WorldWideScience

Sample records for vapor continuum model

  1. Accurate Laser Measurements of the Water Vapor Self-Continuum Absorption in Four Near Infrared Atmospheric Windows. a Test of the MT_CKD Model.

    Science.gov (United States)

    Campargue, Alain; Kassi, Samir; Mondelain, Didier; Romanini, Daniele; Lechevallier, Loïc; Vasilchenko, Semyon

    2017-06-01

    The semi empirical MT_CKD model of the absorption continuum of water vapor is widely used in atmospheric radiative transfer codes of the atmosphere of Earth and exoplanets but lacks of experimental validation in the atmospheric windows. Recent laboratory measurements by Fourier transform Spectroscopy have led to self-continuum cross-sections much larger than the MT_CKD values in the near infrared transparency windows. In the present work, we report on accurate water vapor absorption continuum measurements by Cavity Ring Down Spectroscopy (CRDS) and Optical-Feedback-Cavity Enhanced Laser Spectroscopy (OF-CEAS) at selected spectral points of the transparency windows centered around 4.0, 2.1 and 1.25 μm. The temperature dependence of the absorption continuum at 4.38 μm and 3.32 μm is measured in the 23-39 °C range. The self-continuum water vapor absorption is derived either from the baseline variation of spectra recorded for a series of pressure values over a small spectral interval or from baseline monitoring at fixed laser frequency, during pressure ramps. In order to avoid possible bias approaching the water saturation pressure, the maximum pressure value was limited to about 16 Torr, corresponding to a 75% humidity rate. After subtraction of the local water monomer lines contribution, self-continuum cross-sections, C_{S}, were determined with a few % accuracy from the pressure squared dependence of the spectra base line level. Together with our previous CRDS and OF-CEAS measurements in the 2.1 and 1.6 μm windows, the derived water vapor self-continuum provides a unique set of water vapor self-continuum cross-sections for a test of the MT_CKD model in four transparency windows. Although showing some important deviations of the absolute values (up to a factor of 4 at the center of the 2.1 μm window), our accurate measurements validate the overall frequency dependence of the MT_CKD2.8 model.

  2. Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

    Science.gov (United States)

    Ma, Qiancheng; Tipping, Richard H.

    1998-01-01

    The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multi-spectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/ml, which compared to the 4 W/m' magnitude of the greenhouse gas forcing and the 1-2 W/m' estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning

  3. Continuum methods of physical modeling continuum mechanics, dimensional analysis, turbulence

    CERN Document Server

    Hutter, Kolumban

    2004-01-01

    The book unifies classical continuum mechanics and turbulence modeling, i.e. the same fundamental concepts are used to derive model equations for material behaviour and turbulence closure and complements these with methods of dimensional analysis. The intention is to equip the reader with the ability to understand the complex nonlinear modeling in material behaviour and turbulence closure as well as to derive or invent his own models. Examples are mostly taken from environmental physics and geophysics.

  4. Temperature Dependences of Mechanisms Responsible for the Water-Vapor Continuum Absorption

    Science.gov (United States)

    Ma, Qiancheng

    2014-01-01

    The water-vapor continuum absorption plays an important role in the radiative balance in the Earth's atmosphere. It has been experimentally shown that for ambient atmospheric conditions, the continuum absorption scales quadratically with the H2O number density and has a strong, negative temperature dependence (T dependence). Over the years, there have been three different theoretical mechanisms postulated: far-wings of allowed transition lines, water dimers, and collision-induced absorption. The first mechanism proposed was the accumulation of absorptions from the far-wings of the strong allowed transition lines. Later, absorption by water dimers was proposed, and this mechanism provides a qualitative explanation for the continuum characters mentioned above. Despite the improvements in experimental data, at present there is no consensus on which mechanism is primarily responsible for the continuum absorption.

  5. Physical model for vaporization

    OpenAIRE

    Garai, Jozsef

    2006-01-01

    Based on two assumptions, the surface layer is flexible, and the internal energy of the latent heat of vaporization is completely utilized by the atoms for overcoming on the surface resistance of the liquid, the enthalpy of vaporization was calculated for 45 elements. The theoretical values were tested against experiments with positive result.

  6. Continuum and discrete pulsed cavity ring down laser absorption spectra of Br2 vapor.

    Science.gov (United States)

    Sharma, Ramesh C; Huang, Hong-Yi; Chuang, Wang-Ting; Lin, King-Chuen

    2005-07-01

    The absorption cross-sections at room temperature are reported for the first time, of Br2 vapor in overlapping bound-free and bound-bound transition of A(3)pi1u Br2. We obtained discrete absorption cross-section in the rotational structure, the continuum absorption cross-sections, and were also able to measure the absorption cross-section in separate contribution of A(3)pi1u Br2. The absorption cross-sections are increasing with increasing excitation energy in the wavelength region 510-535 nm.

  7. How do we model continuum QCD

    International Nuclear Information System (INIS)

    Cornwall, J.M.

    1986-01-01

    The nonperturbative aspects of continuum QCD are so complex that one can only hope to approach them through well-motivated models. The author reviews the general properties that any such model must have, based on the understanding of the gluon condensate in the QCD vacuum. A specific, practical model is proposed motivated by a picture of the condensate as made of thick vortex sheets self-consistently constructed from dynamically massive gluons. (author)

  8. Continuum Model for River Networks

    Science.gov (United States)

    Giacometti, Achille; Maritan, Amos; Banavar, Jayanth R.

    1995-07-01

    The effects of erosion, avalanching, and random precipitation are captured in a simple stochastic partial differential equation for modeling the evolution of river networks. Our model leads to a self-organized structured landscape and to abstraction and piracy of the smaller tributaries as the evolution proceeds. An algebraic distribution of the average basin areas and a power law relationship between the drainage basin area and the river length are found.

  9. Mesoscopic and continuum modelling of angiogenesis

    KAUST Repository

    Spill, F.

    2014-03-11

    Angiogenesis is the formation of new blood vessels from pre-existing ones in response to chemical signals secreted by, for example, a wound or a tumour. In this paper, we propose a mesoscopic lattice-based model of angiogenesis, in which processes that include proliferation and cell movement are considered as stochastic events. By studying the dependence of the model on the lattice spacing and the number of cells involved, we are able to derive the deterministic continuum limit of our equations and compare it to similar existing models of angiogenesis. We further identify conditions under which the use of continuum models is justified, and others for which stochastic or discrete effects dominate. We also compare different stochastic models for the movement of endothelial tip cells which have the same macroscopic, deterministic behaviour, but lead to markedly different behaviour in terms of production of new vessel cells. © 2014 Springer-Verlag Berlin Heidelberg.

  10. Mesoscopic and continuum modelling of angiogenesis

    KAUST Repository

    Spill, F.; Guerrero, P.; Alarcon, T.; Maini, P. K.; Byrne, H. M.

    2014-01-01

    Angiogenesis is the formation of new blood vessels from pre-existing ones in response to chemical signals secreted by, for example, a wound or a tumour. In this paper, we propose a mesoscopic lattice-based model of angiogenesis, in which processes that include proliferation and cell movement are considered as stochastic events. By studying the dependence of the model on the lattice spacing and the number of cells involved, we are able to derive the deterministic continuum limit of our equations and compare it to similar existing models of angiogenesis. We further identify conditions under which the use of continuum models is justified, and others for which stochastic or discrete effects dominate. We also compare different stochastic models for the movement of endothelial tip cells which have the same macroscopic, deterministic behaviour, but lead to markedly different behaviour in terms of production of new vessel cells. © 2014 Springer-Verlag Berlin Heidelberg.

  11. The shadow continuum : testing the records continuum model through the Djogdja Documenten and the migrated archives

    NARCIS (Netherlands)

    Karabinos, Michael Joseph

    2015-01-01

    This dissertation tests the universal suitability of the records continuum model by using two cases from the decolonization of Southeast Asia. The continuum model is a new model of records visualization invented in the 1990s that sees records as free to move throughout four ‘dimensions’ rather than

  12. Continuum mechanics the birthplace of mathematical models

    CERN Document Server

    Allen, Myron B

    2015-01-01

    Continuum mechanics is a standard course in many graduate programs in engineering and applied mathematics as it provides the foundations for the various differential equations and mathematical models that are encountered in fluid mechanics, solid mechanics, and heat transfer.  This book successfully makes the topic more accessible to advanced undergraduate mathematics majors by aligning the mathematical notation and language with related courses in multivariable calculus, linear algebra, and differential equations; making connections with other areas of applied mathematics where parial differe

  13. Continuum modeling an approach through practical examples

    CERN Document Server

    Muntean, Adrian

    2015-01-01

    This book develops continuum modeling skills and approaches the topic from three sides: (1) derivation of global integral laws together with the associated local differential equations, (2) design of constitutive laws and (3) modeling boundary processes. The focus of this presentation lies on many practical examples covering aspects such as coupled flow, diffusion and reaction in porous media or microwave heating of a pizza, as well as traffic issues in bacterial colonies and energy harvesting from geothermal wells. The target audience comprises primarily graduate students in pure and applied mathematics as well as working practitioners in engineering who are faced by nonstandard rheological topics like those typically arising in the food industry.

  14. On nonlocal modeling in continuum mechanics

    Directory of Open Access Journals (Sweden)

    Adam Martowicz

    2018-01-01

    Full Text Available The objective of the paper is to provide an overview of nonlocal formulations for models of elastic solids. The author presents the physical foundations for nonlocal theories of continuum mechanics, followed by various analytical and numerical techniques. The characteristics and range of practical applications for the presented approaches are discussed. The results of numerical simulations for the selected case studies are provided to demonstrate the properties of the described methods. The paper is illustrated with outcomes from peridynamic analyses. Fatigue and axial stretching were simulated to show the capabilities of the developed numerical tools.

  15. Multiple Temperature Model for Near Continuum Flows

    International Nuclear Information System (INIS)

    XU, Kun; Liu, Hongwei; Jiang, Jianzheng

    2007-01-01

    In the near continuum flow regime, the flow may have different translational temperatures in different directions. It is well known that for increasingly rarefied flow fields, the predictions from continuum formulation, such as the Navier-Stokes equations, lose accuracy. These inaccuracies may be partially due to the single temperature assumption in the Navier-Stokes equations. Here, based on the gas-kinetic Bhatnagar-Gross-Krook (BGK) equation, a multitranslational temperature model is proposed and used in the flow calculations. In order to fix all three translational temperatures, two constraints are additionally proposed to model the energy exchange in different directions. Based on the multiple temperature assumption, the Navier-Stokes relation between the stress and strain is replaced by the temperature relaxation term, and the Navier-Stokes assumption is recovered only in the limiting case when the flow is close to the equilibrium with the same temperature in different directions. In order to validate the current model, both the Couette and Poiseuille flows are studied in the transition flow regime

  16. Water vapor self-continuum absorption measurements in the 4.0 and 2.1 μm transparency windows

    Science.gov (United States)

    Richard, L.; Vasilchenko, S.; Mondelain, D.; Ventrillard, I.; Romanini, D.; Campargue, A.

    2017-11-01

    In a recent contribution [A. Campargue, S. Kassi, D. Mondelain, S. Vasilchenko, D. Romanini, Accurate laboratory determination of the near infrared water vapor self-continuum: A test of the MT_CKD model. J. Geophys. Res. Atmos., 121,13,180-13,203, doi:10.1002/2016JD025531], we reported accurate water vapor absorption continuum measurements by Cavity Ring-down Spectroscopy (CRDS) and Optical-Feedback-Cavity Enhanced Absorption Spectroscopy (OF-CEAS) at selected spectral points of 4 near infrared transparency windows. In the present work, the self-continuum cross-sections, CS, are determined for two new spectral points. The 2491 cm-1 spectral point in the region of maximum transparency of the 4.0 μm window was measured by OF-CEAS in the 23-52 °C temperature range. The 4435 cm-1 spectral point of the 2.1 μm window was measured by CRDS at room temperature. The self-continuum cross-sections were determined from the pressure squared dependence of the continuum absorption. Comparison to the literature shows a reasonable agreement with 1970 s and 1980 s measurements using a grating spectrograph in the 4.0 μm window and a very good consistency with our previous laser measurements in the 2.1 μm window. For both studied spectral points, our values are much smaller than previous room temperature measurements by Fourier Transform Spectroscopy. Significant deviations (up to about a factor 4) are noted compared to the widely used semi empirical MT_CKD model of the absorption continuum. The measured temperature dependence at 2491 cm-1 is consistent with previous high temperature measurements in the 4.0 μm window and follows an exp(D0/kT) law, D0 being the dissociation energy of the water dimer.

  17. Continuum shell-model with complicated configurations

    International Nuclear Information System (INIS)

    Barz, H.W.; Hoehn, J.

    1977-05-01

    The traditional shell model has been combined with the coupled channels method in order to describe resonance reactions. For that purpose the configuration space is divided into two subspaces (Feshbach projection method). Complicated shell-model configurations can be included into the subspace of discrete states which contains the single particle resonance states too. In the subspace of scattering states the equation of motion is solved by using the coupled channels method. Thereby the orthogonality between scattering states and discrete states is ensured. Resonance states are defined with outgoing waves in all channels. By means of simple model calculations the special role of the continuum is investigated. In this connection the energy dependence of the resonance parameters, the isospin mixture via the continuum, threshold effect, as well as the influence of the number of channels taken into account on the widths, positions and dipole strengths of the resonance are discussed. The model is mainly applied to the description of giant resonances excited by the scattering of nucleons and photo-nucleus processes (source term method) found in reactions on light nuclei. The giant resonance observed in the 15 N(p,n) reaction is explained by the inclusion of 2p-2h states. The same is true for the giant resonance in 13 C(J = 1/2, 3/2) as well as for the giant resonance built on the first 3 - state in 16 O. By means of a correlation analysis for the reduced widths amplitudes an access to the doorway conception is found. (author)

  18. Advanced dielectric continuum model of preferential solvation

    Science.gov (United States)

    Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

    2009-01-01

    A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

  19. Accurate measurements and temperature dependence of the water vapor self-continuum absorption in the 2.1 μm atmospheric window

    International Nuclear Information System (INIS)

    Ventrillard, I.; Romanini, D.; Mondelain, D.; Campargue, A.

