this process. Because molecular interactions will vary as cells progress from an epithelial to a mesenchymal differentiation program, dynamic networks are needed to capture the changing context of molecular processes. In this study we applied an emerging high-throughput, dynamic TF activity array to define TF activity network changes in three cell-based models of EMT in breast cancer based on HMLE Twist ER and MCF-7 mammary epithelial cells. The TF array distinguished conserved from model-specific TF activity changes in the three models. Time-dependent data was used to identify pairs of TF activities with significant positive or negative correlation, indicative of interdependent TF activity throughout the six-day study period. Dynamic TF activity patterns were clustered into groups of TFs that change along a time course of gene expression changes and acquisition of invasive capacity. Time-dependent TF activity data was combined with prior knowledge of TF interactions to construct dynamic models of TF activity networks as epithelial cells acquire invasive characteristics. These analyses show EMT from a unique and targetable vantage and may ultimately contribute to diagnosis and therapy.

  13. Pulmonary hilar lymph nodes in lung cancer: assessment with 3D-dynamic contrast-enhanced MR imaging

    International Nuclear Information System (INIS)

    Hasegawa, Ichiro; Eguchi, Keisuke; Kohda, Ehiichi; Tanami, Yutaka; Mori, Toru; Hatabu, Hiroto; Kuribayashi, Sachio

    2003-01-01

    Purpose: We performed 3D-dynamic MRI on patients with primary lung cancer to identify its usefulness for detecting hilar adenopathy shown at surgery. Methods and materials: 30 consecutive patients with peripheral lung cancer underwent preoperative 3D-dynamic Gd-DTPA-enhanced MRI. Two thoracic radiologists blinded to histopathologic findings reviewed those studies independently for hilar adenopathy visualization. The results were correlated with surgical and histopathologic findings. Interreader agreement for the detection of hilar adenopathy was assessed by means of the κ statistic. Results: Dynamic MRI demonstrated hilar adenopathy, with or without metastasis revealed at surgery, in all of 15 patients. Adenopathy without metastasis was shown in four patients. Dynamic MRI also revealed metastatic adenopathy in 11 of 12 patients with pathologically proven metastasis. There was only one case with lymph node metastasis that did not have adenopathy either on MRI or even at surgery. The diagnostic accuracy of dynamic MRI for adenopathy with or without metastases revealed at surgery were as follows; sensitivity, 100%; specificity, 100%; positive predictive value, 100%; and negative predictive value, 100%, respectively. The diagnostic accuracy of dynamic MRI for hilar lymph nodes metastasis were as follows; sensitivity, 92%; specificity, 78%; positive predictive value, 73%; and negative predictive value, 93%. Interreader agreement was substantial (κ=0.73) for detection of hilar adenopathy. Conclusion: Hilar adenopathy on 3D-dynamic MRI correlated well with that of surgical finding on patients with primary lung cancer. It may have the potential to make an accurate preoperative evaluation of hilar lymph node metastasis from lung cancer

  14. Designing Interfaces

    CERN Document Server

    Tidwell, Jenifer

    2010-01-01

    Despite all of the UI toolkits available today, it's still not easy to design good application interfaces. This bestselling book is one of the few reliable sources to help you navigate through the maze of design options. By capturing UI best practices and reusable ideas as design patterns, Designing Interfaces provides solutions to common design problems that you can tailor to the situation at hand. This updated edition includes patterns for mobile apps and social media, as well as web applications and desktop software. Each pattern contains full-color examples and practical design advice th

  15. Reusability of coded data in the primary care electronic medical record : A dynamic cohort study concerning cancer diagnoses

    NARCIS (Netherlands)

    Sollie, Annet; Sijmons, Rolf H.; Helsper, Charles W.; Numans, Mattijs E.

    Objectives: To assess quality and reusability of coded cancer diagnoses in routine primary care data. To identify factors that influence data quality and areas for improvement. Methods: A dynamic cohort study in a Dutch network database containing 250,000 anonymized electronic medical records (EMRs)

  16. Correlation between High Resolution Dynamic MR Features and Prognostic Factors in Breast Cancer

    International Nuclear Information System (INIS)

    Lee, Shin Ho; Cho, Nariya; Kim, Seung Ja; Cho, Kyung Soo; Ko, Eun Sook; Moon, Woo Kyung; Cha, Joo Hee

    2008-01-01

    To correlate high resolution dynamic MR features with prognostic factors in breast cancer. One hundred and ninety-four women with invasive ductal carcinomas underwent dynamic MR imaging using T1-weighted three dimensional fast low-angle shot (3D-FLASH) sequence within two weeks prior to surgery. Morphological and kinetic MR features were determined based on the breast imaging and reporting data system (BI-RADS) MR imaging lexicon. Histological specimens were analyzed for tumor size, axillary lymph node status, histological grade, expression of estrogen receptor (ER), expression of progesterone receptor (PR), and expression of p53, c-erbB-2, and Ki-67. Correlations between the MR features and prognostic factors were determined using the Pearson x 2 test, linear-by-linear association, and logistic regression analysis. By multivariate analysis, a spiculated margin was a significant, independent predictor of a lower histological grade (p < 0.001), and lower expression of Ki-67 (p = 0.007). Rim enhancement was significant, independent predictor of a higher histological grade (p < 0.001), negative expression of ER (p 0.001), negative expression of PR (p < 0.001) and a larger tumor size (p = 0.006). A washout curve may predict a higher level of Ki-67 (p = 0.05). Most of the parameters of the initial enhancement phase cannot predict the status of the prognostic factors. Only the enhancement ratio may predict a larger tumor size (p 0.05). Of the BI-RADS-MR features, a spiculated margin may predict favorable prognosis, whereas rim enhancement or washout may predict unfavorable prognosis of breast cancer

  17. Is cancer a pure growth curve or does it follow a kinetics of dynamical structural transformation?

    Science.gov (United States)

    González, Maraelys Morales; Joa, Javier Antonio González; Cabrales, Luis Enrique Bergues; Pupo, Ana Elisa Bergues; Schneider, Baruch; Kondakci, Suleyman; Ciria, Héctor Manuel Camué; Reyes, Juan Bory; Jarque, Manuel Verdecia; Mateus, Miguel Angel O'Farril; González, Tamara Rubio; Brooks, Soraida Candida Acosta; Cáceres, José Luis Hernández; González, Gustavo Victoriano Sierra

    2017-03-07

    Unperturbed tumor growth kinetics is one of the more studied cancer topics; however, it is poorly understood. Mathematical modeling is a useful tool to elucidate new mechanisms involved in tumor growth kinetics, which can be relevant to understand cancer genesis and select the most suitable treatment. The classical Kolmogorov-Johnson-Mehl-Avrami as well as the modified Kolmogorov-Johnson-Mehl-Avrami models to describe unperturbed fibrosarcoma Sa-37 tumor growth are used and compared with the Gompertz modified and Logistic models. Viable tumor cells (1×10 5 ) are inoculated to 28 BALB/c male mice. Modified Gompertz, Logistic, Kolmogorov-Johnson-Mehl-Avrami classical and modified Kolmogorov-Johnson-Mehl-Avrami models fit well to the experimental data and agree with one another. A jump in the time behaviors of the instantaneous slopes of classical and modified Kolmogorov-Johnson-Mehl-Avrami models and high values of these instantaneous slopes at very early stages of tumor growth kinetics are observed. The modified Kolmogorov-Johnson-Mehl-Avrami equation can be used to describe unperturbed fibrosarcoma Sa-37 tumor growth. It reveals that diffusion-controlled nucleation/growth and impingement mechanisms are involved in tumor growth kinetics. On the other hand, tumor development kinetics reveals dynamical structural transformations rather than a pure growth curve. Tumor fractal property prevails during entire TGK.

  18. Pharmacokinetic parameters derived from dynamic contrast enhanced MRI of cervical cancers predict chemoradiotherapy outcome

    International Nuclear Information System (INIS)

    Andersen, Erlend K.F.; Hole, Knut Håkon; Lund, Kjersti V.; Sundfør, Kolbein; Kristensen, Gunnar B.; Lyng, Heidi; Malinen, Eirik

    2013-01-01

    Purpose: To assess the prognostic value of pharmacokinetic parameters derived from pre-chemoradiotherapy dynamic contrast enhanced magnetic resonance imaging (DCE-MRI) of cervical cancer patients. Materials and methods: Seventy-eight patients with locally advanced cervical cancer underwent DCE-MRI with Gd-DTPA before chemoradiotherapy. The pharmacokinetic Brix and Tofts models were fitted to contrast enhancement curves in all tumor voxels, providing histograms of several pharmacokinetic parameters (Brix: A Brix , k ep , k el , Tofts: K trans , ν e ). A percentile screening approach including log-rank survival tests was undertaken to identify the clinically most relevant part of the intratumoral parameter distribution. Clinical endpoints were progression-free survival (PFS) and locoregional control (LRC). Multivariate analysis including FIGO stage and tumor volume was used to assess the prognostic significance of the imaging parameters. Results: A Brix , k el , and K trans were significantly (P e was significantly positively correlated with PFS only. k ep showed no association with any endpoint. A Brix was positively correlated with K trans and ν e , and showed the strongest association with endpoint in the log-rank testing. k el and K trans were independent prognostic factors in multivariate analysis with LRC as endpoint. Conclusions: Parameters estimated by pharmacokinetic analysis of DCE-MR images obtained prior to chemoradiotherapy may be used for identifying patients at risk of treatment failure

  19. Usefulness of dynamic MR mammography for diagnosis of axillary lymph node status in breast cancer patient

    International Nuclear Information System (INIS)

    Enya, Mayumi; Goto, Hiroo; Nandate, Yuka; Kiryu, Takuji; Kanematsu, Masayuki; Hoshi, Hiroaki

    2000-01-01

    A retrospective study was performed to evaluate whether dynamic MR imaging is useful for the diagnosis of axillary lymph node metastases from breast cancer. Thirty-five patients with breast cancer were scanned and 147 lymph nodes were detected and compared with pathological nodal status. The parameters were the long axis dimension, the short axis dimension, the long-to-short axis (L/S) ratio, the shape, the contrast enhancement ratio (CER), the CER of lymph node-to-primary tumor (L/P) ratio. All parameters had significant differences between metastatic and normal nodes and there was a positive correlation between the CER of primary breast tumors and metastatic nodes. Multivariate analysis identified three parameters: the shape, the CER (1st phase), the L/P ratio (1st phase). ROC analysis revealed the shape and CER are superior in diagnostic performance to L/P ratio. If the shape and CER (1st phase) 60% and above are employed as criteria, the sensitivity, the specificity, the accuracy and the positive and negative predictive value were 86.0%, 78.4%, 81.0%, 67.2% and 91.6%, respectively. This method gives us useful information about the evaluation of axillary lymph node status preoperatively. (author)

  20. [Population dynamics of ground carabid beetles and spiders in a wheat field along the wheat-alfalfa interface and their response to alfalfa mowing].