    2015-01-01

    In spite of its importance for the evaluation of the Earth radiative budget, thus for climate change, very few measurements of the water vapor continuum are available in the near infrared atmospheric windows especially at temperature conditions relevant for our atmosphere. In addition, as a result of the difficulty to measure weak broadband absorption signals, the few available measurements show large disagreements. We report here accurate measurements of the water vapor self-continuum absorption in the 2.1 μm window by Optical Feedback Cavity Enhanced Absorption Spectroscopy (OF-CEAS) for two spectral points located at the low energy edge and at the center of the 2.1 μm transparency window, at 4302 and 4723 cm −1 , respectively. Self-continuum cross sections, C S , were retrieved with a few % relative uncertainty, from the quadratic dependence of the spectrum base line level measured as a function of water vapor pressure, between 0 and 16 Torr. At 296 K, the C S value at 4302 cm −1 is found 40% higher than predicted by the MT-CKD V2.5 model, while at 4723 cm −1 , our value is 5 times larger than the MT-CKD value. On the other hand, these OF-CEAS C S values are significantly smaller than recent measurements by Fourier transform spectroscopy at room temperature. The temperature dependence of the self-continuum cross sections was also investigated for temperatures between 296 K and 323 K (23-50 °C). The derived temperature variation is found to be similar to that derived from previous Fourier transform spectrometer (FTS) measurements performed at higher temperatures, between 350 K and 472 K. The whole set of measurements spanning the 296-472 K temperature range follows a simple exponential law in 1/T with a slope close to the dissociation energy of the water dimer, D 0 ≈ 1100 cm −1

  20. Bursts and shocks in a continuum shell model

    DEFF Research Database (Denmark)

    Andersen, Ken Haste; Bohr, Tomas; Jensen, M.H.

    1998-01-01

    We study a burst event, i.e., the evolution of an initial condition having support only in a finite interval of k-space, in the continuum shell model due to Parisi. We show that the continuum equation without forcing or dissipation can be explicitly written in characteristic form and that the right...

  1. Modeling of Continuum Manipulators Using Pythagorean Hodograph Curves.

    Science.gov (United States)

    Singh, Inderjeet; Amara, Yacine; Melingui, Achille; Mani Pathak, Pushparaj; Merzouki, Rochdi

    2018-05-10

    Research on continuum manipulators is increasingly developing in the context of bionic robotics because of their many advantages over conventional rigid manipulators. Due to their soft structure, they have inherent flexibility, which makes it a huge challenge to control them with high performances. Before elaborating a control strategy of such robots, it is essential to reconstruct first the behavior of the robot through development of an approximate behavioral model. This can be kinematic or dynamic depending on the conditions of operation of the robot itself. Kinematically, two types of modeling methods exist to describe the robot behavior; quantitative methods describe a model-based method, and qualitative methods describe a learning-based method. In kinematic modeling of continuum manipulator, the assumption of constant curvature is often considered to simplify the model formulation. In this work, a quantitative modeling method is proposed, based on the Pythagorean hodograph (PH) curves. The aim is to obtain a three-dimensional reconstruction of the shape of the continuum manipulator with variable curvature, allowing the calculation of its inverse kinematic model (IKM). It is noticed that the performances of the PH-based kinematic modeling of continuum manipulators are considerable regarding position accuracy, shape reconstruction, and time/cost of the model calculation, than other kinematic modeling methods, for two cases: free load manipulation and variable load manipulation. This modeling method is applied to the compact bionic handling assistant (CBHA) manipulator for validation. The results are compared with other IKMs developed in case of CBHA manipulator.

  2. Shape Modeling of a Concentric-tube Continuum Robot

    DEFF Research Database (Denmark)

    Bai, Shaoping; Xing, Charles Chuhao

    2012-01-01

    Concentric-tube continuum robots feature with simple and compact structures and have a great potential in medical applications. The paper is concerned with the shape modeling of a type of concentric-tube continuum robot built with a collection of super-elastic NiTiNol tubes. The mechanics...... is modeled on the basis of energy approach for both the in-plane and out-plane cases. The torsional influences on the shape of the concentric-tube robots are considered. An experimental device was build for the model validation. The results of simulation and experiments are included and analyzed....

  3. Adhesive contact: from atomistic model to continuum model

    International Nuclear Information System (INIS)

    Fan Kang-Qi; Jia Jian-Yuan; Zhu Ying-Min; Zhang Xiu-Yan

    2011-01-01

    Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a self-consistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve. (atomic and molecular physics)

  4. Some aspects of continuum physics used in fuel pin modeling

    International Nuclear Information System (INIS)

    Bard, F.E.

    1975-06-01

    The mathematical formulation used in fuel pin modeling is described. Fuel pin modeling is not a simple extension of the experimental and interpretative methods used in classical mechanics. New concepts are needed to describe materials in a reactor environment. Some aspects of continuum physics used to develop these new constitutive equations for fuel pins are presented. (U.S.)

  5. The Zugspitze radiative closure experiment for quantifying water vapor absorption over the terrestrial and solar infrared – Part 3: Quantification of the mid- and near-infrared water vapor continuum in the 2500 to 7800 cm−1 spectral range under atmospheric conditions

    Directory of Open Access Journals (Sweden)

    A. Reichert

    2016-09-01

    Full Text Available We present a first quantification of the near-infrared (NIR water vapor continuum absorption from an atmospheric radiative closure experiment carried out at the Zugspitze (47.42° N, 10.98° E; 2964 m a.s.l.. Continuum quantification is achieved via radiative closure using radiometrically calibrated solar Fourier transform infrared (FTIR absorption spectra covering the 2500 to 7800 cm−1 spectral range. The dry atmospheric conditions at the Zugspitze site (IWV 1.4 to 3.3 mm enable continuum quantification even within water vapor absorption bands, while upper limits for continuum absorption can be provided in the centers of window regions. Throughout 75 % of the 2500 to 7800 cm−1 spectral range, the Zugspitze results agree within our estimated uncertainty with the widely used MT_CKD 2.5.2 model (Mlawer et al., 2012. In the wings of water vapor absorption bands, our measurements indicate about 2–5 times stronger continuum absorption than MT_CKD, namely in the 2800 to 3000 cm−1 and 4100 to 4200 cm−1 spectral ranges. The measurements are consistent with the laboratory measurements of Mondelain et al. (2015, which rely on cavity ring-down spectroscopy (CDRS, and the calorimetric–interferometric measurements of Bicknell et al. (2006. Compared to the recent FTIR laboratory studies of Ptashnik et al. (2012, 2013, our measurements are consistent within the estimated errors throughout most of the spectral range. However, in the wings of water vapor absorption bands our measurements indicate typically 2–3 times weaker continuum absorption under atmospheric conditions, namely in the 3200 to 3400, 4050 to 4200, and 6950 to 7050 cm−1 spectral regions.

  6. Continuum Modeling of Biological Network Formation

    KAUST Repository

    Albi, Giacomo; Burger, Martin; Haskovec, Jan; Markowich, Peter A.; Schlottbom, Matthias

    2017-01-01

    We present an overview of recent analytical and numerical results for the elliptic–parabolic system of partial differential equations proposed by Hu and Cai, which models the formation of biological transportation networks. The model describes

  7. Proposed higher order continuum-based models for an elastic ...

    African Journals Online (AJOL)

    Three new variants of continuum-based models for an elastic subgrade are proposed. The subgrade is idealized as a homogenous, isotropic elastic layer of thickness H overlying a firm stratum. All components of the stress tensor in the subgrade are taken into account. Reasonable assumptions are made regarding the ...

  8. Continuum-Kinetic Models and Numerical Methods for Multiphase Applications

    Science.gov (United States)

    Nault, Isaac Michael

    This thesis presents a continuum-kinetic approach for modeling general problems in multiphase solid mechanics. In this context, a continuum model refers to any model, typically on the macro-scale, in which continuous state variables are used to capture the most important physics: conservation of mass, momentum, and energy. A kinetic model refers to any model, typically on the meso-scale, which captures the statistical motion and evolution of microscopic entitites. Multiphase phenomena usually involve non-negligible micro or meso-scopic effects at the interfaces between phases. The approach developed in the thesis attempts to combine the computational performance benefits of a continuum model with the physical accuracy of a kinetic model when applied to a multiphase problem. The approach is applied to modeling a single particle impact in Cold Spray, an engineering process that intimately involves the interaction of crystal grains with high-magnitude elastic waves. Such a situation could be classified a multiphase application due to the discrete nature of grains on the spatial scale of the problem. For this application, a hyper elasto-plastic model is solved by a finite volume method with approximate Riemann solver. The results of this model are compared for two types of plastic closure: a phenomenological macro-scale constitutive law, and a physics-based meso-scale Crystal Plasticity model.

  9. A Geometry Deformation Model for Braided Continuum Manipulators

    Directory of Open Access Journals (Sweden)

    S. M. Hadi Sadati

    2017-06-01

    Full Text Available Continuum manipulators have gained significant attention in the robotic community due to their high dexterity, deformability, and reachability. Modeling of such manipulators has been shown to be very complex and challenging. Despite many research attempts, a general and comprehensive modeling method is yet to be established. In this paper, for the first time, we introduce the bending effect in the model of a braided extensile pneumatic actuator with both stiff and bendable threads. Then, the effect of the manipulator cross-section deformation on the constant curvature and variable curvature models is investigated using simple analytical results from a novel geometry deformation method and is compared to experimental results. We achieve 38% mean reference error simulation accuracy using our constant curvature model for a braided continuum manipulator in presence of body load and 10% using our variable curvature model in presence of extensive external loads. With proper model assumptions and taking to account the cross-section deformation, a 7–13% increase in the simulation mean error accuracy is achieved compared to a fixed cross-section model. The presented models can be used for the exact modeling and design optimization of compound continuum manipulators by providing an analytical tool for the sensitivity analysis of the manipulator performance. Our main aim is the application in minimal invasive manipulation with limited workspaces and manipulators with regional tunable stiffness in their cross section.

  10. Continuum Modeling of Biological Network Formation

    KAUST Repository

    Albi, Giacomo

    2017-04-10

    We present an overview of recent analytical and numerical results for the elliptic–parabolic system of partial differential equations proposed by Hu and Cai, which models the formation of biological transportation networks. The model describes the pressure field using a Darcy type equation and the dynamics of the conductance network under pressure force effects. Randomness in the material structure is represented by a linear diffusion term and conductance relaxation by an algebraic decay term. We first introduce micro- and mesoscopic models and show how they are connected to the macroscopic PDE system. Then, we provide an overview of analytical results for the PDE model, focusing mainly on the existence of weak and mild solutions and analysis of the steady states. The analytical part is complemented by extensive numerical simulations. We propose a discretization based on finite elements and study the qualitative properties of network structures for various parameter values.

  11. Non compact continuum limit of two coupled Potts models

    International Nuclear Information System (INIS)

    Vernier, Éric; Jacobsen, Jesper Lykke; Saleur, Hubert

    2014-01-01

    We study two Q-state Potts models coupled by the product of their energy operators, in the regime 2  3 (2) vertex model. It corresponds to a selfdual system of two antiferromagnetic Potts models, coupled ferromagnetically. We derive the Bethe ansatz equations and study them numerically for two arbitrary twist angles. The continuum limit is shown to involve two compact bosons and one non compact boson, with discrete states emerging from the continuum at appropriate twists. The non compact boson entails strong logarithmic corrections to the finite-size behaviour of the scaling levels, an understanding of which allows us to correct an earlier proposal for some of the critical exponents. In particular, we infer the full set of magnetic scaling dimensions (watermelon operators) of the Potts model. (paper)

  12. Hybrid continuum-coarse-grained modeling of erythrocytes

    Science.gov (United States)

    Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

    2018-06-01

    The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

  13. Constitutive relationships and models in continuum theories of multiphase flows

    International Nuclear Information System (INIS)

    Decker, R.

    1989-09-01

    In April, 1989, a workshop on constitutive relationships and models in continuum theories of multiphase flows was held at NASA's Marshall Space Flight Center. Topics of constitutive relationships for the partial or per phase stresses, including the concept of solid phase pressure are discussed. Models used for the exchange of mass, momentum, and energy between the phases in a multiphase flow are also discussed. The program, abstracts, and texts of the presentations from the workshop are included

  14. SR 97. Alternative models project. Stochastic continuum modelling of Aberg

    International Nuclear Information System (INIS)

    Widen, H.; Walker, D.