    Science.gov (United States)

    Liu, Wen-Hui; Hu, Yi-Jun; Hu, Wen-Chao; Hong, Bo; Guan, Xiao-Qing; Ma, Shi-Yu; He, Da-Han

    2014-09-01

    Taking the wheat-alfalfa and wheat-wheat interfaces as model systems, sampling points were set by the method of pitfall trapping in the wheat field at the distances of 3 m, 6 m, 9 m, 12 m, 15 m, 18 m, 21 m, 24 m, and 27 m from the interface. The species composition and abundance of ground carabid beetles and spiders captured in pitfalls were investigated. The results showed that, to some extent there was an edge effect on species diversity and abundance of ground carabid beetles and spiders along the two interfaces. A marked edge effect was observed between 15 m and 18 m along the alfalfa-wheat interface, while no edge effect was found at a distance over 20 m. The edge effect along the wheat-wheat interface was weaker in comparison to the alfalfa-wheat interface. Alfalfa mowing resulted in the migration of a large number of ground carabid beetles and spiders to the adjacent wheat filed. During ten days since mowing, both species and abundance of ground carabid beetles and spiders increased in wheat filed within the distance of 20 m along the alfalfa-wheat interface. The spatial distribution of species diversity of ground beetles and spiders, together with the population abundance of the dominant Chlaenius pallipes and Pardosa astrigera, were depicted, which could directly indicate the migrating process of natural enemy from alfalfa to wheat field.

  1. Interface unit

    NARCIS (Netherlands)

    Keyson, D.V.; Freudenthal, A.; De Hoogh, M.P.A.; Dekoven, E.A.M.

    2001-01-01

    The invention relates to an interface unit comprising at least a display unit for communication with a user, which is designed for being coupled with a control unit for at least one or more parameters in a living or working environment, such as the temperature setting in a house, which control unit

  2. Fluid Dynamics Problems of Vehicles Operating Near or in the Air-Sea Interface (Problemes de Dynamique des Fluides des Vehicules Evoluant dans ou pres de L’interface Air-Mer).

    Science.gov (United States)

    1999-02-01

    traitement du signal fournit effectivement un effort nul. La pression initiale dans la fosse pi est mesuree par un capteur statique eau - eau . Pour...est de plusieurs minutes en presence d’ecoulement et avec une interface air- eau de grande surface. L’hypothese principale du modele elementaire...fonction des parametres de similitude. A l’aide d’un traitement d’images on peut extraire des visualisations le contour exterieur des bulles et en

  3. Interface superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Gariglio, S., E-mail: stefano.gariglio@unige.ch [DQMP, Université de Genève, 24 Quai E.-Ansermet, CH-1211 Genève (Switzerland); Gabay, M. [Laboratoire de Physique des Solides, Bat 510, Université Paris-Sud 11, Centre d’Orsay, 91405 Orsay Cedex (France); Mannhart, J. [Max Planck Institute for Solid State Research, 70569 Stuttgart (Germany); Triscone, J.-M. [DQMP, Université de Genève, 24 Quai E.-Ansermet, CH-1211 Genève (Switzerland)

    2015-07-15

    Highlights: • We discuss interfacial superconductivity, a field boosted by the discovery of the superconducting interface between LaAlO. • This system allows the electric field control and the on/off switching of the superconducting state. • We compare superconductivity at the interface and in bulk doped SrTiO. • We discuss the role of the interfacially induced Rashba type spin–orbit. • We briefly discuss superconductivity in cuprates, in electrical double layer transistor field effect experiments. • Recent observations of a high T{sub c} in a monolayer of FeSe deposited on SrTiO{sub 3} are presented. - Abstract: Low dimensional superconducting systems have been the subject of numerous studies for many years. In this article, we focus our attention on interfacial superconductivity, a field that has been boosted by the discovery of superconductivity at the interface between the two band insulators LaAlO{sub 3} and SrTiO{sub 3}. We explore the properties of this amazing system that allows the electric field control and on/off switching of superconductivity. We discuss the similarities and differences between bulk doped SrTiO{sub 3} and the interface system and the possible role of the interfacially induced Rashba type spin–orbit. We also, more briefly, discuss interface superconductivity in cuprates, in electrical double layer transistor field effect experiments, and the recent observation of a high T{sub c} in a monolayer of FeSe deposited on SrTiO{sub 3}.

  4. Center of cancer systems biology second annual workshop--tumor metronomics: timing and dose level dynamics.

    Science.gov (United States)

    Hahnfeldt, Philip; Hlatky, Lynn; Klement, Giannoula Lakka

    2013-05-15

    Metronomic chemotherapy, the delivery of doses in a low, regular manner so as to avoid toxic side effects, was introduced over 12 years ago in the face of substantial clinical and preclinical evidence supporting its tumor-suppressive capability. It constituted a marked departure from the classic maximum-tolerated dose (MTD) strategy, which, given its goal of rapid eradication, uses dosing sufficiently intense to require rest periods between cycles to limit toxicity. Even so, upfront tumor eradication is frequently not achieved with MTD, whereupon a de facto goal of longer-term tumor control is often pursued. As metronomic dosing has shown tumor control capability, even for cancers that have become resistant to the same drug delivered under MTD, the question arises whether it may be a preferable alternative dosing approach from the outset. To date, however, our knowledge of the coupled dynamics underlying metronomic dosing is neither sufficiently well developed nor widely enough disseminated to establish its actual potential. Meeting organizers thus felt the time was right, armed with new quantitative approaches, to call a workshop on "Tumor Metronomics: Timing and Dose Level Dynamics" to explore prospects for gaining a deeper, systems-level appreciation of the metronomics concept. The workshop proved to be a forum in which experts from the clinical, biologic, mathematical, and computational realms could work together to clarify the principles and underpinnings of metronomics. Among other things, the need for significant shifts in thinking regarding endpoints to be used as clinical standards of therapeutic progress was recognized. ©2013 AACR.

  5. An exploration of the dynamics and influences upon second medical opinion consultations in cancer care.

    Science.gov (United States)

    Philip, Jennifer; Gold, Michelle; Schwarz, Max; Komesaroff, Paul

    2011-03-01

    The aim of this study was to explore the dynamics within second medical opinion consultations in patients with cancer. Semi-structured interviews were held with four oncologists and were subjected to a thematic analysis to define the broad issues. These formed the basis of a survey distributed to Australian medical oncologists. Overall 65 surveys were returned representing an overall response rate of 30% (10% and 63% electronic and hardcopy response rates, respectively). The dynamics in giving second medical opinions are influenced by the collegiate relationships of the doctors. Nearly two-thirds of oncologists believed that the first doctors' treatment and recommendations influenced the outcome of the second opinion, more than one-third believed the outcome was influenced by the relationship between the two doctors, and 41% believed the public nature of a second opinion was influential. In each case, these figures were more than double their assessments of patients' beliefs of these influences. Care was taken not to criticise the primary doctor. Second medical opinions provide an opportunity for oncologists to review medical care and engage in enhanced communication with patients who have additional needs. These consultations do not, however, occur in a vacuum but are influenced by the need to attend to relationships between the patient and their primary doctor and between the doctors themselves. The second medical opinion is embedded within a network of relationships and within the illness journey. © 2010 Blackwell Publishing Asia Pty Ltd.

  6. 68Ga-PSMA-11 Dynamic PET/CT Imaging in Primary Prostate Cancer.

    Science.gov (United States)

    Sachpekidis, Christos; Kopka, Klaus; Eder, Matthias; Hadaschik, Boris A; Freitag, Martin T; Pan, Leyun; Haberkorn, Uwe; Dimitrakopoulou-Strauss, Antonia

    2016-11-01

    The aim of our study is to assess the pharmacokinetics and biodistribution of Ga-PSMA-11 in patients suffering from primary prostate cancer (PC) by means of dynamic and whole-body PET/CT. Twenty-four patients with primary, previously untreated PC were enrolled in the study. All patients underwent dynamic PET/CT (dPET/CT) scanning of the pelvis and whole-body PET/CT studies with Ga-PSMA-11. The evaluation of dPET/CT studies was based on qualitative evaluation, SUV calculation, and quantitative analysis based on two-tissue compartment modeling and a noncompartmental approach leading to the extraction of fractal dimension (FD). A total of 23/24 patients (95.8%) were Ga-PSMA-11 positive. In 9/24 patients (37.5%), metastatic lesions were detected. PC-associated lesions demonstrated the following mean values: SUVaverage = 14.3, SUVmax = 23.4, K1 = 0.24 (1/min), k3 = 0.34 (1/min), influx = 0.15 (1/min), and FD = 1.27. The parameters SUVaverage, SUVmax, k3, influx, and FD derived from PC-associated lesions were significantly higher than respective values derived from reference prostate tissue. Time-activity curves derived from PC-associated lesions revealed an increasing Ga-PSMA-11 accumulation during dynamic PET acquisition. Correlation analysis revealed a moderate but significant correlation between PSA levels and SUVaverage (r = 0.60) and SUVmax (r = 0.57), and a weak but significant correlation between Gleason score and SUVaverage (r = 0.33) and SUVmax (r = 0.28). Ga-PSMA-11 PET/CT confirmed its capacity in detecting primary PC with a detection rate of 95.8%. Dynamic PET/CT studies of the pelvis revealed an increase in tracer uptake in PC-associated lesions during the 60 minutes of dynamic PET acquisition, a finding with potential applications in anti-PSMA approaches.

  7. Can lymphovascular invasion be predicted by preoperative multiphasic dynamic CT in patients with advanced gastric cancer?