    1999-08-01

    As part of studies into the siting of a deep repository for nuclear waste, Swedish Nuclear Fuel and Waste Management Company (SKB) has commissioned the Alternative Models Project (AMP). The AMP is a comparison of three alternative modelling approaches to bedrock performance assessment for a single hypothetical repository, arbitrarily named Aberg. The Aberg repository will adopt input parameters from the Aespoe Hard Rock Laboratory in southern Sweden. The models are restricted to an explicit domain, boundary conditions and canister location to facilitate the comparison. The boundary conditions are based on the regional groundwater model provided in digital format. This study is the application of HYDRASTAR, a stochastic continuum groundwater flow and transport-modelling program. The study uses 34 realisations of 945 canister locations in the hypothetical repository to evaluate the uncertainty of the advective travel time, canister flux (Darcy velocity at a canister) and F-ratio. Several comparisons of variability are constructed between individual canister locations and individual realisations. For the ensemble of all realisations with all canister locations, the study found a median travel time of 27 years, a median canister flux of 7.1 x 10 -4 m/yr and a median F-ratio of 3.3 x 10 5 yr/m. The overall pattern of regional flow is preserved in the site-scale model, as is reflected in flow paths and exit locations. The site-scale model slightly over-predicts the boundary fluxes from the single realisation of the regional model. The explicitly prescribed domain was seen to be slightly restrictive, with 6% of the stream tubes failing to exit the upper surface of the model. Sensitivity analysis and calibration are suggested as possible extensions of the modelling study

  15. Challenges in Continuum Modelling of Intergranular Fracture

    DEFF Research Database (Denmark)

    Coffman, Valerie; Sethna, James P.; Ingraffea, A. R.

    2011-01-01

    of grain boundaries, but also in crucial ways on edges, corners and triple junctions of even greater geometrical complexity. To address the first two challenges, we explore the physical underpinnings for creating functional forms to capture the hierarchical commensurability structure in the grain boundary......Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in understanding intergranular fracture in polycrystals. First...... properties. To address the last challenge, we demonstrate a method for atomistically extracting the fracture properties of geometrically complex local regions on the fly from within a finite element simulation....

  16. Numerical modeling of a vaporizing multicomponent droplet

    Science.gov (United States)

    Megaridis, C. M.; Sirignano, W. A.

    The fundamental processes governing the energy, mass, and momentum exchange between the liquid and gas phases of vaporizing, multicomponent liquid droplets have been investigated. The axisymmetric configuration under consideration consists of an isolated multicomponent droplet vaporizing in a convective environment. The model considers different volatilities of the liquid components, variable liquid properties due to variation of the species concentrations, and non-Fickian multicomponent gaseous diffusion. The bicomponent droplet model was employed to examine the commonly used assumptions of unity Lewis number in the liquid phase and Fickian gaseous diffusion. It is found that the droplet drag coefficients, the vaporization rates, and the related transfer numbers are not influenced by the above assumptions in a significant way.

  17. Continuum symmetry restoration in lattice models with staggered fermions

    International Nuclear Information System (INIS)

    Morel, A.

    1986-09-01

    This talk is a report on results obtained by T. Jolicoeur, R. Lacaze, B. Petersson and the author: staggered fermions can be consistently interpreted as flavoured quarks in the continuum limit of asymptotically free theories on the lattice. This statement is supported by analytical results for the Gross-Neveu model at large N and for a QCD two point function, and by a numerical simulation of SU(2) quenched QCD

  18. Continuum modelling for carbon and boron nitride nanostructures

    International Nuclear Information System (INIS)

    Thamwattana, Ngamta; Hill, James M

    2007-01-01

    Continuum based models are presented here for certain boron nitride and carbon nanostructures. In particular, certain fullerene interactions, C 60 -C 60 , B 36 N 36 -B 36 N 36 and C 60 -B 36 N 36 , and fullerene-nanotube oscillator interactions, C 60 -boron nitride nanotube, C 60 -carbon nanotube, B 36 N 36 -boron nitride nanotube and B 36 N 36 -carbon nanotube, are studied using the Lennard-Jones potential and the continuum approach, which assumes a uniform distribution of atoms on the surface of each molecule. Issues regarding the encapsulation of a fullerene into a nanotube are also addressed, including acceptance and suction energies of the fullerenes, preferred position of the fullerenes inside the nanotube and the gigahertz frequency oscillation of the inner molecule inside the outer nanotube. Our primary purpose here is to extend a number of established results for carbon to the boron nitride nanostructures

  19. Nebular Continuum and Line Emission in Stellar Population Synthesis Models

    Energy Technology Data Exchange (ETDEWEB)

    Byler, Nell; Dalcanton, Julianne J. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Conroy, Charlie; Johnson, Benjamin D., E-mail: ebyler@astro.washington.edu [Department of Astronomy, Harvard University, Cambridge, MA 02138 (United States)

    2017-05-01

    Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improve estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.

  20. From cells to tissue: A continuum model of epithelial mechanics

    Science.gov (United States)

    Ishihara, Shuji; Marcq, Philippe; Sugimura, Kaoru

    2017-08-01

    A two-dimensional continuum model of epithelial tissue mechanics was formulated using cellular-level mechanical ingredients and cell morphogenetic processes, including cellular shape changes and cellular rearrangements. This model incorporates stress and deformation tensors, which can be compared with experimental data. Focusing on the interplay between cell shape changes and cell rearrangements, we elucidated dynamical behavior underlying passive relaxation, active contraction-elongation, and tissue shear flow, including a mechanism for contraction-elongation, whereby tissue flows perpendicularly to the axis of cell elongation. This study provides an integrated scheme for the understanding of the orchestration of morphogenetic processes in individual cells to achieve epithelial tissue morphogenesis.

  1. Coupling of nonlocal and local continuum models by the Arlequinapproach

    KAUST Repository

    Han, Fei

    2011-08-09

    The objective of this work is to develop and apply the Arlequin framework to couple nonlocal and local continuum mechanical models. A mechanically-based model of nonlocal elasticity, which involves both contact and long-range forces, is used for the \\'fine scale\\' description in which nonlocal interactions are considered to have non-negligible effects. Classical continuum mechanics only involving local contact forces is introduced for the rest of the structure where these nonlocal effects can be neglected. Both models overlap in a coupling subdomain called the \\'gluing area\\' in which the total energy is separated into nonlocal and local contributions by complementary weight functions. A weak compatibility is ensured between kinematics of both models using Lagrange multipliers over the gluing area. The discrete formulation of this specific Arlequin coupling framework is derived and fully described. The validity and limits of the technique are demonstrated through two-dimensional numerical applications and results are compared against those of the fully nonlocal elasticity method. © 2011 John Wiley & Sons, Ltd.

  2. A 3D Orthotropic Elastic Continuum Damage Material Model

    Energy Technology Data Exchange (ETDEWEB)

    English, Shawn Allen [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Brown, Arthur A. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2013-08-01

    A three dimensional orthotropic elastic constitutive model with continuum damage is implemented for polymer matrix composite lamina. Damage evolves based on a quadratic homogeneous function of thermodynamic forces in the orthotropic planes. A small strain formulation is used to assess damage. In order to account for large deformations, a Kirchhoff material formulation is implemented and coded for numerical simulation in Sandia’s Sierra Finite Element code suite. The theoretical formulation is described in detail. An example of material parameter determination is given and an example is presented.

  3. On the equivalence of continuum and lattice models for fluids

    International Nuclear Information System (INIS)

    Panagiotopoulos, Athanassios Z.

    2000-01-01

    It was demonstrated that finely discretized lattice models for fluids with particles interacting via Lennard-Jones or exponential-6 potentials have essentially identical thermodynamic and structural properties to their continuum counterparts. Grand canonical histogram reweighting Monte Carlo calculations were performed for systems with repulsion exponents between 11 and 22. Critical parameters were determined from mixed-field finite-size scaling methods. Numerical equivalence of lattice and continuous space models, within simulation uncertainties, was observed for lattices with ratio of particle diameter σ to grid spacing of 10. The lattice model calculations were more efficient computationally by factors between 10 and 20. It was also shown that Lennard-Jones and exponential-6 based models with identical critical properties can be constructed by appropriate choice of the repulsion exponent. (c) 2000 American Institute of Physics

  4. A Cyclical Approach to Continuum Modeling: A Conceptual Model of Diabetic Foot Care

    Directory of Open Access Journals (Sweden)

    Martha L. Carvour

    2017-12-01

    Full Text Available “Cascade” or “continuum” models have been developed for a number of diseases and conditions. These models define the desired, successive steps in care for that disease or condition and depict the proportion of the population that has completed each step. These models may be used to compare care across subgroups or populations and to identify and evaluate interventions intended to improve outcomes on the population level. Previous cascade or continuum models have been limited by several factors. These models are best suited to processes with stepwise outcomes—such as screening, diagnosis, and treatment—with a single defined outcome (e.g., treatment or cure for each member of the population. However, continuum modeling is not well developed for complex processes with non-sequential or recurring steps or those without singular outcomes. As shown here using the example of diabetic foot care, the concept of continuum modeling may be re-envisioned with a cyclical approach. Cyclical continuum modeling may permit incorporation of non-sequential and recurring steps into a single continuum, while recognizing the presence of multiple desirable outcomes within the population. Cyclical models may simultaneously represent the distribution of clinical severity and clinical resource use across a population, thereby extending the benefits of traditional continuum models to complex processes for which population-based monitoring is desired. The models may also support communication with other stakeholders in the process of care, including health care providers and patients.

  5. Traveling waves in a continuum model of 1D schools

    Science.gov (United States)

    Oza, Anand; Kanso, Eva; Shelley, Michael

    2017-11-01

    We construct and analyze a continuum model of a 1D school of flapping swimmers. Our starting point is a delay differential equation that models the interaction between a swimmer and its upstream neighbors' wakes, which is motivated by recent experiments in the Applied Math Lab at NYU. We coarse-grain the evolution equations and derive PDEs for the swimmer density and variables describing the upstream wake. We study the equations both analytically and numerically, and find that a uniform density of swimmers destabilizes into a traveling wave. Our model makes a number of predictions about the properties of such traveling waves, and sheds light on the role of hydrodynamics in mediating the structure of swimming schools.

  6. Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.

    Science.gov (United States)

    McCann, Billy W; McFarland, Stuart; Acevedo, Orlando

    2015-08-13

    Experimental free energies of tautomerization, ΔGT, were used to benchmark the gas-phase predictions of 17 different quantum mechanical methods and eight basis sets for seven keto-enol tautomer pairs dominated by their enolic form. The G4 method and M06/6-31+G(d,p) yielded the most accurate results, with mean absolute errors (MAE's) of 0.95 and 0.71 kcal/mol, respectively. Using these two theory levels, the solution-phase ΔGT values for 23 unique tautomer pairs composed of aliphatic ketones, β-dicarbonyls, and heterocycles were computed in multiple protic and aprotic solvents. The continuum solvation models, namely, polarizable continuum model (PCM), polarizable conductor calculation model (CPCM), and universal solvation model (SMD), gave relatively similar MAE's of ∼1.6-1.7 kcal/mol for G4 and ∼1.9-2.0 kcal/mol with M06/6-31+G(d,p). Partitioning the tautomer pairs into their respective molecular types, that is, aliphatic ketones, β-dicarbonyls, and heterocycles, and separating out the aqueous versus nonaqueous results finds G4/PCM utilizing the UA0 cavity to be the overall most accurate combination. Free energies of activation, ΔG(‡), for the base-catalyzed keto-enol interconversion of 2-nitrocyclohexanone were also computed using six bases and five solvents. The M06/6-31+G(d,p) reproduced the ΔG(‡) with MAE's of 1.5 and 1.8 kcal/mol using CPCM and SMD, respectively, for all combinations of base and solvent. That specific enolization was previously proposed to proceed via a concerted mechanism in less polar solvents but shift to a stepwise mechanism in more polar solvents. However, the current calculations suggest that the stepwise mechanism operates in all solvents.

  7. Numerical Modelling and Damage Assessment of Rotary Wing Aircraft Cabin Door Using Continuum Damage Mechanics Model

    Science.gov (United States)

    Boyina, Gangadhara Rao T.; Rayavarapu, Vijaya Kumar; V. V., Subba Rao

    2017-02-01

    The prediction of ultimate strength remains the main challenge in the simulation of the mechanical response of composite structures. This paper examines continuum damage model to predict the strength and size effects for deformation and failure response of polymer composite laminates when subjected to complex state of stress. The paper also considers how the overall results of the exercise can be applied in design applications. The continuum damage model is described and the resulting prediction of size effects are compared against the standard benchmark solutions. The stress analysis for strength prediction of rotary wing aircraft cabin door is carried out. The goal of this study is to extend the proposed continuum damage model such that it can be accurately predict the failure around stress concentration regions. The finite element-based continuum damage mechanics model can be applied to the structures and components of arbitrary configurations where analytical solutions could not be developed.

  8. Continuum modelling of segregating tridisperse granular chute flow

    Science.gov (United States)

    Deng, Zhekai; Umbanhowar, Paul B.; Ottino, Julio M.; Lueptow, Richard M.

    2018-03-01

    Segregation and mixing of size multidisperse granular materials remain challenging problems in many industrial applications. In this paper, we apply a continuum-based model that captures the effects of segregation, diffusion and advection for size tridisperse granular flow in quasi-two-dimensional chute flow. The model uses the kinematics of the flow and other physical parameters such as the diffusion coefficient and the percolation length scale, quantities that can be determined directly from experiment, simulation or theory and that are not arbitrarily adjustable. The predictions from the model are consistent with experimentally validated discrete element method (DEM) simulations over a wide range of flow conditions and particle sizes. The degree of segregation depends on the Péclet number, Pe, defined as the ratio of the segregation rate to the diffusion rate, the relative segregation strength κij between particle species i and j, and a characteristic length L, which is determined by the strength of segregation between smallest and largest particles. A parametric study of particle size, κij, Pe and L demonstrates how particle segregation patterns depend on the interplay of advection, segregation and diffusion. Finally, the segregation pattern is also affected by the velocity profile and the degree of basal slip at the chute surface. The model is applicable to different flow geometries, and should be easily adapted to segregation driven by other particle properties such as density and shape.

  9. Outdoor Program Models: Placing Cooperative Adventure and Adventure Education Models on the Continuum.

    Science.gov (United States)

    Guthrie, Steven P.

    In two articles on outdoor programming models, Watters distinguished four models on a continuum ranging from the common adventure model, with minimal organizational structure and leadership control, to the guide service model, in which leaders are autocratic and trips are highly structured. Club programs and instructional programs were in between,…

  10. Continuum model for chiral induced spin selectivity in helical molecules

    Energy Technology Data Exchange (ETDEWEB)

    Medina, Ernesto [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France); Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); González-Arraga, Luis A. [IMDEA Nanoscience, Cantoblanco, 28049 Madrid (Spain); Finkelstein-Shapiro, Daniel; Mujica, Vladimiro [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); Berche, Bertrand [Centro de Física, Instituto Venezolano de Investigaciones Científicas, 21827, Caracas 1020 A (Venezuela, Bolivarian Republic of); Groupe de Physique Statistique, Institut Jean Lamour, Université de Lorraine, 54506 Vandoeuvre-les-Nancy Cedex (France)

    2015-05-21

    A minimal model is exactly solved for electron spin transport on a helix. Electron transport is assumed to be supported by well oriented p{sub z} type orbitals on base molecules forming a staircase of definite chirality. In a tight binding interpretation, the spin-orbit coupling (SOC) opens up an effective π{sub z} − π{sub z} coupling via interbase p{sub x,y} − p{sub z} hopping, introducing spin coupled transport. The resulting continuum model spectrum shows two Kramers doublet transport channels with a gap proportional to the SOC. Each doubly degenerate channel satisfies time reversal symmetry; nevertheless, a bias chooses a transport direction and thus selects for spin orientation. The model predicts (i) which spin orientation is selected depending on chirality and bias, (ii) changes in spin preference as a function of input Fermi level and (iii) back-scattering suppression protected by the SO gap. We compute the spin current with a definite helicity and find it to be proportional to the torsion of the chiral structure and the non-adiabatic Aharonov-Anandan phase. To describe room temperature transport, we assume that the total transmission is the result of a product of coherent steps.

  11. Continuum Mechanics

    CERN Document Server

    Romano, Antonio

    2010-01-01

    This book offers a broad overview of the potential of continuum mechanics to describe a wide range of macroscopic phenomena in real-world problems. Building on the fundamentals presented in the authors' previous book, Continuum Mechanics using Mathematica(R), this new work explores interesting models of continuum mechanics, with an emphasis on exploring the flexibility of their applications in a wide variety of fields.Specific topics, which have been chosen to show the power of continuum mechanics to characterize the experimental behavior of real phenomena, include: * various aspects of nonlin

  12. Coupling of nonlocal and local continuum models by the Arlequinapproach

    KAUST Repository

    Han, Fei; Lubineau, Gilles

    2011-01-01

    for the 'fine scale' description in which nonlocal interactions are considered to have non-negligible effects. Classical continuum mechanics only involving local contact forces is introduced for the rest of the structure where these nonlocal effects can

  13. Aggregation patterns from nonlocal interactions: Discrete stochastic and continuum modeling

    KAUST Repository

    Hackett-Jones, Emily J.

    2012-04-17

    Conservation equations governed by a nonlocal interaction potential generate aggregates from an initial uniform distribution of particles. We address the evolution and formation of these aggregating steady states when the interaction potential has both attractive and repulsive singularities. Currently, no existence theory for such potentials is available. We develop and compare two complementary solution methods, a continuous pseudoinverse method and a discrete stochastic lattice approach, and formally show a connection between the two. Interesting aggregation patterns involving multiple peaks for a simple doubly singular attractive-repulsive potential are determined. For a swarming Morse potential, characteristic slow-fast dynamics in the scaled inverse energy is observed in the evolution to steady state in both the continuous and discrete approaches. The discrete approach is found to be remarkably robust to modifications in movement rules, related to the potential function. The comparable evolution dynamics and steady states of the discrete model with the continuum model suggest that the discrete stochastic approach is a promising way of probing aggregation patterns arising from two- and three-dimensional nonlocal interaction conservation equations. © 2012 American Physical Society.

  14. PREFACE: Continuum Models and Discrete Systems Symposia (CMDS-12)

    Science.gov (United States)

    Chakrabarti, Bikas K.

    2011-09-01

    The 12th International Symposium on Continuum Models and Discrete Systems (CMDS-12) (http://www.saha.ac.in/cmp/cmds.12/) took place at the Saha Institute of Nuclear Physics in Kolkata from 21-25 February 2011. Previous CMDS symposia were held in Kielce (Poland, 1975), Mont Gabriel (Canada, 1977), Freudenstadt (Federal Republic of Germany, 1979), Stockholm (Sweden, 1981), Nottingham (United Kingdom, 1985), Dijon (France, 1989), Paderborn (Germany, 1992), Varna (Bulgaria, 1995), Istanbul (Turkey, 1998), Shoresh (Israel, 2003) and Paris (France, 2007). The broad interdisciplinary character, limited number of participants (not exceeding 100) and informal and friendly atmosphere of these meetings has made them a well-acknowledged place to make highly fruitful contacts and exchange ideas, methods and results. The purpose of CMDS is to bring together scientists with different backgrounds who work on continuum theories of discrete mechanical and thermodynamical systems in the fields of mathematics, theoretical and applied mechanics, physics, material science, and engineering. The spirit of the CMDS meetings is to stimulate extensive and active interdisciplinary research. The International Scientific Committee members of this conference were: David J Bergman (Chairman CMDS 10), Tel Aviv University, Israel; Bikas K Chakrabarti (Chairman CMDS 12), Saha Institute of Nuclear Physics, India; Alex Hansen, Norwegian University of Science and Technology, Norway; Hans Jürgen Herrmann, Institute for Building Materials, ETH, Switzerland; Esin Inan (Chairman CMDS 9), Istanbul Technical University, Turkey; Dominique Jeulin (Chairman CMDS 11), Ecole des Mines de Paris, France; Frank Juelicher, Max-Planck-Institute for the Physics of Complex Systems, Germany; Hikaru Kawamura, University of Osaka, Japan; Graeme Milton, University of Utah, USA; Natalia Movchan, University of Liverpool, UK; and Ping Sheng, The Hong Kong University of Science and Technology, Hong Kong. At CMDS-12 the topics

  15. Dynamic Modelling for Planar Extensible Continuum Robot Manipulators

    Science.gov (United States)

    2006-01-01

    to the OCTARM continuum ma- nipulator. The OCTARM manipulator is a biologically inspired soft robot manipulator resembling an elephant trunk or an... octopus arm [18]. The OCTARM, shown in Figure 1, is a three-section robot with nine degrees of freedom. Aside from two axis bending with constant...increasing interest in designing �biologically inspired � continuum robots . Some of these designs are mimicking trunks [8], [25], tentacles [17], [21], [24

  16. A continuum mathematical model of endothelial layer maintenance and senescence

    Directory of Open Access Journals (Sweden)

    Friedman Avner

    2007-08-01

    Full Text Available Abstract Background The monolayer of endothelial cells (ECs lining the inner wall of blood vessels deteriorates as a person ages due to a complex interplay of a variety of causes including cell death arising from shear stress of blood flow and cellular oxidative stress, cellular senescence, and decreased rate of replacement of dead ECs by progenitor stem cells. Results A continuum mathematical model is developed to describe the dynamics of large EC populations of the endothelium using a system of differential equations for the number densities of cells of different generations starting from endothelial progenitors to senescent cells, as well as the densities of dead cells and the holes created upon clearing dead cells. Aging of cells is manifested in three ways, namely, losing the ability to divide when the Hayflick limit of 50 generations is reached, decreasing replication rate parameters and increasing death rate parameters as cells divide; due to the dependence of these rate parameters on cell generation, the model predicts a narrow distribution of cell densities peaking at a particular cell generation. As the chronological age of a person advances, the peak of the distribution – corresponding to the age of the endothelium – moves towards senescence correspondingly. However, computer simulations also demonstrate that sustained and enhanced stem cell homing can halt the aging process of the endothelium by maintaining a stationary cell density distribution that peaks well before the Hayflick limit. The healing rates of damaged endothelia for young, middle-aged, and old persons are compared and are found to be particularly sensitive to the stem cell homing parameter. Conclusion The proposed model describes the aging of the endothelium as being driven by cellular senescence, with a rate that does not necessarily correspond to the chronological aging of a person. It is shown that the age of the endothelium depends sensitively on the homing

  17. A continuum mathematical model of endothelial layer maintenance and senescence.

    Science.gov (United States)

    Wang, Ying; Aguda, Baltazar D; Friedman, Avner

    2007-08-10

    The monolayer of endothelial cells (ECs) lining the inner wall of blood vessels deteriorates as a person ages due to a complex interplay of a variety of causes including cell death arising from shear stress of blood flow and cellular oxidative stress, cellular senescence, and decreased rate of replacement of dead ECs by progenitor stem cells. A continuum mathematical model is developed to describe the dynamics of large EC populations of the endothelium using a system of differential equations for the number densities of cells of different generations starting from endothelial progenitors to senescent cells, as well as the densities of dead cells and the holes created upon clearing dead cells. Aging of cells is manifested in three ways, namely, losing the ability to divide when the Hayflick limit of 50 generations is reached, decreasing replication rate parameters and increasing death rate parameters as cells divide; due to the dependence of these rate parameters on cell generation, the model predicts a narrow distribution of cell densities peaking at a particular cell generation. As the chronological age of a person advances, the peak of the distribution - corresponding to the age of the endothelium - moves towards senescence correspondingly. However, computer simulations also demonstrate that sustained and enhanced stem cell homing can halt the aging process of the endothelium by maintaining a stationary cell density distribution that peaks well before the Hayflick limit. The healing rates of damaged endothelia for young, middle-aged, and old persons are compared and are found to be particularly sensitive to the stem cell homing parameter. The proposed model describes the aging of the endothelium as being driven by cellular senescence, with a rate that does not necessarily correspond to the chronological aging of a person. It is shown that the age of the endothelium depends sensitively on the homing rates of EC progenitor cells.

  18. Modeling biological tissue growth: discrete to continuum representations.

    Science.gov (United States)

    Hywood, Jack D; Hackett-Jones, Emily J; Landman, Kerry A

    2013-09-01

    There is much interest in building deterministic continuum models from discrete agent-based models governed by local stochastic rules where an agent represents a biological cell. In developmental biology, cells are able to move and undergo cell division on and within growing tissues. A growing tissue is itself made up of cells which undergo cell division, thereby providing a significant transport mechanism for other cells within it. We develop a discrete agent-based model where domain agents represent tissue cells. Each agent has the ability to undergo a proliferation event whereby an additional domain agent is incorporated into the lattice. If a probability distribution describes the waiting times between proliferation events for an individual agent, then the total length of the domain is a random variable. The average behavior of these stochastically proliferating agents defining the growing lattice is determined in terms of a Fokker-Planck equation, with an advection and diffusion term. The diffusion term differs from the one obtained Landman and Binder [J. Theor. Biol. 259, 541 (2009)] when the rate of growth of the domain is specified, but the choice of agents is random. This discrepancy is reconciled by determining a discrete-time master equation for this process and an associated asymmetric nonexclusion random walk, together with consideration of synchronous and asynchronous updating schemes. All theoretical results are confirmed with numerical simulations. This study furthers our understanding of the relationship between agent-based rules, their implementation, and their associated partial differential equations. Since tissue growth is a significant cellular transport mechanism during embryonic growth, it is important to use the correct partial differential equation description when combining with other cellular functions.

  19. A continuum model for flow induced by metachronal coordination between beating cilia

    NARCIS (Netherlands)

    Hussong, J.; Breugem, W.P.; Westerweel, J.

    2011-01-01

    In this numerical study we investigate the flow induced by metachronal coordination between beating cilia arranged in a densely packed layer by means of a continuum model. The continuum approach allows us to treat the problem as two-dimensional as well as stationary, in a reference frame moving with

  20. Generalized Continuum: from Voigt to the Modeling of Quasi-Brittle Materials

    Directory of Open Access Journals (Sweden)

    Jamile Salim Fuina

    2010-12-01

    Full Text Available This article discusses the use of the generalized continuum theories to incorporate the effects of the microstructure in the nonlinear finite element analysis of quasi-brittle materials and, thus, to solve mesh dependency problems. A description of the problem called numerically induced strain localization, often found in Finite Element Method material non-linear analysis, is presented. A brief historic about the Generalized Continuum Mechanics based models is presented, since the initial work of Voigt (1887 until the more recent studies. By analyzing these models, it is observed that the Cosserat and microstretch approaches are particular cases of a general formulation that describes the micromorphic continuum. After reporting attempts to incorporate the material microstructure in Classical Continuum Mechanics based models, the article shows the recent tendency of doing it according to assumptions of the Generalized Continuum Mechanics. Finally, it presents numerical results which enable to characterize this tendency as a promising way to solve the problem.