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Zelan; Liang, Cuishan; Huang, Xiaomei; Liu, Zaiyi [Southern Medical University, Guangzhou, Guangdong (China); Guangdong General Hospital, Guangdong Academy of Medical Sciences, Department of Radiology, Guangzhou, Guangdong Province (China); Liang, Changhong; Huang, Yanqi [Guangdong General Hospital, Guangdong Academy of Medical Sciences, Department of Radiology, Guangzhou, Guangdong Province (China); He, Lan [Guangdong General Hospital, Guangdong Academy of Medical Sciences, Department of Radiology, Guangzhou, Guangdong Province (China); South China University of Technology, School of Medicine, Guangzhou, Guangdong (China); Chen, Xin [The Affiliated Guangzhou First People' Hospital, Guangzhou Medical University, Department of Radiology, Guangzhou, Guangdong (China); Xiong, Yabing [Southern Medical University, Guangzhou, Guangdong (China)

    2017-08-15

    To determine whether multiphasic dynamic CT can preoperatively predict lymphovascular invasion (LVI) in advanced gastric cancer (AGC). 278 patients with AGC who underwent preoperative multiphasic dynamic CT were retrospectively recruited. Tumour CT attenuation difference between non-contrast and arterial (Δ{sub AP}), portal (Δ{sub PP}) and delayed phase (Δ{sub DP}), tumour-spleen attenuation difference in the portal phase (Δ{sub T-S}), tumour contrast enhancement ratios (CERs), tumour-to-spleen ratio (TSR) and tumour volumes were obtained. All CT-derived parameters and clinicopathological variables associated with LVI were analysed by univariate analysis, followed by multivariate and receiver operator characteristics (ROC) analysis. Associations between CT predictors for LVI and histopathological characteristics were evaluated by the chi-square test. Δ{sub PP} (OR, 1.056; 95% CI: 1.032-1.080) and Δ{sub T-S} (OR, 1.043; 95% CI: 1.020-1.066) are independent predictors for LVI in AGC. Δ{sub PP}, Δ{sub T-S} and their combination correctly predicted LVI in 74.8% (AUC, 0.775; sensitivity, 88.6%; specificity, 54.1%), 68.7% (AUC, 0.747; sensitivity, 68.3%; specificity, 69.4%) and 71.7% (AUC, 0.800; sensitivity, 67.6%; specificity, 77.8%), respectively. There were significant associations between CT predictors for LVI with tumour histological differentiation and Lauren classification. Multiphasic dynamic CT provides a non-invasive method to predict LVI in AGC through quantitative enhancement measurement. (orig.)

  8. Investigating the role of SPECT/CT in dynamic sentinel lymph node biopsy for penile cancers

    Energy Technology Data Exchange (ETDEWEB)

    Saad, Ziauddin Zia; Bomanji, Jamshed [University College Hospitals London, Department of Nuclear Medicine, London (United Kingdom); UCLH NHS Foundation Trust, Institute of Nuclear Medicine, 5th Floor, London (United Kingdom); Omorphos, Savvas; Malone, Peter; Nigam, Raj; Muneer, Asif [University College Hospitals London, Department of Urology, London (United Kingdom); Michopoulou, Sofia; Gacinovic, Svetislav [University College Hospitals London, Department of Nuclear Medicine, London (United Kingdom)

    2017-07-15

    Currently, most centres use 2-D planar lymphoscintigraphy when performing dynamic sentinel lymph node biopsy in penile cancer patients with clinically impalpable inguinal nodes. This study aimed to investigate the role of SPECT/CT following 2-D planar lymphoscintigraphy (dynamic and static) in the detection and localization of sentinel lymph nodes in the groin. A qualitative (visual) review was performed on planar followed by SPECT/CT lymphoscintigraphy in 115 consecutive patients (age 28-86 years) who underwent injection of {sup 99m}Tc-nanocolloid followed by immediate acquisition of dynamic (20 min) and early static scans (5 min) initially and further delayed static (5 min) images at 120 min followed by SPECT/CT imaging. The lymph nodes detected in each groin on planar lymphoscintigraphy and SPECT/CT were compared. A total of 440 and 467 nodes were identified on planar scintigraphy and SPECT/CT, respectively. Overall, SPECT/CT confirmed the findings of planar imaging in 28/115 cases (24%). In the remaining 87 cases (76%), gross discrepancies were observed between planar and SPECT/CT images. SPECT/CT identified 17 instances of skin contamination (16 patients, 13%) and 36 instances of in-transit lymphatic tract activity (24 patients, 20%) that had been interpreted as tracer-avid lymph nodes on planar imaging. In addition, SPECT/CT identified 53 tracer-avid nodes in 48 patients (42%) that were not visualized on planar imaging and led to reclassification of the drainage basins (pelvic/inguinal) of 27 tracer-avid nodes. The addition of SPECT/CT improved the rate of detection of true tracer-avid lymph nodes and delineated their precise (3-D) anatomic localization in drainage basins. (orig.)

  9. Development of a general coupling interface for the fuel performance code transuranus tested with the reactor dynamic code DYN3D

    International Nuclear Information System (INIS)

    Holt, L.; Rohde, U.; Seidl, M.; Schubert, A.; Van Uffelen, P.

    2013-01-01

    Several institutions plan to couple the fuel performance code TRANSURANUS developed by the European Institute for Transuranium Elements with their own codes. One of these codes is the reactor dynamic code DYN3D maintained by the Helmholtz-Zentrum Dresden - Rossendorf. DYN3D was developed originally for VVER type reactors and was extended later to western type reactors. Usually, the fuel rod behavior is modeled in thermal hydraulics and neutronic codes in a simplified manner. The main idea of this coupling is to describe the fuel rod behavior in the frame of core safety analysis in a more detailed way, e.g. including the influence of the high burn-up structure, geometry changes and fission gas release. It allows to take benefit from the improved computational power and software achieved over the last two decades. The coupling interface was developed in a general way from the beginning. Thence it can be easily used also by other codes for a coupling with TRANSURANUS. The user can choose between a one-way as well as a two-way online coupling option. For a one-way online coupling, DYN3D provides only the time-dependent rod power and thermal hydraulics conditions to TRANSURANUS, but the fuel performance code doesn’t transfer any variable back to DYN3D. In a two-way online coupling, TRANSURANUS in addition transfers parameters like fuel temperature and cladding temperature back to DYN3D. This list of variables can be extended easily by geometric and further variables of interest. First results of the code system DYN3D-TRANSURANUS will be presented for a control rod ejection transient in a modern western type reactor. Pre-analyses show already that a detailed fuel rod behavior modeling will influence the thermal hydraulics and thence also the neutronics due to the Doppler reactivity effect of the fuel temperature. The coupled code system has therefore a potential to improve the assessment of safety criteria. The developed code system DYN3D-TRANSURANUS can be used also

  10. Interface learning

    DEFF Research Database (Denmark)

    Thorhauge, Sally

    2014-01-01

    "Interface learning - New goals for museum and upper secondary school collaboration" investigates and analyzes the learning that takes place when museums and upper secondary schools in Denmark work together in local partnerships to develop and carry out school-related, museum-based coursework...... for students. The research focuses on the learning that the students experience in the interface of the two learning environments: The formal learning environment of the upper secondary school and the informal learning environment of the museum. Focus is also on the learning that the teachers and museum...... professionals experience as a result of their collaboration. The dissertation demonstrates how a given partnership’s collaboration affects the students’ learning experiences when they are doing the coursework. The dissertation presents findings that museum-school partnerships can use in order to develop...

  11. Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations Using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces

    Science.gov (United States)

    Raju, Muralikrishna

    The interaction of dense fluids (water, polar organic solvents, room temperature ionic liquids, etc.) with solid substrates controls many chemical processes encountered in nature and industry. The key features of fluid-solid interfaces (FSIs) are the high mobility and often reactivity of the fluid phase, and the structural control provided by the solid phase. In this dissertation we apply molecular modeling methods to study FSIs in the following systems: 1. Dissociation of water on titania surfaces. We studied the adsorption and dissociation of water at 300 K on the following TiO2 surfaces: anatase (101), (100), (112), (001) and rutile (110) at various water coverages, using a recently developed ReaxFF reactive force field. The molecular and dissociative adsorption configurations predicted by ReaxFF for various water coverages agree with previous theoretical studies and experiment. 2. Mechanisms of Oriented Attachment in TiO2 nanocrystals. Oriented attachment (OA) of nanocrystals is now widely recognized as a key process in the solution-phase growth of hierarchical nanostructures. However, the microscopic origins of OA remain unclear. Using the same ReaxFF Ti/O/H reactive force field employed in the previous study, we perform molecular dynamics simulations to study the aggregation of various titanium dioxide (anatase) nanocrystals in vacuum and humid environments. 3. Li interactions in carbon based materials. Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length/time-scales and Li-ion concentrations. In this study we describe development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon based materials using atomistic simulations. We develop force-field parameters for Li-C systems using van

  12. Molecular dynamics simulations of hydrophobous ions at the liquid-liquid interfaces: case of dicarbollide anions as synergy agents and of ionic liquids as extracting medium; Simulations par dynamique moleculaire d'ions hydrophobes aux interfaces liquide - liquide: le cas des anions dicarbollides comme agents de synergie et celui des liquides ioniques comme milieu extractant

    Energy Technology Data Exchange (ETDEWEB)

    Chevrot, G

    2008-01-15

    Based on molecular dynamics simulations, we first describe the distribution of dicarbollide salts (CCD{sup -}, Mn{sup +}) in concentrated monophasic solutions (water, chloroform, octanol, nitrobenzene) and in the corresponding biphasic 'oil' - water solutions. We point to the importance of surface activity of the CCD{sup -}s and of their self-aggregation in water, with marked counterions effects, and we explain the synergistic effect of CCD{sup -}s in the Eu{sup 3+} extraction by BTP ligands. In the second part of the thesis we report exploratory simulations on the extraction of Sr{sup 2+} by 18-crown-6 to an hydrophobic ionic liquid ([BMI][PF6]), focusing on the liquid - liquid interface. Analogies and differences with a classical aqueous interface are outlined. (author)

  13. Effects of endocrine therapy on the primary lesion in patients with prostatic cancer. Evaluation with Gd-dynamic subtraction MRI

    International Nuclear Information System (INIS)

    Yoshizako, Takeshi; Watanabe, Yuji; Dohke, Masako

    2000-01-01

    The effects of endocrine therapy on prostate cancer were assessed by using Gd-dynamic subtraction MRI (DSMRI). The 36 lesions showed early enhancement before therapy were treated with endocrine therapy. The criteria used for the assessment of therapeutic effect was; the degree of early enhancement could decrease with the viability of cancer reduced by treatment. According to this criteria, the sensitivity, specificity, and accuracy were 35.7% (5/14), 81.8% (18/22), and 58.3% (21/36). In conclusion, interval decrease of early enhancement could be a indicator of therapeutic effect. (author)

  14. Non-invasive characterization of normal and pathological tissues through dynamic infrared imaging in the hamster cheek pouch oral cancer model

    Science.gov (United States)

    Herrera, María. S.; Monti Hughes, Andrea; Salva, Natalia; Padra, Claudio; Schwint, Amanda; Santa Cruz, Gustavo A.

    2017-05-01

    Biomedical infrared thermography, a non-invasive and functional imaging method, provides information on the normal and abnormal status and response of tissues in terms of spatial and temporal variations in body infrared radiance. It is especially attractive in cancer research due to the hypervascular and hypermetabolic activity of solid tumors. Moreover, healthy tissues like skin or mucosa exposed to radiation can be examined since inflammation, changes in water content, exudation, desquamation, erosion and necrosis, between others, are factors that modify their thermal properties. In this work we performed Dynamic Infrared Imaging (DIRI) to contribute to the understanding and evaluation of normal tissue, tumor and precancerous tissue response and radiotoxicity in an in vivo model, the hamster cheek pouch, exposed to Boron Neutron Capture Therapy. In this study, we particularly focused on the observation of temperature changes under forced transient conditions associated with mass moisture transfer in the tissue-air interface, in each tissue with or without treatment. We proposed a simple mathematical procedure that considerers the heat transfer from tissue to ambient through convection and evaporation to model the transient (exponential decay o recover) thermal study. The data was fitted to determined the characteristic decay and recovery time constants of the temperature as a function of time. Also this model allowed to explore the mass flux of moisture, as a degree of evaporation occurring on the tissue surface. Tissue thermal responses under provocation tests could be used as a non-invasive method to characterize tissue physiology.

  15. Short dynamic FDG-PET imaging protocol for patients with lung cancer

    International Nuclear Information System (INIS)

    Torizuka, Tatsuo; Nobezawa, Shuji; Kanno, Toshihiko; Ouchi, Yasuomi; Momiki, Shigeru; Kasamatsu, Norio; Yoshikawa, Etsuji; Futatsubashi, Masami; Okada, Hiroyuki

    2000-01-01

    This positron emission tomography (PET) study was designed to compare 2-[fluorine-18]fluoro-2-deoxy-D-glucose (FDG) kinetic parameters of tumours derived from imaging frames of 0-60 min post FDG injection with those derived from shorter imaging frames of 0-30 min. Dynamic FDG-PET scans were performed on 20 patients with primary lung cancers for 1 h after intravenous injection of FDG. Images were reconstructed with attenuation correction using transmission images obtained with a germanium-68 ring source immediately before FDG injection. A region of interest (ROI) was placed on the plane of the maximal tumour FDG uptake. Arterial input function was estimated from an ROI defined in the left atrium. Based on the standard three-compartment metabolic model, we calculated the rate constants (K 1 -k 3 ) and influx constant K i = K 1 k 3 /(k 2 +k 3 ) using the imaging frames for 60 min and 30 min post FDG injection. The standardized uptake value (SUV) of tumour was measured using the imaging frame of 50-60 min post injection. High correlations were observed between kinetic parameters (K 1 , k 2 , k 3 and K i ) derived from imaging frames of 0-60 min and 0-30 min [0.231±0.114 vs 0.260±0.174 (r=0.958), 1.149±1.038 vs 1.565±2.027 (r=0.968), 0.259±0.154 vs 0.311±0.194 (r=0.886) and 0.044±0.022 vs 0.048±0.023 (r=0.961), respectively, P i showed an excellent agreement between the two methods (y=-0.0041+0.09831x). Mean SUV of the lung cancers was 6.58±2.85. It is concluded that the briefer 30-min acquisition may yield essentially the same results as the standard 60-min imaging protocol, thus offering a time saving in dynamic PET studies in which the model parameters are desired. (orig.)

  16. Dynamic characterization of human breast cancer cells using a piezoresistive microcantilever.

    Science.gov (United States)

    Shim, Sangjo; Kim, Man Geun; Jo, Kyoungwoo; Kang, Yong Seok; Lee, Boreum; Yang, Sung; Shin, Sang-Mo; Lee, Jong-Hyun

    2010-10-01

    In this paper, frequency response (dynamic compression and recovery) is suggested as a new physical marker to differentiate between breast cancer cells (MCF7) and normal cells (MCF10A). A single cell is placed on the laminated piezoelectric actuator and a piezoresistive microcantilever is placed on the upper surface of the cell at a specified preload displacement (or an equivalent force). The piezoelectric actuator excites the single cell in a sinusoidal fashion and its dynamic deformation is then evaluated from the displacement converted by measuring the voltage output through a piezoresistor in the microcantilever. The microcantilever has a flat contact surface with no sharp tip, making it possible to measure the overall properties of the cell rather than the local properties. These results indicate that the MCF7 cells are more deformable in quasi-static conditions compared with MCF10A cells, consistent with known characteristics. Under conditions of high frequency of over 50 Hz at a 1 μm preload displacement, 1 Hz at a 2 μm preload displacement, and all frequency ranges tested at a 3 μm preload displacement, MCF7 cells showed smaller deformation than MCF10A cells. MCF7 cells have higher absorption than MCF10A cells such that MCF7 cells appear to have higher deformability according to increasing frequency. Moreover, larger preload and higher frequencies are shown to enhance the differences in cell deformability between the MCF7 cells and MCF10A cells, which can be used as a physical marker for differentiating between MCF10A cells and MCF7 cells, even for high-speed screening devices.

  17. Dynamics of circulating endothelial cells and endothelial progenitor cells in breast cancer patients receiving cytotoxic chemotherapy

    Directory of Open Access Journals (Sweden)

    Kuo Yu-Hsuan

    2012-12-01

    Full Text Available Abstract Background The abundance of circulating endothelial cells (CECs and circulating endothelial progenitor cells (CEPs, which serve as surrogate markers for angiogenesis, may be affected by chemotherapy. We studied their dynamic change during consecutive cycles of chemotherapy. Methods We collected blood samples from 15 breast cancer patients, who received a total of 56 courses of systemic chemotherapy, and measured the CECs, viable CECs (V-CECs, and CEPs by six-color flow cytometry within the seven days prior to chemotherapy, twice a week during the first and second cycles of chemotherapy, and then once a week during the subsequent cycles. Results The CEC, V-CEC, and CEP levels all significantly decreased from day 1 of treatment to the first week of chemotherapy. After one week of chemotherapy, the CEC and V-CEC levels returned to a level similar to day 1. The CEP level remained significantly reduced after the first week of chemotherapy, but gradually rebounded until the next course of chemotherapy. After six cycles of chemotherapy, the total number of CEC and V-CEC cells trended toward a decrease and the CEP cells toward an increase. Clinical factors, including the existence of a tumor, chemotherapy regimens, and the use of granulocyte colony stimulating factor, did not significantly affect these results. Conclusions The CEC and CEP counts change dynamically during each course of chemotherapy and after the chemotherapy cycles, providing background data for any future study planning to use CECs and CEPs as surrogate markers of angiogenesis in antiangiogenesis treatments combined with chemotherapy.

  18. Interface Screenings

    DEFF Research Database (Denmark)

    Thomsen, Bodil Marie Stavning

    2015-01-01

    In Wim Wenders' film Until the End of the World (1991), three different diagrams for the visual integration of bodies are presented: 1) GPS tracking and mapping in a landscape, 2) video recordings layered with the memory perception of these recordings, and 3) data-created images from dreams...... and memories. From a transvisual perspective, the question is whether or not these (by now realized) diagrammatic modes involving the body in ubiquitous global media can be analysed in terms of the affects and events created in concrete interfaces. The examples used are filmic as felt sensations...

  19. Hydro-dynamic CT preoperative staging of gastric cancer: correlation with pathological findings. A prospective study of 107 cases

    International Nuclear Information System (INIS)

    D'Elia, F.; Zingarelli, A.; Grani, M.; Palli, D.

    2000-01-01

    The aim of this study was to evaluate the accuracy of dynamic CT in the preoperative staging of gastric cancer. One hundred seven patients affected by gastric cancer diagnosed by endoscopic biopsy were prospectively staged by dynamic CT prior to tumor resection. After an oral intake of 400-600 ml of tap water and an intravenous infusion of a hypotonic agent, 200 ml of non-ionic contrast agent were administered by power injector using a biphasic technique. The CT findings were prospectively analyzed and correlated with the pathological findings at surgery. The accuracy of dynamic CT for tumor detection was 80 and 99 % in early and advanced gastric cancer, respectively, with overall detection rate of 96 % (103 of 107). Three early (pT1) and one advanced (pT2) cancers were undetected. Tumor stage as determined by dynamic CT agreed with pathological findings in 83 of 107 patients with an overall accuracy of 78 %. The accuracy of CT in detecting increasing degrees of depth of tumor invasion when compared with pathological TNM staging was 20 % (3 of 15) and 87 % (80 of 92) in early and advanced cancer, respectively. The sensitivity, specificity, and accuracy of CT in the preoperative staging (pT3-pT4 vs pT1-pT2) was 93, 90, and 91.6 %, respectively. The sensitivity, specificity, and accuracy of CT in assessing metastasis to regional lymph nodes was 97.2, 65.7, and 87 %, respectively. Computed tomography correctly staged liver metastases in 105 of 107 patients with an overall sensitivity of 87.5 % and specificity of 99 %. The sensitivity of peritoneal involvement was 30 % when ascites or peritoneal nodules were absent. Our findings show that dynamic CT can play a role in the preoperative definition of gastric cancer stage. The results can be used to optimize the therapeutic strategy for each individual patient prior to surgery, thus avoiding unnecessary intervention and allowing careful planning of extended surgery in eligible patients. (orig.)

  20. Concepts of analytical user interface evaluation method for continuous work in NPP main control room

    International Nuclear Information System (INIS)

    Lee, S. J.; Heo, G. Y.; Jang, S. H.

    2003-01-01

    This paper describes a conceptual study of analytical evaluation method for computer-based user interface in the main control room of advanced nuclear power plant. User interfaces can classify them into two groups as static interface and dynamic interface. Existing evaluation and design methods of user interface have been mainly performed for the static user interface. But, it is useful for the dynamic user interface to control the complex system, and proper evaluation method for this is seldom. Therefore an evaluation method for dynamic user interface is proper for continuous works by standards of the load of cognition and the similarity of an interface

  1. Quantifying heterogeneity of lesion uptake in dynamic contrast enhanced MRI for breast cancer diagnosis

    International Nuclear Information System (INIS)

    Karahaliou, A; Skiadopoulos, S; Yiakoumelos, A; Costaridou, L; Vassiou, K; Kanavou, T

    2009-01-01

    The current study investigates whether texture features extracted from lesion kinetics feature maps can be used for breast cancer diagnosis. Fifty five women with 57 breast lesions (27 benign, 30 malignant) were subjected to dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) on 1.5T system. A linear-slope model was fitted pixel-wise to a representative lesion slice time series and fitted parameters were used to create three kinetic maps (wash out, time to peak enhancement and peak enhancement). 28 grey level co-occurrence matrices features were extracted from each lesion kinetic map. The ability of texture features per map in discriminating malignant from benign lesions was investigated using a Probabilistic Neural Network classifier. Additional classification was performed by combining classification outputs of most discriminating feature subsets from the three maps, via majority voting. The combined scheme outperformed classification based on individual maps achieving area under Receiver Operating Characteristics curve 0.960±0.029. Results suggest that heterogeneity of breast lesion kinetics, as quantified by texture analysis, may contribute to computer assisted tissue characterization in DCE-MRI.