  1. A constitutive model of soft tissue: From nanoscale collagen to tissue continuum

    KAUST Repository

    Tang, Huang

    2009-04-08

    Soft collagenous tissue features many hierarchies of structure, starting from tropocollagen molecules that form fibrils, and proceeding to a bundle of fibrils that form fibers. Here we report the development of an atomistically informed continuum model of collagenous tissue. Results from full atomistic and molecular modeling are linked with a continuum theory of a fiber-reinforced composite, handshaking the fibril scale to the fiber and continuum scale in a hierarchical multi-scale simulation approach. Our model enables us to study the continuum-level response of the tissue as a function of cross-link density, making a link between nanoscale collagen features and material properties at larger tissue scales. The results illustrate a strong dependence of the continuum response as a function of nanoscopic structural features, providing evidence for the notion that the molecular basis for protein materials is important in defining their larger-scale mechanical properties. © 2009 Biomedical Engineering Society.

  2. Solar radio continuum storms and a breathing magnetic field model. Final report

    International Nuclear Information System (INIS)

    1975-01-01

    Radio noise continuum emissions observed in metric and decametric wave frequencies are, in general, associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. These continuum emission sources, often called type I storm sources, are often associated with type III burst storm activity from metric to hectometric wave frequencies. This storm activity is, therefore, closely connected with the development of these continuum emission sources. It is shown that the S-component emission in microwave frequencies generally precedes, by several days, the emission of these noise continuum storms of lower frequencies. In order for these storms to develop, the growth of sunspot groups into complex types is very important in addition to the increase of the average magnetic field intensity and area of these groups. After giving a review on the theory of these noise continuum storm emissions, a model is briefly considered to explain the relation of the emissions to the storms

  3. Nano-Continuum Modeling of a Nuclear Glass Specimen Altered for 25 Years

    Energy Technology Data Exchange (ETDEWEB)

    Steefel, Carl

    2014-01-06

    The purpose of this contribution is to report on preliminary nano-continuum scale modeling of nuclear waste glass corrosion. The focus of the modeling is an experiment involving a French glass SON68 specimen leached for 25 years in a granitic environment. In this report, we focus on capturing the nano-scale concentration profiles. We use a high resolution continuum model with a constant grid spacing of 1 nanometer to investigate the glass corrosion mechanisms.

  4. Non-classical solutions of a continuum model for rock descriptions

    Directory of Open Access Journals (Sweden)

    Mikhail A. Guzev

    2014-06-01

    Full Text Available The strain-gradient and non-Euclidean continuum theories are employed for construction of non-classical solutions of continuum models. The linear approximation of both models' results in identical structures in terms of their kinematic and stress characteristics. The solutions obtained in this study exhibit a critical behaviour with respect to the external loading parameter. The conclusions are obtained based on an investigation of the solution for the scalar curvature in the non-Euclidean continuum theory. The proposed analysis enables us to use different theoretical approaches for description of rock critical behaviour under different loading conditions.

  5. 3D continuum phonon model for group-IV 2D materials

    KAUST Repository

    Willatzen, Morten; Lew Yan Voon, Lok C; Gandi, Appala; Schwingenschlö gl, Udo

    2017-01-01

    A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus

  6. Fluid-Structure Interaction in Continuum Models of Bacterial Biofilms

    Science.gov (United States)

    Hicks, Jared A.

    Bacterial biofilms are aggregates of cells that adhere to nearly any solid-fluid interface. While many have harmful effects, such as industrial damage and nosocomial infections, certain biofilm species are now generating renewable energy as the fundamental components of Microbial Fuel Cells (MFCs). In an MFC, bacteria consume organic waste and, as they respire, produce free electrons. To do so efficiently, the bacteria must operate at peak metabolic activity, and so require an ample supply of nutrients. But existing MFC systems face several nutrient delivery problems, including clogging and downstream depletion. Ameliorating these problems will require a better understanding of the interplay between structural development and the surrounding fluid flow. In addition to delivering nutrients that affect biofilm growth, the fluid also exerts stresses that cause erosion, detachment, and deformation. These structural changes, in turn, affect the flow and alter the nutrient distribution. To account for this feedback effect, I have developed a continuum model that couples the growth and deformation processes. My model augments an existing growth model with evolution equations derived from Morphoelasticity Theory, by showing that the growth tensor can be directly related to the biofilm velocity potential. This result helps overcome one of the major practical limitations of Morphoelasticity--there is no physical framework for specifying the growth tensor. Through further analysis of the growth tensor, I define the related adjugate and anisotropic growth tensors, which can be more meaningful measures of growth for some models. Under the assumption of small strain, I show that there exists a small correction to the biofilm growth velocity (the accommodation velocity) that represents the effect of the elastic response on the evolution of the biofilm shape. I derive a solvability condition for the accommodation velocity, and show that it leads to a novel evolution equation for

  7. Vapor generation rate model for dispersed drop flow

    International Nuclear Information System (INIS)

    Unal, C.; Tuzla, K.; Cokmez-Tuzla, A.F.; Chen, J.C.

    1991-01-01

    A comparison of predictions of existing nonequilibrium post-CHF heat transfer models with the recently obtained rod bundle data has been performed. The models used the experimental conditions and wall temperatures to predict the heat flux and vapor temperatures at the location of interest. No existing model was able to reasonably predict the vapor superheat and the wall heat flux simultaneously. Most of the models, except Chen-Sundaram-Ozkaynak, failed to predict the wall heat flux, while all of the models could not predict the vapor superheat data or trends. A recently developed two-region heat transfer model, the Webb-Chen two-region model, did not give a reasonable prediction of the vapor generation rate in the far field of the CHF point. A new correlation was formulated to predict the vapor generation rate in convective dispersed droplet flow in terms of thermal-hydraulic parameters and thermodynamic properties. A comparison of predictions of the two-region heat transfer model, with the use of a presently developed correlation, with all the existing post-CHF data, including single-tube and rod bundle, showed significant improvements in predicting the vapor superheat and tube wall heat flux trends. (orig.)

  8. Use of a finite range nucleon-nucleon interaction in the continuum shell model

    International Nuclear Information System (INIS)

    Faes, Jean-Baptiste

    2007-01-01

    The unification of nuclear structure and nuclear reactions was always a great challenge of nuclear physics. The extreme complexity of finite quantum systems lead in the past to a separate development of the nuclear structure and the nuclear reactions. A unified description of structure and reactions is possible within the continuum shell model. All previous applications of this model used the zero-range residual interaction and the finite depth local potential to generate the single-particle basis. In the thesis, we have presented an extension of the continuum shell model for finite-range nucleon-nucleon interaction and an arbitrary number of nucleons in the scattering continuum. The great advantage of the present formulation is the same two-body interaction used both to generate the single-particle basis and to describe couplings to the continuum states. This formulation opens a possibility for an ab initio continuum shell model studies with the same nucleon-nucleon interaction generating the nuclear mean field, the configuration mixing and the coupling to the scattering continuum. First realistic applications of the above model has been shown for spectra of "1"7F and "1"7O, and elastic phase-shifts in the reaction "1"6O(p, p)"1"6O. (author)

  9. A continuum model for pressure-flow relationship in human pulmonary circulation.

    Science.gov (United States)

    Huang, Wei; Zhou, Qinlian; Gao, Jian; Yen, R T

    2011-06-01

    A continuum model was introduced to analyze the pressure-flow relationship for steady flow in human pulmonary circulation. The continuum approach was based on the principles of continuum mechanics in conjunction with detailed measurement of vascular geometry, vascular elasticity and blood rheology. The pulmonary arteries and veins were considered as elastic tubes and the "fifth-power law" was used to describe the pressure-flow relationship. For pulmonary capillaries, the "sheet-flow" theory was employed and the pressure-flow relationship was represented by the "fourth-power law". In this paper, the pressure-flow relationship for the whole pulmonary circulation and the longitudinal pressure distribution along the streamlines were studied. Our computed data showed general agreement with the experimental data for the normal subjects and the patients with mitral stenosis and chronic bronchitis in the literature. In conclusion, our continuum model can be used to predict the changes of steady flow in human pulmonary circulation.

  10. Computational Fluid Dynamics Model for Saltstone Vault 4 Vapor Space

    International Nuclear Information System (INIS)

    Lee, Si Young

    2005-01-01

    Computational fluid dynamics (CFD) methods have been used to estimate the flow patterns for vapor space inside the Saltstone Vault No.4 under different operating scenarios. The purpose of this work is to examine the gas motions inside the vapor space under the current vault configurations. A CFD model took three-dimensional transient momentum-energy coupled approach for the vapor space domain of the vault. The modeling calculations were based on prototypic vault geometry and expected normal operating conditions as defined by Waste Solidification Engineering. The modeling analysis was focused on the air flow patterns near the ventilated corner zones of the vapor space inside the Saltstone vault. The turbulence behavior and natural convection mechanism used in the present model were benchmarked against the literature information and theoretical results. The verified model was applied to the Saltstone vault geometry for the transient assessment of the air flow patterns inside the vapor space of the vault region using the boundary conditions as provided by the customer. The present model considered two cases for the estimations of the flow patterns within the vapor space. One is the reference baseline case. The other is for the negative temperature gradient between the roof inner and top grout surface temperatures intended for the potential bounding condition. The flow patterns of the vapor space calculated by the CFD model demonstrate that the ambient air comes into the vapor space of the vault through the lower-end ventilation hole, and it gets heated up by the Benard-cell type circulation before leaving the vault via the higher-end ventilation hole. The calculated results are consistent with the literature information

  11. Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

    Energy Technology Data Exchange (ETDEWEB)

    Zapol, Peter (Argonne National Laboratory, Argonne, IL); Bourg, Ian (Lawrence Berkeley National Laboratories, Berkeley, CA); Criscenti, Louise Jacqueline; Steefel, Carl I. (Lawrence Berkeley National Laboratories, Berkeley, CA); Schultz, Peter Andrew

    2011-10-01

    This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.

  12. Modeling UTLS water vapor: Transport/Chemistry interactions

    International Nuclear Information System (INIS)

    Gulstad, Line

    2005-01-01

    This thesis was initially meant to be a study on the impact on chemistry and climate from UTLS water vapor. However, the complexity of the UTLS water vapor and its recent changes turned out to be a challenge by it self. In the light of this, the overall motivation for the thesis became to study the processes controlling UTLS water vapor and its changes. Water vapor is the most important greenhouse gas, involved in important climate feedback loops. Thus, a good understanding of the chemical and dynamical behavior of water vapor in the atmosphere is crucial for understanding the climate changes in the last century. Additionally, parts of the work was motivated by the development of a coupled climate chemistry model based on the CAM3 model coupled with the Chemical Transport Model Oslo CTM2. The future work will be concentrated on the UTLS water vapor impact on chemistry and climate. We are currently studying long term trends in UTLS water vapor, focusing on identification of the different processes involved in the determination of such trends. The study is based on natural as well as anthropogenic climate forcings. The ongoing work on the development of a coupled climate chemistry model will continue within our group, in collaboration with Prof. Wei-Chyung Wang at the State University of New York, Albany. Valuable contacts with observational groups are established during the work on this thesis. These collaborations will be continued focusing on continuous model validation, as well as identification of trends and new features in UTLS water vapor, and other tracers in this region. (Author)

  13. Drift Scale Modeling: Study of Unsaturated Flow into a Drift Using a Stochastic Continuum Model

    International Nuclear Information System (INIS)

    Birkholzer, J.T.; Tsang, C.F.; Tsang, Y.W.; Wang, J.S

    1996-01-01

    Unsaturated flow in heterogeneous fractured porous rock was simulated using a stochastic continuum model (SCM). In this model, both the more conductive fractures and the less permeable matrix are generated within the framework of a single continuum stochastic approach, based on non-parametric indicator statistics. High-permeable fracture zones are distinguished from low-permeable matrix zones in that they have assigned a long range correlation structure in prescribed directions. The SCM was applied to study small-scale flow in the vicinity of an access tunnel, which is currently being drilled in the unsaturated fractured tuff formations at Yucca Mountain, Nevada. Extensive underground testing is underway in this tunnel to investigate the suitability of Yucca Mountain as an underground nuclear waste repository. Different flow scenarios were studied in the present paper, considering the flow conditions before and after the tunnel emplacement, and assuming steady-state net infiltration as well as episodic pulse infiltration. Although the capability of the stochastic continuum model has not yet been fully explored, it has been demonstrated that the SCM is a good alternative model feasible of describing heterogeneous flow processes in unsaturated fractured tuff at Yucca Mountain

  14. Uptake of mercury vapor by wheat. An assimilation model

    International Nuclear Information System (INIS)

    Browne, C.L.; Fang, S.C.

    1978-01-01

    Using a whole-plant chamber and 203 Hg-labeled mercury, a quantitative study was made of the effect of environmental parameters on the uptake, by wheat (Triticum aestivum), of metallic mercury vapor, an atmospheric pollutant. Factors were examined in relation to their influence on components of the gas-assimilation model, U(Hg) = (C/sub A' -- C/sub L')/(r/sub L.Hg/ + r/sub M.Hg/) where U(Hg) is the rate of mercury uptake per unit leaf surface, C/sub A'/ is the ambient mercury vapor concentration, C/sub L'/ is the mercury concentration at immobilization sites within the plant (assumed to be zero), r/sub L.Hg/ is the total leaf resistance to mercury vapor exchange, and r/sub M.Hg/ is a residual term to account for unexplained physical and biochemical resistances to mercury vapor uptake. Essentially all mercury vapor uptake was confined to the leaves. r/sub L.Hg/ was particularly influenced by illumination (0 to 12.8 klux), but unaffected by ambient temperature (17 to 33 0 C) and mercury vapor concentration (0 to 40 μg m -3 ). The principal limitation to mercury vapor uptake was r/sub M.Hg/, which was linearly related to leaf temperature, but unaffected by mercury vapor concentration and illumination, except for apparent high values in darkness. Knowing C/sub A'/ and estimating r/sub L.Hg/ and r/sub M.Hg/ from experimental data, mercury vapor uptake by wheat in light was accurately predicted for several durations of exposure using the above model

  15. Reproducing the nonlinear dynamic behavior of a structured beam with a generalized continuum model

    Science.gov (United States)

    Vila, J.; Fernández-Sáez, J.; Zaera, R.

    2018-04-01

    In this paper we study the coupled axial-transverse nonlinear vibrations of a kind of one dimensional structured solids by application of the so called Inertia Gradient Nonlinear continuum model. To show the accuracy of this axiomatic model, previously proposed by the authors, its predictions are compared with numeric results from a previously defined finite discrete chain of lumped masses and springs, for several number of particles. A continualization of the discrete model equations based on Taylor series allowed us to set equivalent values of the mechanical properties in both discrete and axiomatic continuum models. Contrary to the classical continuum model, the inertia gradient nonlinear continuum model used herein is able to capture scale effects, which arise for modes in which the wavelength is comparable to the characteristic distance of the structured solid. The main conclusion of the work is that the proposed generalized continuum model captures the scale effects in both linear and nonlinear regimes, reproducing the behavior of the 1D nonlinear discrete model adequately.

  16. Determination of boron isotope ratios by high-resolution continuum source molecular absorption spectrometry using graphite furnace vaporizers

    Science.gov (United States)

    Abad, Carlos; Florek, Stefan; Becker-Ross, Helmut; Huang, Mao-Dong; Heinrich, Hans-Joachim; Recknagel, Sebastian; Vogl, Jochen; Jakubowski, Norbert; Panne, Ulrich

    2017-10-01

    Boron isotope amount ratios n(10B)/n(11B) have been determined by monitoring the absorption spectrum of boron monohydride (BH) in a graphite furnace using high-resolution continuum source molecular absorption spectrometry (HR-CS-MAS). Bands (0 → 0) and (1 → 1) for the electronic transition X1Σ+ → A1Π were evaluated around wavelengths 433.1 nm and 437.1 nm respectively. Clean and free of memory effect molecular spectra of BH were recorded. In order to eliminate the memory effect of boron, a combination of 2% (v/v) hydrogen gas in argon and 1% trifluoromethane in argon, an acid solution of calcium chloride and mannitol as chemical modifiers was used. Partial least square regression (PLS) for analysis of samples and reference materials were applied. For this, a spectral library with different isotopes ratios for PLS regression was built. Results obtained around the 433.1 nm and 437.1 nm spectral regions are metrologically compatible with those reported by mass spectrometric methods. Moreover, for the evaluated region of 437 nm, an accuracy of 0.15‰ is obtained as the average deviation from the isotope reference materials. Expanded uncertainties with a coverage factor of k = 2 range between 0.15 and 0.44‰. This accuracy and precision are compatible with those obtained by mass spectrometry for boron isotope ratio measurements.

  17. Realistic Gamow shell model for resonance and continuum in atomic nuclei

    Science.gov (United States)

    Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.

    2018-02-01

    The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.

  18. Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals

    Directory of Open Access Journals (Sweden)

    Josefredo R. Pliego Jr

    2006-06-01

    Full Text Available Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.

  19. Molecular Models for DSMC Simulations of Metal Vapor Deposition

    OpenAIRE

    Venkattraman, A; Alexeenko, Alina A

    2010-01-01

    The direct simulation Monte Carlo (DSMC) method is applied here to model the electron‐beam (e‐beam) physical vapor deposition of copper thin films. A suitable molecular model for copper‐copper interactions have been determined based on comparisons with experiments for a 2D slit source. The model for atomic copper vapor is then used in axi‐symmetric DSMC simulations for analysis of a typical e‐beam metal deposition system with a cup crucible. The dimensional and non‐dimensional mass fluxes obt...

  20. Moving contact lines: linking molecular dynamics and continuum-scale modelling.

    Science.gov (United States)

    Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

    2018-05-04

    Despite decades of research, the modelling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily-life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide the link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which govern the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modelling, and highlight the opportunities for future developments in this area.

  1. Comparing Multidimensional and Continuum Models of Vocabulary Acquisition: An Empirical Examination of the Vocabulary Knowledge Scale

    Science.gov (United States)

    Stewart, Jeffrey; Batty, Aaron Olaf; Bovee, Nicholas

    2012-01-01

    Second language vocabulary acquisition has been modeled both as multidimensional in nature and as a continuum wherein the learner's knowledge of a word develops along a cline from recognition through production. In order to empirically examine and compare these models, the authors assess the degree to which the Vocabulary Knowledge Scale (VKS;…

  2. Construction of quantized gauge fields: continuum limit of the Abelian Higgs model in two dimensions

    International Nuclear Information System (INIS)

    Seiler, E.

    1981-01-01

    The author proves the existence of the continuum limit of the two-dimensional Higgs model for two cases: External gauge fields that are Hoelder continuous and may be non-Abelian, and the fully quantized Abelian model. In the latter case all Wightman axioms are verified except clustering. Important ingredients are a universal diamagnetic bound and correlation inequalities. (Auth.)

  3. A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

    Science.gov (United States)

    Mehdi Shishehbor; Fernando L. Dri; Robert J. Moon; Pablo D. Zavattieri

    2018-01-01

    We present a continuum-based structural model to study the mechanical behavior of cel- lulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their be- havior is obtained...

  4. Navier slip model of drag reduction by Leidenfrost vapor layers

    KAUST Repository

    Berry, Joseph D.; Vakarelski, Ivan Uriev; Chan, Derek Y. C.; Thoroddsen, Sigurdur T

    2017-01-01

    Recent experiments found that a hot solid sphere that is able to sustain a stable Leidenfrost vapor layer in a liquid exhibits significant drag reduction during free fall. The variation of the drag coefficient with Reynolds number deviates substantially from the characteristic drag crisis behavior at high Reynolds numbers. Measurements based on liquids of different viscosities show that the onset of the drag crisis depends on the viscosity ratio of the vapor to the liquid. Here we attempt to characterize the complexity of the Leidenfrost vapor layer with respect to its variable thickness and possible vapor circulation within, in terms of the Navier slip model that is defined by a slip length. Such a model can facilitate tangential flow and thereby alter the behavior of the boundary layer. Direct numerical and large eddy simulations of flow past a sphere at moderate to high Reynolds numbers (102≤Re≤4×104) are employed to quantify comparisons with experimental results, including the drag coefficient and the form of the downstream wake on the sphere. This provides a simple one parameter characterization of the drag reduction phenomenon due to a stable vapor layer that envelops a solid body.

  5. Navier slip model of drag reduction by Leidenfrost vapor layers

    KAUST Repository

    Berry, Joseph D.

    2017-10-17

    Recent experiments found that a hot solid sphere that is able to sustain a stable Leidenfrost vapor layer in a liquid exhibits significant drag reduction during free fall. The variation of the drag coefficient with Reynolds number deviates substantially from the characteristic drag crisis behavior at high Reynolds numbers. Measurements based on liquids of different viscosities show that the onset of the drag crisis depends on the viscosity ratio of the vapor to the liquid. Here we attempt to characterize the complexity of the Leidenfrost vapor layer with respect to its variable thickness and possible vapor circulation within, in terms of the Navier slip model that is defined by a slip length. Such a model can facilitate tangential flow and thereby alter the behavior of the boundary layer. Direct numerical and large eddy simulations of flow past a sphere at moderate to high Reynolds numbers (102≤Re≤4×104) are employed to quantify comparisons with experimental results, including the drag coefficient and the form of the downstream wake on the sphere. This provides a simple one parameter characterization of the drag reduction phenomenon due to a stable vapor layer that envelops a solid body.

  6. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review

    Directory of Open Access Journals (Sweden)

    Zhi Yan

    2017-01-01

    Full Text Available Piezoelectric nanomaterials (PNs are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

  7. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review.

    Science.gov (United States)

    Yan, Zhi; Jiang, Liying

    2017-01-26

    Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

  8. Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.

    Science.gov (United States)

    Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick

    2018-01-01

    In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.

  9. HYBRID CONTINUUM-DISCONTINUUM MODELLING OF ROCK FRACUTRE PROCESS IN BRAZILIAN TENSILE STRENGTH TEST

    Directory of Open Access Journals (Sweden)

    Huaming An

    2017-10-01

    Full Text Available A hybrid continuum-discontinuum method is introduced to model the rock failure process in Brazilian tensile strength (BTS test. The key component of the hybrid continuum-discontinuum method, i.e. transition from continuum to discontinuum through fracture and fragmentation, is introduced in detail. A laboratory test is conducted first to capture the rock fracture pattern in the BTS test while the tensile strength is calculated according to the peak value of the loading forces. Then the proposed method is used to model the rock behaviour during BTS test. The stress propagation is modelled and compared with those modelled by finite element method in literatures. In addition, the crack initiation and propagation are captured and compared with the facture patter in laboratory test. Moreover, the force-loading displacement curve is obtained which represents a typical brittle material failure process. Furthermore, the stress distributions along the vertical direction are compared with the theoretical solution. It is concluded that the hybrid continuum-discontinuum method can model the stress propagation process and the entire rock failure process in BTS test. The proposed method is a valuable numerical tool for studying the rock behaviour involving the fracture and fragmentation processes.

  10. Continuum Navier-Stokes modelling of water ow past fullerene molecules

    DEFF Research Database (Denmark)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

  11. Continuum Navier-Stokes modelling of water flow past fullerene molecules

    DEFF Research Database (Denmark)

    Walther, J. H.; Popadic, A.; Koumoutsakos, P.

    We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

  12. Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

    International Nuclear Information System (INIS)

    Pourali, Meisam; Maghari, Ali; Meloni, Simone; Magaletti, Francesco; Casciola, Carlo Massimo; Ciccotti, Giovanni

    2014-01-01

    We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities are greater than the molecular scale (∼10 times the molecular size). In presence of molecular scale features some of the continuum fields (e.g., density and momentum) are in good agreement with atomistic counterparts, but are smoother. On the contrary, other fields, such as the temperature field, present very large difference with respect to reference (atomistic) ones. This is due to the limited accuracy of some of the empirical relations used in continuum models, the equation of state of the fluid in the present example

  13. Design, modeling and control of a pneumatically actuated manipulator inspired by biological continuum structures

    International Nuclear Information System (INIS)

    Kang, Rongjie; Zheng Tianjiang; Guglielmino, Emanuele; Caldwell, Darwin G; Branson, David T

    2013-01-01

    Biological tentacles, such as octopus arms, have entirely flexible structures and virtually infinite degrees of freedom (DOF) that allow for elongation, shortening and bending at any point along the arm length. The amazing dexterity of biological tentacles has driven the growing implementation of continuum manipulators in robotic systems. This paper presents a pneumatic manipulator inspired by biological continuum structures in some of their key features and functions, such as continuum morphology, intrinsic compliance and stereotyped motions with hyper redundant DOF. The kinematics and dynamics of the manipulator are formulated and identified, and a hierarchical controller taking inspiration from the structure of an octopus nervous system is used to relate desired stereotyped motions to individual actuator inputs. Simulations and experiments are carried out to validate the model and prototype where good agreement was found between the two. (paper)

  14. Dynamical mass generation in the continuum Thirring model

    International Nuclear Information System (INIS)

    Girardello, L.; Immirzi, G.; Rossi, P.; Massachusetts Inst. of Tech., Cambridge; Massachusetts Inst. of Tech., Cambridge

    1982-01-01

    We study the renormalization of the Thirring model in the neighbourhood of μ = 0,g = -π/2, and find that on the trajectory which tends to this point when the scale goes to infinity the behaviour of the model reproduces what one obtains decomposing the N = 2 Gross-Neveu model. The existence of this trajectory is consistent with the dynamical mass generation found by McCoy and Wu in the discrete version of the massless model. (orig.)

  15. Numerical modeling of large field-induced strains in ferroelastic bodies: a continuum approach

    International Nuclear Information System (INIS)

    Raikher, Yu L; Stolbov, O V

    2008-01-01

    A consistent continuum model of a soft magnetic elastomer (SME) is presented and developed for the case of finite strain. The numeric algorithm enabling one to find the field-induced shape changes of an SME body is described. The reliability of the method is illustrated by several examples revealing specifics of the magnetostriction effect in SME samples of various geometries

  16. A New Conceptual Model for the Continuum of Land Rights | Whittal ...

    African Journals Online (AJOL)

    An aspect of this is land value and the degree of simplicity/complexity in land value is found to be well-aligned with the land rights types in the former continuum model. This is adopted as a suitable substitute for the former measure of informality/formality when locating land rights types on the horizontal axis. Legitimacy ...