  2. Dynamic contrast-enhanced MRI and sonography in patients receiving primary chemotherapy for breast cancer

    International Nuclear Information System (INIS)

    Montemurro, Filippo; Aglietta, Massimo; Martincich, Laura; Rosa, Giovanni De; Cirillo, Stefano; Marra, Vincenzo; Regge, Daniele; Biglia, Nicoletta; Sismondi, Piero; Gatti, Marco

    2005-01-01

    We compared dynamic contrast-enhanced MRI (DCE-MRI) and sonography (US) for monitoring tumour size in 21 patients with breast cancer undergoing primary chemotherapy (PCT) followed by surgery. The correlation between DCE-MRI and US measurements of tumour size, defined as the product of the two major diameters, was 0.555 (P=0.009), 0.782 (P 2 , P 2 , P=0.009). After PCT, the median tumour size measured by the two techniques was similar (256 vs 289 mm 2 for DCE-MRI and US, respectively, P=0.859). The correlation with the histopathological major tumour diameter was 0.824 (P<0.001) and 0.705 (P<0.001) for post-treatment DCE-MRI and US, respectively. Measurements of the final major tumour diameter by DCE-MRI tended to be more precise, including cases achieving a pathological complete response. Randomized trials are warranted to establish the clinical impact of the initial discrepancy in tumour size estimates between DCE-MRI and US, and the trend towards a better definition of the final tumour size provided by DCE-MRI in this clinical setting. (orig.)

  3. New insights into the interface between a single-crystalline metal electrode and an extremely pure ionic liquid: slow interfacial processes and the influence of temperature on interfacial dynamics.

    Science.gov (United States)

    Drüschler, Marcel; Borisenko, Natalia; Wallauer, Jens; Winter, Christian; Huber, Benedikt; Endres, Frank; Roling, Bernhard

    2012-04-21

    Ionic liquids are of high interest for the development of safe electrolytes in modern electrochemical cells, such as batteries, supercapacitors and dye-sensitised solar cells. However, electrochemical applications of ionic liquids are still hindered by the limited understanding of the interface between electrode materials and ionic liquids. In this article, we first review the state of the art in both experiment and theory. Then we illustrate some general trends by taking the interface between the extremely pure ionic liquid 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate and an Au(111) electrode as an example. For the study of this interface, electrochemical impedance spectroscopy was combined with in situ STM and in situ AFM techniques. In addition, we present new results for the temperature dependence of the interfacial capacitance and dynamics. Since the interfacial dynamics are characterised by different processes taking place on different time scales, the temperature dependence of the dynamics can only be reliably studied by recording and carefully analysing broadband capacitance spectra. Single-frequency experiments may lead to artefacts in the temperature dependence of the interfacial capacitance. We demonstrate that the fast capacitive process exhibits a Vogel-Fulcher-Tamman temperature dependence, since its time scale is governed by the ionic conductivity of the ionic liquid. In contrast, the slower capacitive process appears to be Arrhenius activated. This suggests that the time scale of this process is determined by a temperature-independent barrier, which may be related to structural reorganisations of the Au surface and/or to charge redistributions in the strongly bound innermost ion layer. This journal is © the Owner Societies 2012

  4. Area of Interest 1, CO2 at the Interface. Nature and Dynamics of the Reservoir/Caprock Contact and Implications for Carbon Storage Performance

    Energy Technology Data Exchange (ETDEWEB)

    Mozley, Peter [New Mexico Institute Of Mining And Technology, Socorro, NM (United States); Evans, James [New Mexico Institute Of Mining And Technology, Socorro, NM (United States); Dewers, Thomas [New Mexico Institute Of Mining And Technology, Socorro, NM (United States)

    2014-10-31

    We examined the influence of geologic features present at the reservoir/caprock interface on the transmission of supercritical CO2 into and through caprock. We focused on the case of deformation-band faults in reservoir lithologies that intersect the interface and transition to opening-mode fractures in caprock lithologies. Deformation-band faults are exceeding common in potential CO2 injection units and our fieldwork in Utah indicates that this sort of transition is common. To quantify the impact of these interface features on flow and transport we first described the sedimentology and permeability characteristics of selected sites along the Navajo Sandstone (reservoir lithology) and Carmel Formation (caprock lithology) interface, and along the Slickrock Member (reservoir lithology) and Earthy Member (caprock lithology) of the Entrada Sandstone interface, and used this information to construct conceptual permeability models for numerical analysis. We then examined the impact of these structures on flow using single-phase and multiphase numerical flow models for these study sites. Key findings include: (1) Deformation-band faults strongly compartmentalize the reservoir and largely block cross-fault flow of supercritical CO2. (2) Significant flow of CO2 through the fractures is possible, however, the magnitude is dependent on the small-scale geometry of the contact between the opening-mode fracture and the deformation band fault. (3) Due to the presence of permeable units in the caprock, caprock units are capable of storing significant volumes of CO2, particularly when the fracture network does not extend all the way through the caprock. The large-scale distribution of these deformation-bandfault-to-opening-mode-fractures is related to the curvature of the beds, with greater densities of fractures in high curvature regions. We also examined core and outcrops from the Mount Simon Sandstone and Eau Claire

  5. Dynamic contrast-enhanced MR imaging of endometrial cancer. Optimizing the imaging delay for tumour-myometrium contrast

    International Nuclear Information System (INIS)

    Park, Sung Bin; Moon, Min Hoan; Sung, Chang Kyu; Oh, Sohee; Lee, Young Ho

    2014-01-01

    To investigate the optimal imaging delay time of dynamic contrast-enhanced magnetic resonance (MR) imaging in women with endometrial cancer. This prospective single-institution study was approved by the institutional review board, and informed consent was obtained from the participants. Thirty-five women (mean age, 54 years; age range, 29-66 years) underwent dynamic contrast-enhanced MR imaging with a temporal resolution of 25-40 seconds. The signal intensity difference ratios between the myometrium and endometrial cancer were analyzed to investigate the optimal imaging delay time using single change-point analysis. The optimal imaging delay time for appropriate tumour-myometrium contrast ranged from 31.7 to 268.1 seconds. The median optimal imaging delay time was 91.3 seconds, with an interquartile range of 46.2 to 119.5 seconds. The median signal intensity difference ratios between the myometrium and endometrial cancer were 0.03, with an interquartile range of -0.01 to 0.06, on the pre-contrast MR imaging and 0.20, with an interquartile range of 0.15 to 0.25, on the post-contrast MR imaging. An imaging delay of approximately 90 seconds after initiating contrast material injection may be optimal for obtaining appropriate tumour-myometrium contrast in women with endometrial cancer. (orig.)

  6. (68)Ga-PSMA-11 dynamic PET/CT imaging in biochemical relapse of prostate cancer.

    Science.gov (United States)

    Sachpekidis, C; Eder, M; Kopka, K; Mier, W; Hadaschik, B A; Haberkorn, U; Dimitrakopoulou-Strauss, A

    2016-07-01

    We aim to investigate the pharmacokinetics and distribution of the recently clinically introduced radioligand (68)Ga-PSMA-11 in men with recurrent prostate cancer (PC) by means of dynamic and whole-body PET/CT. The correlation between PSA levels and (68)Ga-PSMA-11 PET parameters is also investigated. 31 patients with biochemical failure after primary PC treatment with curative intent (median age 71.0 years) were enrolled in the analysis. The median PSA value was 2.0 ng/mL (range = 0.1 - 130.0 ng/mL) and the median Gleason score was 7 (range = 5 - 9). 8/31 (25.8 %) of the included patients had a PSA value dynamic PET/CT (dPET/CT) scanning (60 min) of the pelvis and lower abdomen as well as whole-body PET/CT with (68)Ga-PSMA-11. dPET/CT assessment was based on qualitative evaluation, SUV calculation, and quantitative analysis based on a two-tissue compartment model and a non-compartmental approach leading to the extraction of fractal dimension (FD). 22/31 patients (71.0 %) were (68)Ga-PSMA-11-positive, while 9/31 (29.0 %) patients were (68)Ga-PSMA-11-negative. The median PSA value in the (68)Ga-PSMA-11-positive group was significantly higher (median = 2.35 ng/mL; range = 0.19 - 130.0 ng/mL) than in the (68)Ga-PSMA-11-negative group (median value: 0.34 ng/mL; range = 0.10 - 4.20 ng/mL). A total of 76 lesions were semi-quantitatively evaluated. PC recurrence-associated lesions demonstrated a mean SUVaverage = 12.4 (median = 9.0; range = 2.2 - 84.5) and mean SUVmax = 18.8 (median = 14.1; range = 3.1 - 120.3). Dynamic PET/CT studies of the pelvis revealed the following mean values for the PC recurrence-suspicious lesions: K1 = 0.26, k3 = 0.30, influx = 0.14 and FD = 1.24. Time-activity curves derived from PC-recurrence indicative lesions revealed an increasing (68)Ga-PSMA-11 accumulation during dynamic PET acquisition. Correlation analysis revealed a moderate, but significant, correlation between PSA

  7. Superconductivity at disordered interfaces

    International Nuclear Information System (INIS)

    Simanek, E.

    1979-01-01

    The increase of the superconducting transition temperature Tsub(c) due to the tunneling of conduction electrons into negative-u centers at a disordered metal-semiconductor interface is calculated. The strong dependence of the experimental increase of Tsub(c) on the Fermi energy of the metal is accounted for by the polaronic reduction of the tunneling matrix elements. The latter reduction is dynamically suppressed by the decreasing lifetime of the localized state as Esub(F) increases. The theoretical enhancement is sufficiently strong to explain the increase of Tsub(c) observed in eutectic alloys. (author)

  8. Museets interface

    DEFF Research Database (Denmark)

    Pold, Søren

    2007-01-01

    Søren Pold gør sig overvejelser med udgangspunkt i museumsprojekterne Kongedragter.dk og Stigombord.dk. Han argumenterer for, at udviklingen af internettets interfaces skaber nye måder at se, forstå og interagere med kulturen på. Brugerne får nye medievaner og perceptionsmønstre, der må medtænkes i...... tilrettelæggelsen af den fremtidige formidling. Samtidig får museets genstande en ny status som flygtige ikoner i det digitale rum, og alt i alt inviterer det til, at museerne kan forholde sig mere åbent og eksperimenterende til egen praksis og rolle som kulturinstitution....

  9. Differentiation of prostate cancer from normal prostate tissue in an animal model: conventional MRI and dynamic contrast-enhanced MRI

    International Nuclear Information System (INIS)

    Gemeinhardt, O.; Prochnow, D.; Taupitz, M.; Hamm, B.; Beyersdorff, D.; Luedemann, L.; Abramjuk, C.

    2005-01-01

    Purpose: to differentiate orthotopically implanted prostate cancer from normal prostate tissue using magnetic resonance imaging (MRI) and Gd-DTPA-BMA-enhanced dynamic MRI in the rat model. Material and methods: tumors were induced in 15 rats by orthotopic implantation of G subline Dunning rat prostatic tumor cells. MRI was performed 56 to 60 days after tumor cell implantation using T1-weighted spin-echo, T2-weighted turbo SE sequences, and a 2D FLASH sequence for the contrast medium based dynamic study. The interstitial leakage volume, normalized permeability and the permeability surface area product of tumor and healthy prostate were determined quantitatively using a pharmacokinetic model. The results were confirmed by histologic examination. Results: axial T2-weighted TSE images depicted low-intensity areas suspicious for tumor in all 15 animals. The mean tumor volume was 46.5 mm3. In the dynamic study, the suspicious areas in all animals displayed faster and more pronounced signal enhancement than surrounding prostate tissue. The interstitial volume and the permeability surface area product of the tumors increased significantly by 420% (p<0.001) and 424% (p<0.001), respectively, compared to normal prostate tissue, while no significant difference was seen for normalized permeability alone. Conclusion: the results of the present study demonstrate that quantitative analysis of contrast-enhanced dynamic MRI data enables differentiation of small, slowly growing orthotopic prostate cancer from normal prostate tissue in the rat model. (orig.)

  10. Subendometrial enhancement and peritumoral enhancement for assessing endometrial cancer on dynamic contrast enhanced MR imaging

    International Nuclear Information System (INIS)

    Fujii, Shinya; Kido, Aki; Baba, Tsukasa; Fujimoto, Koji; Daido, Sayaka; Matsumura, Noriomi; Konishi, Ikuo; Togashi, Kaori

    2015-01-01

    Highlights: •We have assessed the peritumoral enhancement (PTE), which mimics SEE on DCE. •We evaluated the diagnostic accuracy of SEE for the myometrial invasion and the frequency of PTE. •We assessed the relationship between these enhancements and important pathologic factors. •PTE Type 1 is the main factor causing the overestimation of myometrial invasion using SEE on DCE. •PTE Type 2 correlates the myometrial invasion and may play an important role in the diagnosis of LVSI. -- Abstract: Objectives: To evaluate the diagnostic accuracy of subendometrial enhancement (SEE) in assessing the myometrial invasion in endometrial cancer, the frequency and clinical significance of peritumoral enhancement (PTE) on dynamic contrast enhanced (DCE) imaging. Materials and methods: MR images of 147 patients with endometrial cancer were retrospectively analyzed for intact SEE and PTEs: Type 1, a focal early enhancement peritumorally, and Type 2, an irregular thin-layered early intense enhancement peritumorally. Two radiologists independently assessed intact SEE and PTEs on DCE imaging and compared the lesions by the presence and depth of myometrial invasion, grade, lymphovascular space involvement (LVSI), and lymph node metastasis. The relationship between SEE, PTEs, and each factor was analyzed using univariate and multivariate analyses. The sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and diagnostic accuracy were calculated for SEE. Results: The sensitivity, specificity, PPV, NPV and diagnostic accuracy for myometrial invasion based on SEE disruption on DCE were 96.6%, 32.1–46.4%, 85.8–88.5%, 69.2–76.5%, and 84.4–87.1%. According to multivariate analysis, SEE significantly predicted myometrial invasion (p < 0.0001). PTE Type 2 significantly predicted myometrial invasion presence (p < 0.05) and depth (p < 0.01). Conclusion: Diagnosis of myometrial invasion only by using SEE might be difficult on DCE-MRI due to the

  11. Subendometrial enhancement and peritumoral enhancement for assessing endometrial cancer on dynamic contrast enhanced MR imaging

    Energy Technology Data Exchange (ETDEWEB)

    Fujii, Shinya [Division of Radiology, Department of Pathophysiological and Therapeutic Science, Faculty of Medicine, Tottori University, Yonago (Japan); Department of Diagnostic Imaging and Nuclear Medicine, Graduate School of Medicine, Kyoto University, Kyoto (Japan); Kido, Aki, E-mail: akikido@kuhp.kyoto-u.ac.jp [Department of Diagnostic Imaging and Nuclear Medicine, Graduate School of Medicine, Kyoto University, Kyoto (Japan); Baba, Tsukasa [Departments of Gynecology and Obstetrics, Graduate School of Medicine, Kyoto University, Kyoto (Japan); Fujimoto, Koji; Daido, Sayaka [Department of Diagnostic Imaging and Nuclear Medicine, Graduate School of Medicine, Kyoto University, Kyoto (Japan); Matsumura, Noriomi; Konishi, Ikuo [Departments of Gynecology and Obstetrics, Graduate School of Medicine, Kyoto University, Kyoto (Japan); Togashi, Kaori [Department of Diagnostic Imaging and Nuclear Medicine, Graduate School of Medicine, Kyoto University, Kyoto (Japan)

    2015-04-15

    Highlights: •We have assessed the peritumoral enhancement (PTE), which mimics SEE on DCE. •We evaluated the diagnostic accuracy of SEE for the myometrial invasion and the frequency of PTE. •We assessed the relationship between these enhancements and important pathologic factors. •PTE Type 1 is the main factor causing the overestimation of myometrial invasion using SEE on DCE. •PTE Type 2 correlates the myometrial invasion and may play an important role in the diagnosis of LVSI. -- Abstract: Objectives: To evaluate the diagnostic accuracy of subendometrial enhancement (SEE) in assessing the myometrial invasion in endometrial cancer, the frequency and clinical significance of peritumoral enhancement (PTE) on dynamic contrast enhanced (DCE) imaging. Materials and methods: MR images of 147 patients with endometrial cancer were retrospectively analyzed for intact SEE and PTEs: Type 1, a focal early enhancement peritumorally, and Type 2, an irregular thin-layered early intense enhancement peritumorally. Two radiologists independently assessed intact SEE and PTEs on DCE imaging and compared the lesions by the presence and depth of myometrial invasion, grade, lymphovascular space involvement (LVSI), and lymph node metastasis. The relationship between SEE, PTEs, and each factor was analyzed using univariate and multivariate analyses. The sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and diagnostic accuracy were calculated for SEE. Results: The sensitivity, specificity, PPV, NPV and diagnostic accuracy for myometrial invasion based on SEE disruption on DCE were 96.6%, 32.1–46.4%, 85.8–88.5%, 69.2–76.5%, and 84.4–87.1%. According to multivariate analysis, SEE significantly predicted myometrial invasion (p < 0.0001). PTE Type 2 significantly predicted myometrial invasion presence (p < 0.05) and depth (p < 0.01). Conclusion: Diagnosis of myometrial invasion only by using SEE might be difficult on DCE-MRI due to the

  12. Synchrotron radiation x-ray photoelectron spectroscopy study on the interface chemistry of high-k PrxAl2-xO3 (x=0-2) dielectrics on TiN for dynamic random access memory applications

    Science.gov (United States)

    Schroeder, T.; Lupina, G.; Sohal, R.; Lippert, G.; Wenger, Ch.; Seifarth, O.; Tallarida, M.; Schmeisser, D.

    2007-07-01

    Engineered dielectrics combined with compatible metal electrodes are important materials science approaches to scale three-dimensional trench dynamic random access memory (DRAM) cells. Highly insulating dielectrics with high dielectric constants were engineered in this study on TiN metal electrodes by partly substituting Al in the wide band gap insulator Al2O3 by Pr cations. High quality PrAlO3 metal-insulator-metal capacitors were processed with a dielectric constant of 19, three times higher than in the case of Al2O3 reference cells. As a parasitic low dielectric constant interface layer between PrAlO3 and TiN limits the total performance gain, a systematic nondestructive synchrotron x-ray photoelectron spectroscopy study on the interface chemistry of PrxAl2-xO3 (x =0-2) dielectrics on TiN layers was applied to unveil its chemical origin. The interface layer results from the decreasing chemical reactivity of PrxAl2-xO3 dielectrics with increasing Pr content x to reduce native Ti oxide compounds present on unprotected TiN films. Accordingly, PrAlO3 based DRAM capacitors require strict control of the surface chemistry of the TiN electrode, a parameter furthermore of importance to engineer the band offsets of PrxAl2-xO3/TiN heterojunctions.

  13. Histopathologic diversity of gastric cancers: Relationship between enhancement pattern on dynamic contrast-enhanced CT and histological type.

    Science.gov (United States)

    Tsurumaru, Daisuke; Miyasaka, Mitsutoshi; Muraki, Toshio; Nishie, Akihiro; Asayama, Yoshiki; Oki, Eiji; Oda, Yoshinao; Honda, Hiroshi

    2017-12-01

    To evaluate the diagnostic value of contrast-enhanced computed tomography gastrography (CE-CTG) to predict the histological type of gastric cancer. We analyzed 47 consecutive patients with resectable advanced gastric cancer preoperatively evaluated by multiphasic dynamic contrast-enhanced CT. Two radiologists independently reviewed the CT images and they determined the peak enhancement phase, and then measured the CT attenuation value of the gastric lesion for each phase. The histological types of gastric cancers were assigned to three groups as differentiated-type, undifferentiated-type, and mixed-type. We compared the peak enhancement phase of the three types and compared the CT attenuation values in each phase. The peak enhancement was significantly different between the three types of gastric cancers for both readers (reader 1, p=0.001; reader 2, p=0.009); most of the undifferentiated types had peak enhancement in the delayed phase. The CT attenuation values of undifferentiated type were significantly higher than those of differentiated or mixed type in the delayed phase according to both readers (reader 1, p=0.002; reader 2, p=0.004). CE-CTG could provide helpful information in diagnosing the histological type of gastric cancers preoperatively. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. The HEASARC graphical user interface

    Science.gov (United States)

    White, N.; Barrett, P.; Jacobs, P.; Oneel, B.

    1992-01-01

    An OSF/Motif-based graphical user interface has been developed to facilitate the use of the database and data analysis software packages available from the High Energy Astrophysics Science Archive Research Center (HEASARC). It can also be used as an interface to other, similar, routines. A small number of tables are constructed to specify the possible commands and command parameters for a given set of analysis routines. These tables can be modified by a designer to affect the appearance of the interface screens. They can also be dynamically changed in response to parameter adjustments made while the underlying program is running. Additionally, a communication protocol has been designed so that the interface can operate locally or across a network. It is intended that this software be able to run on a variety of workstations and X terminals.

  15. PREFACE: Water at interfaces Water at interfaces

    Science.gov (United States)

    Gallo, P.; Rovere, M.