  17. A continuum based fem model for friction stir welding-model development

    Energy Technology Data Exchange (ETDEWEB)

    Buffa, G. [Ohio State University, Department of Industrial, Welding and Systems Engineering, 1971 Neil Avenue, 210 Baker Systems, Columbus, OH 43210 (United States) and Dipartimento di Tecnologia Meccanica, Produzione e Ingegneria Gestionale, Universita di Palermo, Viale delle Scienze, 90128 Palermo (Italy)]. E-mail: g.buffa@dtpm.unipa.it; Hua, J. [Ohio State University, Department of Industrial, Welding and Systems Engineering, 1971 Neil Avenue, 210 Baker Systems, Columbus, OH 43210 (United States)]. E-mail: hua.14@osu.edu; Shivpuri, R. [Ohio State University, Department of Industrial, Welding and Systems Engineering, 1971 Neil Avenue, 210 Baker Systems, Columbus, OH 43210 (United States)]. E-mail: shivpuri.1@osu.edu; Fratini, L. [Dipartimento di Tecnologia Meccanica, Produzione e Ingegneria Gestionale, Universita di Palermo, Viale delle Scienze, 90128 Palermo (Italy)]. E-mail: abaqus@dtpm.unipa.it

    2006-03-15

    Although friction stir welding (FSW) has been successfully used to join materials that are difficult-to-weld or unweldeable by fusion welding methods, it is still in its early development stage and, therefore, a scientific knowledge based predictive model is of significant help for thorough understanding of FSW process. In this paper, a continuum based FEM model for friction stir welding process is proposed, that is 3D Lagrangian implicit, coupled, rigid-viscoplastic. This model is calibrated by comparing with experimental results of force and temperature distribution, then is used to investigate the distribution of temperature and strain in heat affect zone and the weld nugget. The model correctly predicts the non-symmetric nature of FSW process, and the relationships between the tool forces and the variation in the process parameters. It is found that the effective strain distribution is non-symmetric about the weld line while the temperature profile is almost symmetric in the weld zone.

  18. A continuum based fem model for friction stir welding-model development

    International Nuclear Information System (INIS)

    Buffa, G.; Hua, J.; Shivpuri, R.; Fratini, L.

    2006-01-01

    Although friction stir welding (FSW) has been successfully used to join materials that are difficult-to-weld or unweldeable by fusion welding methods, it is still in its early development stage and, therefore, a scientific knowledge based predictive model is of significant help for thorough understanding of FSW process. In this paper, a continuum based FEM model for friction stir welding process is proposed, that is 3D Lagrangian implicit, coupled, rigid-viscoplastic. This model is calibrated by comparing with experimental results of force and temperature distribution, then is used to investigate the distribution of temperature and strain in heat affect zone and the weld nugget. The model correctly predicts the non-symmetric nature of FSW process, and the relationships between the tool forces and the variation in the process parameters. It is found that the effective strain distribution is non-symmetric about the weld line while the temperature profile is almost symmetric in the weld zone

  19. Continuum-time Hamiltonian for the Baxter's model

    International Nuclear Information System (INIS)

    Libero, V.L.

    1983-01-01

    The associated Hamiltonian for the symmetric eight-vertex model is obtained by taking the time-continuous limit in an equivalent Ashkin-Teller model. The result is a Heisenberg Hamiltonian with coefficients J sub(x), J sub(y) and J sub(z) identical to those found by Sutherland for choices of the parameters a, b, c and d that bring the model close to the transition. The change in the operators is accomplished explicitly, the relation between the crossover operator for the Ashkin-Teller model and the energy operator for the eight-vertex model being obtained in a transparent form. (Author) [pt

  20. Stress transfer modeling in CNT reinforced composites using continuum mechanics

    International Nuclear Information System (INIS)

    Chaboki Khiabani, A.; Sadrnejad, S. A.; Yahyaeii, M.

    2008-01-01

    Because of the substantial difference in stiffness between matrix and nano tube in CNT composite, the stress transfer between them controls their mechanical properties. This paper investigates the said issue, analytically and numerically, in axial load using representative volume element. The analytical model was established based on the modified Cox's shear lag model with the use of some simplified assumptions. Some, in the developed shear lag model, the CNT assumes hollow fiber. Solving the governing differential equation. led the high shear stress, in interface especially in the CNT cap. In addition, some finite element models were performed with different aspect ratios and the shear stress pattern especially in interface was calculated numerically. Despite some simplified assumptions that were performed with these two models such as elastic behavior and full connectivity, and the comparison of their results with other numerical models show adequate agreement

  1. Comparative Assessment of Nonlocal Continuum Solvent Models Exhibiting Overscreening

    Directory of Open Access Journals (Sweden)

    Ren Baihua

    2017-01-01

    Full Text Available Nonlocal continua have been proposed to offer a more realistic model for the electrostatic response of solutions such as the electrolyte solvents prominent in biology and electrochemistry. In this work, we review three nonlocal models based on the Landau-Ginzburg framework which have been proposed but not directly compared previously, due to different expressions of the nonlocal constitutive relationship. To understand the relationships between these models and the underlying physical insights from which they are derive, we situate these models into a single, unified Landau-Ginzburg framework. One of the models offers the capacity to interpret how temperature changes affect dielectric response, and we note that the variations with temperature are qualitatively reasonable even though predictions at ambient temperatures are not quantitatively in agreement with experiment. Two of these models correctly reproduce overscreening (oscillations between positive and negative polarization charge densities, and we observe small differences between them when we simulate the potential between parallel plates held at constant potential. These computations require reformulating the two models as coupled systems of local partial differential equations (PDEs, and we use spectral methods to discretize both problems. We propose further assessments to discriminate between the models, particularly in regards to establishing boundary conditions and comparing to explicit-solvent molecular dynamics simulations.

  2. Morphodynamic modeling of the river pattern continuum (Invited)

    Science.gov (United States)

    Nicholas, A. P.

    2013-12-01

    Numerical models provide valuable tools for integrating understanding of fluvial processes and morphology. Moreover, they have considerable potential for use in investigating river responses to environmental change and catchment management, and for aiding the interpretation of alluvial deposits and landforms. For this potential to be realised fully, such models must be capable of representing diverse river styles and the spatial and temporal transitions between styles that are driven by changes in environmental forcing. However, while numerical modeling of rivers has advanced considerable over the past few decades, this has been accomplished largely by developing separate approaches to modeling single and multi-thread channels. Results are presented here from numerical simulations undertaken using a new model of river and floodplain co-evolution, applied to investigate the morphodynamics of large sand-bed rivers. This model solves the two-dimensional depth-averaged shallow water equations using a Godunov-type finite volume scheme, with a two-fraction representation of sediment transport, and includes the effects of secondary circulation, bank erosion and floodplain development due to the colonization of bar surfaces by vegetation. Simulation results demonstrate the feasibility of representing a wide range of fluvial styles (including braiding, meandering and anabranching channels) using relatively simple physics-based models, and provide insight into the controls on channel pattern diversity in large sand-bed rivers. Analysis of model sensitivity illustrates the important role of upstream boundary conditions as a control on channel dynamics. Moreover, this analysis highlights key uncertainties in model process representation and their implications for modelling river evolution in response to natural and anthropogenic-induced river disturbance.

  3. Detailed analysis of the continuum limit of a supersymmetric lattice model in 1D

    International Nuclear Information System (INIS)

    Huijse, L

    2011-01-01

    We present a full identification of lattice model properties with their field theoretical counterparts in the continuum limit for a supersymmetric model for itinerant spinless fermions on a one-dimensional chain. The continuum limit of this model is described by an N=(2,2) superconformal field theory (SCFT) with central charge c = 1. We identify states and operators in the lattice model with fields in the SCFT and we relate boundary conditions on the lattice to sectors in the field theory. We use the dictionary we develop in this paper to give a pedagogical explanation of a powerful tool to study supersymmetric models based on spectral flow (Huijse 2008 Phys. Rev. Lett. 101 146406). Finally, we employ the developed machinery to explain numerically observed properties of the particle density on the open chain presented in Beccaria and De Angelis (2005 Phys. Rev. Lett. 94 100401)

  4. Structural Continuum Modeling of Space Shuttle External Tank Foam Insulation

    Science.gov (United States)

    Steeve, Brian; Ayala, Sam; Purlee, T. Eric; Shaw, Phillip

    2006-01-01

    This document is a viewgraph presentation reporting on work in modeling the foam insulation of the Space Shuttle External Tank. An analytical understanding of foam mechanics is required to design against structural failure. The Space Shuttle External Tank is covered primarily with closed cell foam to: Prevent ice, Protect structure from ascent aerodynamic and engine plume heating, and Delay break-up during re-entry. It is important that the foam does not shed unacceptable debris during ascent environment. Therefore a modeling of the foam insulation was undertaken.

  5. Enthalpy model for heating, melting, and vaporization in laser ablation

    OpenAIRE

    Vasilios Alexiades; David Autrique

    2010-01-01

    Laser ablation is used in a growing number of applications in various areas including medicine, archaeology, chemistry, environmental and materials sciences. In this work the heat transfer and phase change phenomena during nanosecond laser ablation of a copper (Cu) target in a helium (He) background gas at atmospheric pressure are presented. An enthalpy model is outlined, which accounts for heating, melting, and vaporization of the target. As far as we know, this is the first model th...

  6. Continuum model for masonry: Parameter estimation and validation

    NARCIS (Netherlands)

    Lourenço, P.B.; Rots, J.G.; Blaauwendraad, J.

    1998-01-01

    A novel yield criterion that includes different strengths along each material axis is presented. The criterion includes two different fracture energies in tension and two different fracture energies in compression. The ability of the model to represent the inelastic behavior of orthotropic materials

  7. Numerical modeling and experimental simulation of vapor shield formation and divertor material erosion for ITER typical plasma disruptions

    International Nuclear Information System (INIS)

    Wuerz, H.; Arkhipov, N.I.; Bakhin, V.P.; Goel, B.; Hoebel, W.; Konkashbaev, I.; Landman, I.; Piazza, G.; Safronov, V.M.; Sherbakov, A.R.; Toporkov, D.A.; Zhitlukhin, A.M.

    1994-01-01

    The high divertor heat load during a tokamak plasma disruption results in sudden evaporation of a thin layer of divertor plate material, which acts as vapor shield and protects the target from further excessive evaporation. Formation and effectiveness of the vapor shield are theoretically modeled and experimentally investigated at the 2MK-200 facility under conditions simulating the thermal quench phase of ITER tokamak plasma disruptions. In the optical wavelength range C II, C III, C IV emission lines for graphite, Cu I, Cu II lines for copper and continuum radiation for tungsten samples are observed in the target plasma. The plasma expands along the magnetic field lines with velocities of (4±1)x10 6 cm/s for graphite and 10 5 cm/s for copper. Modeling was done with a radiation hydrodynamics code in one-dimensional planar geometry. The multifrequency radiation transport is treated in flux limited diffusion and in forward reverse transport approximation. In these first modeling studies the overall shielding efficiency for carbon and tungsten defined as ratio of the incident energy and the vaporization energy for power densities of 10 MW/cm 2 exceeds a factor of 30. The vapor shield is established within 2 μs, the power fraction to the target after 10 μs is below 3% and reaches in the stationary state after about 20 μs a value of around 1.5%. ((orig.))

  8. Continuum soil modeling in the static analysis of buried structures

    International Nuclear Information System (INIS)

    Julyk, L.J.; Marlow, R.S.; Moore, C.J.; Day, J.P.; Dyrness, A.D.

    1993-10-01

    Soil loading traditionally has been modeled as a hydrostatic pressure, a practice acceptable for many design applications. In the analyses of buried structure with predictive goals, soil compliance and load redistribution in the presence of soil plasticity are important factors to consider in determining the appropriate response of the structure. In the analysis of existing buried waste-storage tanks at the US Department of Energy's Hanford Site, three soil-tank interaction modeling considerations are addressed. First, the soil interacts with the tank as the tank expands and contracts during thermal cycles associated with changes in the heat generated by the waste material as a result of additions and subtractions of the waste. Second, the soil transfers loads from the surface to the tank and provides support by resisting radial displacement of the tank haunch. Third, conventional finite-element mesh development causes artificial stress concentrations in the soil associated with differential settlement

  9. Continuum and discrete approach in modeling biofilm development and structure: a review.

    Science.gov (United States)

    Mattei, M R; Frunzo, L; D'Acunto, B; Pechaud, Y; Pirozzi, F; Esposito, G

    2018-03-01

    The scientific community has recognized that almost 99% of the microbial life on earth is represented by biofilms. Considering the impacts of their sessile lifestyle on both natural and human activities, extensive experimental activity has been carried out to understand how biofilms grow and interact with the environment. Many mathematical models have also been developed to simulate and elucidate the main processes characterizing the biofilm growth. Two main mathematical approaches for biomass representation can be distinguished: continuum and discrete. This review is aimed at exploring the main characteristics of each approach. Continuum models can simulate the biofilm processes in a quantitative and deterministic way. However, they require a multidimensional formulation to take into account the biofilm spatial heterogeneity, which makes the models quite complicated, requiring significant computational effort. Discrete models are more recent and can represent the typical multidimensional structural heterogeneity of biofilm reflecting the experimental expectations, but they generate computational results including elements of randomness and introduce stochastic effects into the solutions.

  10. Continuum model of the two-component Becker-Döring equations

    Directory of Open Access Journals (Sweden)

    Ali Reza Soheili

    2004-01-01

    Full Text Available The process of collision between particles is a subject of interest in many fields of physics, astronomy, polymer physics, atmospheric physics, and colloid chemistry. If two types of particles are allowed to participate in the cluster coalescence, then the time evolution of the cluster distribution has been described by an infinite system of ordinary differential equations. In this paper, we describe the model with a second-order two-dimensional partial differential equation, as a continuum model.

  11. Heterogeneous traffic flow modelling using second-order macroscopic continuum model

    Science.gov (United States)

    Mohan, Ranju; Ramadurai, Gitakrishnan

    2017-01-01

    Modelling heterogeneous traffic flow lacking in lane discipline is one of the emerging research areas in the past few years. The two main challenges in modelling are: capturing the effect of varying size of vehicles, and the lack in lane discipline, both of which together lead to the 'gap filling' behaviour of vehicles. The same section length of the road can be occupied by different types of vehicles at the same time, and the conventional measure of traffic concentration, density (vehicles per lane per unit length), is not a good measure for heterogeneous traffic modelling. First aim of this paper is to have a parsimonious model of heterogeneous traffic that can capture the unique phenomena of gap filling. Second aim is to emphasize the suitability of higher-order models for modelling heterogeneous traffic. Third, the paper aims to suggest area occupancy as concentration measure of heterogeneous traffic lacking in lane discipline. The above mentioned two main challenges of heterogeneous traffic flow are addressed by extending an existing second-order continuum model of traffic flow, using area occupancy for traffic concentration instead of density. The extended model is calibrated and validated with field data from an arterial road in Chennai city, and the results are compared with those from few existing generalized multi-class models.