    2010-07-01

    scales. Silicalite and tobermorite, a layered calcio-silicate model of cement and Vycor are analyzed. Gordillo and Martí consider structural and dynamical properties of water confined or close to carbon nanotubes or inside a slit pore of a single graphene sheet. Jedlovszky et al introduce a new method to determine the molecules located right at the boundary of two phases in a computer simulation. The new method is applied to the analysis of the interface of water with different apolar phases. Melchionna et al consider phenomena related to water in contact with thermophilic protein interfaces. In particular, they discuss the role of water in stabilizing these proteins. Rotenberg et al report results on the structure and dynamics of water at a clay surface. They analyze, in particular, the influence on the H-bond network of the surface oxygens and ions and investigate the surface H-bond formation and dissociation dynamics. Smirnov and Bougeard present examples of the spatial organization of molecules and of the short- and long-time dynamical behaviour of water confined in the pores of crystalline aluminosilicates, such as zeolites and clays, and in nanostructured materials. The last group opens with Sulpizi and Sprik who present density functional calculations of the dissociation constant of liquid water, implemented with a proton insertion/removal method. Jung and Marcus consider, more specifically, the properties of water in organic catalysis and discuss theoretical models and results obtained with quantum mechanical calculations. As organizers of the CECAM workshop 'Modeling and Simulation of Water at Interfaces from Ambient to Supercooled Conditions' we would like to thank CECAM, ESF-Simbioma, Wanda Andreoni, Emilie Bernard and Jordi Brusa. As guest editors of this special issue we would like to thank Gerhard Kahl and Philip Semple.

  16. Transport mechanisms and wetting dynamics in molecularly thin films of long-chain alkanes at solid/vapour interface : relation to the solid-liquid phase transition

    OpenAIRE

    Lazar, Paul

    2005-01-01

    Wetting and phase transitions play a very important role our daily life. Molecularly thin films of long-chain alkanes at solid/vapour interfaces (e.g. C30H62 on silicon wafers) are very good model systems for studying the relation between wetting behaviour and (bulk) phase transitions. Immediately above the bulk melting temperature the alkanes wet partially the surface (drops). In this temperature range the substrate surface is covered with a molecularly thin ordered, solid-like alkane film (...

  17. Nanoparticle Assemblies at Fluid Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Russell, Thomas P. [Univ. of Massachusetts, Amherst, MA (United States). Dept. of Polymer Science and Engineering

    2015-03-10

    A systematic study of the structure and dynamics of nanoparticles (NP) and NP-surfactants was performed. The ligands attached to both the NPs and NP-surfactants dictate the manner in which the nanoscopic materials assemble at fluid interfaces. Studies have shown that a single layer of the nanoscpic materials form at the interface to reduce the interactions between the two immiscible fluids. The shape of the NP is, also, important, where for spherical particles, a disordered, liquid-like monolayer forms, and, for nanorods, ordered domains at the interface is found and, if the monolayers are compressed, the orientation of the nanorods with respect to the interface can change. By associating end-functionalized polymers to the NPs assembled at the interface, NP-surfactants are formed that increase the energetic gain in segregating each NP at the interface which allows the NP-surfactants to jam at the interface when compressed. This has opened the possibility of structuring the two liquids by freezing in shape changes of the liquids.

  18. A feasibility study of dynamic adaptive radiotherapy for nonsmall cell lung cancer

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Minsun, E-mail: mk688@uw.edu [Department of Radiation Oncology, University of Washington, Seattle, Washington 98195-6043 (United States); Phillips, Mark H. [Departments of Radiation Oncology and Neurological Surgery, University of Washington, Seattle, Washington 98195-6043 (United States)

    2016-05-15

    Purpose: The final state of the tumor at the end of a radiotherapy course is dependent on the doses given in each fraction during the treatment course. This study investigates the feasibility of using dynamic adaptive radiotherapy (DART) in treating lung cancers assuming CBCT is available to observe midtreatment tumor states. DART adapts treatment plans using a dynamic programming technique to consider the expected changes of the tumor in the optimization process. Methods: DART is constructed using a stochastic control formalism framework. It minimizes the total expected number of tumor cells at the end of a treatment course, which is equivalent to maximizing tumor control probability, subject to the uncertainty inherent in the tumor response. This formulation allows for nonstationary dose distributions as well as nonstationary fractional doses as needed to achieve a series of optimal plans that are conformal to the tumor over time, i.e., spatiotemporally optimal plans. Sixteen phantom cases with various sizes and locations of tumors and organs-at-risk (OAR) were generated using in-house software. Each case was planned with DART and conventional IMRT prescribing 60 Gy in 30 fractions. The observations of the change in the tumor volume over a treatment course were simulated using a two-level cell population model. Monte Carlo simulations of the treatment course for each case were run to account for uncertainty in the tumor response. The same OAR dose constraints were applied for both methods. The frequency of replanning was varied between 1, 2, 5 (weekly), and 29 times (daily). The final average tumor dose and OAR doses have been compared to quantify the potential dosimetric benefits of DART. Results: The average tumor max, min, mean, and D95 doses using DART relative to these using conventional IMRT were 124.0%–125.2%, 102.1%–114.7%, 113.7%–123.4%, and 102.0%–115.9% (range dependent on the frequency of replanning). The average relative maximum doses for the

  19. The integrin alphav beta3 increases cellular stiffness and cytoskeletal remodeling dynamics to facilitate cancer cell invasion

    Science.gov (United States)

    Mierke, Claudia Tanja

    2013-01-01

    The process of cancer cell invasion through the extracellular matrix (ECM) of connective tissue plays a prominent role in tumor progression and is based fundamentally on biomechanics. Cancer cell invasion usually requires cell adhesion to the ECM through the cell-matrix adhesion receptors integrins. The expression of the αvβ3 integrin is increased in several tumor types and is consistently associated with increased metastasis formation in patients. The hypothesis was that the αvβ3 integrin expression increases the invasiveness of cancer cells through increased cellular stiffness, and increased cytoskeletal remodeling dynamics. Here, the invasion of cancer cells with different αvβ3 integrin expression levels into dense three-dimensional (3D) ECMs has been studied. Using a cell sorter, two subcell lines expressing either high or low amounts of αvβ3 integrins (αvβ3high or αvβ3low cells, respectively) have been isolated from parental MDA-MB-231 breast cancer cells. αvβ3high cells showed a threefold increased cell invasion compared to αvβ3low cells. Similar results were obtained for A375 melanoma, 786-O kidney and T24 bladder carcinoma cells, and cells in which the β3 integrin subunit was knocked down using specific siRNA. To investigate whether contractile forces are essential for αvβ3 integrin-mediated increased cellular stiffness and subsequently enhanced cancer cell invasion, invasion assays were performed in the presence of myosin light chain kinase inhibitor ML-7 and Rho kinase inhibitor Y27632. Indeed, cancer cell invasiveness was reduced after addition of ML-7 and Y27632 in αvβ3high cells but not in αvβ3low cells. Moreover, after addition of the contractility enhancer calyculin A, an increase in pre-stress in αvβ3low cells was observed, which enhanced cellular invasiveness. In addition, inhibition of the Src kinase, STAT3 or Rac1 strongly reduced the invasiveness of αvβ3high cells, whereas the invasiveness of β3 specific knock

  20. The integrin alphav beta3 increases cellular stiffness and cytoskeletal remodeling dynamics to facilitate cancer cell invasion

    International Nuclear Information System (INIS)

    Mierke, Claudia Tanja

    2013-01-01

    The process of cancer cell invasion through the extracellular matrix (ECM) of connective tissue plays a prominent role in tumor progression and is based fundamentally on biomechanics. Cancer cell invasion usually requires cell adhesion to the ECM through the cell-matrix adhesion receptors integrins. The expression of the αvβ3 integrin is increased in several tumor types and is consistently associated with increased metastasis formation in patients. The hypothesis was that the αvβ3 integrin expression increases the invasiveness of cancer cells through increased cellular stiffness, and increased cytoskeletal remodeling dynamics. Here, the invasion of cancer cells with different αvβ3 integrin expression levels into dense three-dimensional (3D) ECMs has been studied. Using a cell sorter, two subcell lines expressing either high or low amounts of αvβ3 integrins (αvβ3 high or αvβ3 low cells, respectively) have been isolated from parental MDA-MB-231 breast cancer cells. αvβ3 high cells showed a threefold increased cell invasion compared to αvβ3 low cells. Similar results were obtained for A375 melanoma, 786-O kidney and T24 bladder carcinoma cells, and cells in which the β3 integrin subunit was knocked down using specific siRNA. To investigate whether contractile forces are essential for αvβ3 integrin-mediated increased cellular stiffness and subsequently enhanced cancer cell invasion, invasion assays were performed in the presence of myosin light chain kinase inhibitor ML-7 and Rho kinase inhibitor Y27632. Indeed, cancer cell invasiveness was reduced after addition of ML-7 and Y27632 in αvβ3 high cells but not in αvβ3 low cells. Moreover, after addition of the contractility enhancer calyculin A, an increase in pre-stress in αvβ3 low cells was observed, which enhanced cellular invasiveness. In addition, inhibition of the Src kinase, STAT3 or Rac1 strongly reduced the invasiveness of αvβ3 high cells, whereas the invasiveness of β3 specific knock

  1. A dynamical systems model for combinatorial cancer therapy enhances oncolytic adenovirus efficacy by MEK-inhibition.

    Science.gov (United States)

    Bagheri, Neda; Shiina, Marisa; Lauffenburger, Douglas A; Korn, W Michael

    2011-02-01

    Oncolytic adenoviruses, such as ONYX-015, have been tested in clinical trials for currently untreatable tumors, but have yet to demonstrate adequate therapeutic efficacy. The extent to which viruses infect targeted cells determines the efficacy of this approach but many tumors down-regulate the Coxsackievirus and Adenovirus Receptor (CAR), rendering them less susceptible to infection. Disrupting MAPK pathway signaling by pharmacological inhibition of MEK up-regulates CAR expression, offering possible enhanced adenovirus infection. MEK inhibition, however, interferes with adenovirus replication due to resulting G1-phase cell cycle arrest. Therefore, enhanced efficacy will depend on treatment protocols that productively balance these competing effects. Predictive understanding of how to attain and enhance therapeutic efficacy of combinatorial treatment is difficult since the effects of MEK inhibitors, in conjunction with adenovirus/cell interactions, are complex nonlinear dynamic processes. We investigated combinatorial treatment strategies using a mathematical model that predicts the impact of MEK inhibition on tumor cell proliferation, ONYX-015 infection, and oncolysis. Specifically, we fit a nonlinear differential equation system to dedicated experimental data and analyzed the resulting simulations for favorable treatment strategies. Simulations predicted enhanced combinatorial therapy when both treatments were applied simultaneously; we successfully validated these predictions in an ensuing explicit test study. Further analysis revealed that a CAR-independent mechanism may be responsible for amplified virus production and cell death. We conclude that integrated computational and experimental analysis of combinatorial therapy provides a useful means to identify treatment/infection protocols that yield clinically significant oncolysis. Enhanced oncolytic therapy has the potential to dramatically improve non-surgical cancer treatment, especially in locally advanced

  2. NMR studies of the molecules dynamics to the solid-liquid interfaces: from graded porous materials to oil rocks; Etudes RMN de la dynamique des molecules aux interfaces solide-liquide: des materiaux poreux calibres aux roches petroliferes

    Energy Technology Data Exchange (ETDEWEB)

    Godefroy, S

    2001-11-01

    Low field NMR relaxation for laboratory or in-situ applications provides critical information for oil recovery such as porosity, saturation, and permeability of rocks. In addition, pore size distribution and wettability can also be obtained in some cases. The technique relies on the measurement of proton longitudinal (T{sub 1}) or transverse (T{sub 2}) nuclear relaxation times. For better predictions, the surface micro-dynamics and the chemical properties of the liquids entrapped in the pore space are important and must be characterized. It is well known that the NMR relaxation is enhanced by the paramagnetic impurities at the pore surface but many other parameters influence the relaxation time distributions. These parameters are used to derive the petrophysical properties of the rocks. We propose here an original method to probe the dynamics of water and oil at the pore surface. In the present study, we used both nuclear relaxation at 2.2 MHz and field cycling Nuclear Magnetic Relaxation Dispersion (NMRD) techniques. We applied these two techniques to different kinds of water or oil saturated macroporous media (grain packings, outcrop and reservoir rocks with SiO{sub 2} or CaCO{sub 3} surfaces). We studied the dependence of NMR relaxation on pore size, magnetic field and temperature. Varying the pore size and the surface density of paramagnetic impurities of water saturated grain packings allowed experimental evidence for the two limiting regimes of the water relaxation in pores (surface- and diffusion-limited regimes). NMRD technique (evolution of 1/T{sub 1} with the magnetic field) allowed us to probe liquid surface dynamics in water or oil fully saturated grain packing, outcrop rocks or reservoir rocks (water- and oil-wet surfaces). We evidenced a two-dimensional molecular surface diffusion and directly estimated important parameters such as correlation times, residence times and molecular self-diffusion on the surface. Finally, we proved that the temperature

  3. Interfaces habladas

    Directory of Open Access Journals (Sweden)

    María Teresa Soto Sanfiel

    2012-04-01

    Full Text Available Este artículo describe y piensa al fenómeno de las Interfaces habladas (IH desde variados puntos de vista y niveles de análisis. El texto se ha concebido con los objetivos específicos de: 1.- procurar una visión panorámica de aspectos de la producción y consumo comunicativo de las IH; 2.- ofrecer recomendaciones para su creación y uso eficaz, y 3.- llamar la atención sobre su proliferación e inspirar su estudio desde la comunicación. A pesar de la creciente presencia de las IF en nues-tras vidas cotidianas, hay ausencia de textos que las caractericen y analicen por sus aspectos comunicativos. El trabajo es pertinente porque el fenómeno significa un cambio respecto a estadios comunica-tivos precedentes con consecuencias en las concepciones intelectuales y emocionales de los usuarios. La proliferación de IH nos abre a nue-vas realidades comunicativas: hablamos con máquinas.

  4. Enhanced resting-state dynamics of the hemoglobin signal as a novel biomarker for detection of breast cancer

    Energy Technology Data Exchange (ETDEWEB)

    Graber, Harry L., E-mail: harry.graber@downstate.edu; Xu, Yong; Barbour, Randall L. [SUNY Downstate Medical Center, Brooklyn, New York 11203 (United States); NIRx Medical Technologies, LLC, Glen Head, New York 11545 (United States); Al abdi, Rabah [Department of Biomedical Engineering, Jordan University of Science and Technology, Irbid 22110 (Jordan); Asarian, Armand P.; Pappas, Peter J. [The Brooklyn Hospital Center, Brooklyn, New York 11201 (United States); Dresner, Lisa [SUNY Downstate Medical Center, Brooklyn, New York 11203 (United States); Patel, Naresh [Kaiser Permanente-Modesto Medical Center, Modesto, California 95356 (United States); Jagarlamundi, Kuppuswamy [Sarah Bush Lincoln Regional Cancer Center, 1000 Health Center Drive, Mattoon, Illinois 61938 (United States); Solomon, William B. [Maimonides Medical Center, Brooklyn, New York 11219 (United States)

    2015-11-15

    Purpose: The work presented here demonstrates an application of diffuse optical tomography (DOT) to the problem of breast-cancer diagnosis. The potential for using spatial and temporal variability measures of the hemoglobin signal to identify useful biomarkers was studied. Methods: DOT imaging data were collected using two instrumentation platforms the authors developed, which were suitable for exploring tissue dynamics while performing a simultaneous bilateral exam. For each component of the hemoglobin signal (e.g., total, oxygenated), the image time series was reduced to eight scalar metrics that were affected by one or more dynamic properties of the breast microvasculature (e.g., average amplitude, amplitude heterogeneity, strength of spatial coordination). Receiver-operator characteristic (ROC) analyses, comparing groups of subjects with breast cancer to various control groups (i.e., all noncancer subjects, only those with diagnosed benign breast pathology, and only those with no known breast pathology), were performed to evaluate the effect of cancer on the magnitudes of the metrics and of their interbreast differences and ratios. Results: For women with known breast cancer, simultaneous bilateral DOT breast measures reveal a marked increase in the resting-state amplitude of the vasomotor response in the hemoglobin signal for the affected breast, compared to the contralateral, noncancer breast. Reconstructed 3D spatial maps of observed dynamics also show that this behavior extends well beyond the tumor border. In an effort to identify biomarkers that have the potential to support clinical aims, a group of scalar quantities extracted from the time series measures was systematically examined. This analysis showed that many of the quantities obtained by computing paired responses from the bilateral scans (e.g., interbreast differences, ratios) reveal statistically significant differences between the cancer-positive and -negative subject groups, while the

  5. Enhanced resting-state dynamics of the hemoglobin signal as a novel biomarker for detection of breast cancer

    International Nuclear Information System (INIS)

    Graber, Harry L.; Xu, Yong; Barbour, Randall L.; Al abdi, Rabah; Asarian, Armand P.; Pappas, Peter J.; Dresner, Lisa; Patel, Naresh; Jagarlamundi, Kuppuswamy; Solomon, William B.

    2015-01-01

    Purpose: The work presented here demonstrates an application of diffuse optical tomography (DOT) to the problem of breast-cancer diagnosis. The potential for using spatial and temporal variability measures of the hemoglobin signal to identify useful biomarkers was studied. Methods: DOT imaging data were collected using two instrumentation platforms the authors developed, which were suitable for exploring tissue dynamics while performing a simultaneous bilateral exam. For each component of the hemoglobin signal (e.g., total, oxygenated), the image time series was reduced to eight scalar metrics that were affected by one or more dynamic properties of the breast microvasculature (e.g., average amplitude, amplitude heterogeneity, strength of spatial coordination). Receiver-operator characteristic (ROC) analyses, comparing groups of subjects with breast cancer to various control groups (i.e., all noncancer subjects, only those with diagnosed benign breast pathology, and only those with no known breast pathology), were performed to evaluate the effect of cancer on the magnitudes of the metrics and of their interbreast differences and ratios. Results: For women with known breast cancer, simultaneous bilateral DOT breast measures reveal a marked increase in the resting-state amplitude of the vasomotor response in the hemoglobin signal for the affected breast, compared to the contralateral, noncancer breast. Reconstructed 3D spatial maps of observed dynamics also show that this behavior extends well beyond the tumor border. In an effort to identify biomarkers that have the potential to support clinical aims, a group of scalar quantities extracted from the time series measures was systematically examined. This analysis showed that many of the quantities obtained by computing paired responses from the bilateral scans (e.g., interbreast differences, ratios) reveal statistically significant differences between the cancer-positive and -negative subject groups, while the

  6. Photo-dynamic therapy (pdt) for skin cancer using a xenon arc lamp with interference filters

    International Nuclear Information System (INIS)

    Hagekyriakou, J.

    2004-01-01

    Full text: Phototherapy involves the production of photochemical reactions in cells by the direct action of light, including Ultra Violet, leading to biological effects, including cell death. Photo Dynamic Therapy involves the application of light, at wavelengths and intensity which has no biological effects, in combination with a photosensitizing compound, which is biologically inert in the absence of light, which once located in cells, can produce cellular damage when activated by light of certain wavelengths. The active compound produced during PDT is singlet Oxygen which has a half life of 3 microseconds. This necessitates the use of very powerful light sources, such as lasers, in order to achieve treatment delivery within a reasonable time, say minutes. Even though PDT is very effective in the treatment of skin cancer using topically applied photosensitizing drugs, the cost of powerful lasers, required to produce light in the red part of the spectrum, has been prohibitively expensive for widespread application of the above technique. A 300 Watt Xenon arc light source, with tuneable wavelength and bandwidth, used predominantly for Forensic Science applications, manufactured by Rofin Australia Pty, Ltd, has been modified by the manufacturer, boosting the power to 500 Watts. A group of Interference filters have been specifically made to facilitate irradiation at 670nm, 620nm and 600 nm, at relatively narrow bandwidth, typically 50 nm. This would provide adequate penetration of the light, for a variety of skin cancers, depending on the thickness of the lesion and the skin type involved. A relatively broad band Ultra Violet interference filter has also been inserted in the instrument for observation of Fluorescence of the lesion prior to treatment, as an indicator of photosensitizing drug uptake by the lesion involved. Patients with skin cancers such as Basal Cell Carcinoma (BCC) and Paget's Extramammary disease were treated at the Peter MacCallum Cancer Centre

  7. Molecular Modeling, Docking, Dynamics and simulation of Gefitinib and its derivatives with EGFR in Non-Small Cell Lung Cancer.

    Science.gov (United States)

    Reddy, Pulakuntla Swetha; Lokhande, Kiran Bharat; Nagar, Shuchi; Reddy, Vaddi Damodara; Murthy, P Sushma; Swamy, K Venkateswara

    2018-02-27

    Gefitinib (lressa) is the most prescribed drug, highly effective to treat of non-small cell lung cancer; primarily it was considered targeted therapy is a kinase inhibitor. The non-small cell lung cancer caused by the mutation in the Epithelial Growth Factor Receptor (EGFR) gene, Iressa works by blocking the EGFR protein that helps the cancer cell growth. EGFR protein has lead to the development of anticancer therapeutics directed against EGFR inhibitor including Gefitinib for non-small cell lung cancer. To explore research on Gefitinib and its derivatives interaction with crystal structure EGFR to understand the better molecular insights interaction strategies. Molecular modeling of ligands (Gefitinib and its derivatives) was carried out by Avogadro software till atomic angle stable confirmation obtained. The partial charges for the ligands were assigned as per standard protocol for molecular docking. All docking simulations were performed with AutoDockVina. Virtual screening carried out based on binding energy and hydrogen bonding affinity. Molecular dynamics (MD) and Simulation EGFR was done using GROMACS 5.1.1 software to explore the interaction stability in a cell. The stable conformation for EGFR protein trajectories were captured at various time intervals 0-20ns. Few compounds screen based on high affinity as the inhibitor for EGFR may inhib