  12. Continuum modelling of silicon diffusion in indium gallium arsenide

    Science.gov (United States)

    Aldridge, Henry Lee, Jr.

    A possible method to overcome the physical limitations experienced by continued transistor scaling and continue improvements in performance and power consumption is integration of III-V semiconductors as alternative channel materials for logic devices. Indium Gallium Arsenide (InGaAs) is such a material from the III-V semiconductor family, which exhibit superior electron mobilities and injection velocities than that of silicon. In order for InGaAs integration to be realized, contact resistances must be minimized through maximizing activation of dopants in this material. Additionally, redistribution of dopants during processing must be clearly understood and ultimately controlled at the nanometer-scale. In this work, the activation and diffusion behavior of silicon, a prominent n-type dopant in InGaAs, has been characterized and subsequently modelled using the Florida Object Oriented Process and Device Simulator (FLOOPS). In contrast to previous reports, silicon exhibits non-negligible diffusion in InGaAs, even for smaller thermal budget rapid thermal anneals (RTAs). Its diffusion is heavily concentration-dependent, with broadening "shoulder-like" profiles when doping levels exceed 1-3x1019cm -3, for both ion-implanted and Molecular Beam Epitaxy (MBE)-grown cases. Likewise a max net-activation value of ˜1.7x1019cm -3 is consistently reached with enough thermal processing, regardless of doping method. In line with experimental results and several ab-initio calculation results, rapid concentration-dependent diffusion of Si in InGaAs and the upper limits of its activation is believed to be governed by cation vacancies that serve as compensating defects in heavily n-type regions of InGaAs. These results are ultimately in line with an amphoteric defect model, where the activation limits of dopants are an intrinsic limitation of the material, rather than governed by individual dopant species or their methods of incorporation. As a result a Fermi level dependent point

  13. Continuum mathematical modelling of pathological growth of blood vessels

    Science.gov (United States)

    Stadnik, N. E.; Dats, E. P.

    2018-04-01

    The present study is devoted to the mathematical modelling of a human blood vessel pathological growth. The vessels are simulated as the thin-walled circular tube. The boundary value problem of the surface growth of an elastic thin-walled cylinder is solved. The analytical solution is obtained in terms of velocities of stress strain state parameters. The condition of thinness allows us to study finite displacements of cylinder surfaces by means of infinitesimal deformations. The stress-strain state characteristics, which depend on the mechanical parameters of the biological processes, are numerically computed and graphically analysed.

  14. Water vapor absorption in the atmospheric window at 239 GHz

    Science.gov (United States)

    Bauer, A.; Godon, M.; Carlier, J.; Ma, Q.

    1995-01-01

    Absolute absorption rates of pure water vapor and mixtures of water vapor and nitrogen have been measured in the atmospheric window at 239 GHz. The dependence on pressure as well as temperature has been obtained. The experimental data are compared with several theoretical or empirical models, and satisfactory agreement is obtained with the models involving a continuum; in the case of pure water vapor, the continuum contribution based upon recent theoretical developments gives good results. The temperature dependence is stronger than that proposed in a commonly used atmospheric transmission model.

  15. An extended continuum model considering optimal velocity change with memory and numerical tests

    Science.gov (United States)

    Qingtao, Zhai; Hongxia, Ge; Rongjun, Cheng

    2018-01-01

    In this paper, an extended continuum model of traffic flow is proposed with the consideration of optimal velocity changes with memory. The new model's stability condition and KdV-Burgers equation considering the optimal velocities change with memory are deduced through linear stability theory and nonlinear analysis, respectively. Numerical simulation is carried out to study the extended continuum model, which explores how optimal velocity changes with memory affected velocity, density and energy consumption. Numerical results show that when considering the effects of optimal velocity changes with memory, the traffic jams can be suppressed efficiently. Both the memory step and sensitivity parameters of optimal velocity changes with memory will enhance the stability of traffic flow efficiently. Furthermore, numerical results demonstrates that the effect of optimal velocity changes with memory can avoid the disadvantage of historical information, which increases the stability of traffic flow on road, and so it improve the traffic flow stability and minimize cars' energy consumptions.

  16. A 3D steady-state model of a tendon-driven continuum soft manipulator inspired by the octopus arm

    International Nuclear Information System (INIS)

    Renda, F; Cianchetti, M; Giorelli, M; Arienti, A; Laschi, C

    2012-01-01

    Control and modelling of continuum robots are challenging tasks for robotic researchers. Most works on modelling are limited to piecewise constant curvature. In many cases they neglect to model the actuators or avoid a continuum approach. In particular, in the latter case this leads to a complex model hardly implemented. In this work, a geometrically exact steady-state model of a tendon-driven manipulator inspired by the octopus arm is presented. It takes a continuum approach, fast enough to be implemented in the control law, and includes a model of the actuation system. The model was experimentally validated and the results are reported. In conclusion, the model presented can be used as a tool for mechanical design of continuum tendon-driven manipulators, for planning control strategies or as internal model in an embedded system. (paper)

  17. Modeling and Prediction of Soil Water Vapor Sorption Isotherms

    DEFF Research Database (Denmark)

    Arthur, Emmanuel; Tuller, Markus; Moldrup, Per

    2015-01-01

    Soil water vapor sorption isotherms describe the relationship between water activity (aw) and moisture content along adsorption and desorption paths. The isotherms are important for modeling numerous soil processes and are also used to estimate several soil (specific surface area, clay content.......93) for a wide range of soils; and (ii) develop and test regression models for estimating the isotherms from clay content. Preliminary results show reasonable fits of the majority of the investigated empirical and theoretical models to the measured data although some models were not capable to fit both sorption...... directions accurately. Evaluation of the developed prediction equations showed good estimation of the sorption/desorption isotherms for tested soils....

  18. Development of Advanced Continuum Models that Incorporate Nanomechanical Deformation into Engineering Analysis.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy Alan; McDowell, David L.; Mayeur, Jason R.; Tucker, Garritt J.; Bammann, Douglas J.; Gao, Huajian

    2008-09-01

    Materials with characteristic structures at nanoscale sizes exhibit significantly different mechani-cal responses from those predicted by conventional, macroscopic continuum theory. For example,nanocrystalline metals display an inverse Hall-Petch effect whereby the strength of the materialdecreases with decreasing grain size. The origin of this effect is believed to be a change in defor-mation mechanisms from dislocation motion across grains and pileup at grain boundaries at mi-croscopic grain sizes to rotation of grains and deformation within grain boundary interface regionsfor nanostructured materials. These rotational defects are represented by the mathematical conceptof disclinations. The ability to capture these effects within continuum theory, thereby connectingnanoscale materials phenomena and macroscale behavior, has eluded the research community.The goal of our project was to develop a consistent theory to model both the evolution ofdisclinations and their kinetics. Additionally, we sought to develop approaches to extract contin-uum mechanical information from nanoscale structure to verify any developed continuum theorythat includes dislocation and disclination behavior. These approaches yield engineering-scale ex-pressions to quantify elastic and inelastic deformation in all varieties of materials, even those thatpossess highly directional bonding within their molecular structures such as liquid crystals, cova-lent ceramics, polymers and biological materials. This level of accuracy is critical for engineeringdesign and thermo-mechanical analysis is performed in micro- and nanosystems. The researchproposed here innovates on how these nanoscale deformation mechanisms should be incorporatedinto a continuum mechanical formulation, and provides the foundation upon which to develop ameans for predicting the performance of advanced engineering materials.4 AcknowledgmentThe authors acknowledge helpful discussions with Farid F. Abraham, Youping Chen, Terry J

  19. Landau-Zener transitions and Dykhne formula in a simple continuum model

    Science.gov (United States)

    Dunham, Yujin; Garmon, Savannah

    The Landau-Zener model describing the interaction between two linearly driven discrete levels is useful in describing many simple dynamical systems; however, no system is completely isolated from the surrounding environment. Here we examine a generalizations of the original Landau-Zener model to study simple environmental influences. We consider a model in which one of the discrete levels is replaced with a energy continuum, in which we find that the survival probability for the initially occupied diabatic level is unaffected by the presence of the continuum. This result can be predicted by assuming that each step in the evolution for the diabatic state evolves independently according to the Landau-Zener formula, even in the continuum limit. We also show that, at least for the simplest model, this result can also be predicted with the natural generalization of the Dykhne formula for open systems. We also observe dissipation as the non-escape probability from the discrete levels is no longer equal to one.

  20. A software platform for continuum modeling of ion channels based on unstructured mesh

    International Nuclear Information System (INIS)

    Tu, B; Bai, S Y; Xie, Y; Zhang, L B; Lu, B Z; Chen, M X

    2014-01-01

    Most traditional continuum molecular modeling adopted finite difference or finite volume methods which were based on a structured mesh (grid). Unstructured meshes were only occasionally used, but an increased number of applications emerge in molecular simulations. To facilitate the continuum modeling of biomolecular systems based on unstructured meshes, we are developing a software platform with tools which are particularly beneficial to those approaches. This work describes the software system specifically for the simulation of a typical, complex molecular procedure: ion transport through a three-dimensional channel system that consists of a protein and a membrane. The platform contains three parts: a meshing tool chain for ion channel systems, a parallel finite element solver for the Poisson–Nernst–Planck equations describing the electrodiffusion process of ion transport, and a visualization program for continuum molecular modeling. The meshing tool chain in the platform, which consists of a set of mesh generation tools, is able to generate high-quality surface and volume meshes for ion channel systems. The parallel finite element solver in our platform is based on the parallel adaptive finite element package PHG which wass developed by one of the authors [1]. As a featured component of the platform, a new visualization program, VCMM, has specifically been developed for continuum molecular modeling with an emphasis on providing useful facilities for unstructured mesh-based methods and for their output analysis and visualization. VCMM provides a graphic user interface and consists of three modules: a molecular module, a meshing module and a numerical module. A demonstration of the platform is provided with a study of two real proteins, the connexin 26 and hemolysin ion channels. (paper)

  1. A Model of Discrete-Continuum Time for a Simple Physical System

    Directory of Open Access Journals (Sweden)

    Karimov A. R.

    2008-04-01

    Full Text Available Proceeding from the assumption that the time flow of an individual object is a real physical value, in the framework of a physical kinetics approach we propose an analogy between time and temperature. The use of such an analogy makes it possible to work out a discrete-continuum model of time for a simple physical system. The possible physical properties of time for the single object and time for the whole system are discussed.

  2. Continuum model of the two-component Becker-Döring equations

    OpenAIRE

    Soheili, Ali Reza

    2004-01-01

    The process of collision between particles is a subject of interest in many fields of physics, astronomy, polymer physics, atmospheric physics, and colloid chemistry. If two types of particles are allowed to participate in the cluster coalescence, then the time evolution of the cluster distribution has been described by an infinite system of ordinary differential equations. In this paper, we describe the model with a second-order two-dimensional partial differential equation, as a continuum m...

  3. Continuum modelling of pantographic sheets for out-of-plane bifurcation and vibrational analysis

    Science.gov (United States)

    Giorgio, I.; Rizzi, N. L.; Turco, E.

    2017-11-01

    A nonlinear two-dimensional (2D) continuum with a latent internal structure is introduced as a coarse model of a plane network of beams which, in turn, is assumed as a model of a pantographic structure made up by two families of equispaced beams, superimposed and connected by pivots. The deformation measures of the beams of the network and that of the 2D body are introduced and the former are expressed in terms of the latter by making some kinematical assumptions. The expressions for the strain and kinetic energy densities of the network are then introduced and given in terms of the kinematic quantities of the 2D continuum. To account for the modelling abilities of the 2D continuum in the linear range, the eigenmode and eigenfrequencies of a given specimen are determined. The buckling and post-buckling behaviour of the same specimen, subjected to two different loading conditions are analysed as tests in the nonlinear range. The problems have been solved numerically by means of the COMSOL Multiphysics finite element software.

  4. Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

    International Nuclear Information System (INIS)

    Mitran, Sorin

    2013-01-01

    The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale

  5. Continuum model for water movement in an unsaturated fractured rock mass

    International Nuclear Information System (INIS)

    Peters, R.R.; Klavetter, E.A.

    1988-01-01

    The movement of fluids in a fractured, porous medium has been the subject of considerable study. This paper presents a continuum model that may be used to evaluate the isothermal movement of water in an unsaturated, fractured, porous medium under slowly changing conditions. This continuum model was developed for use in evaluating the unsaturated zone at the Yucca Mountain site as a potential repository for high-level nuclear waste. Thus its development has been influenced by the conditions thought to be present at Yucca Mountain. A macroscopic approach and a microscopic approach are used to develop a continuum model to evaluate water movement in a fractured rock mass. Both approaches assume that the pressure head in the fractures and the matrix are identical in a plane perpendicular to flow. Both approaches lead to a single-flow equation for a fractured rock mass. The two approaches are used to calculate unsaturated hydrologic properties, i.e., relative permeability and saturation as a function of pressure head, for several types of tuff underlying Yucca Mountain, using the best available hydrologic data for the matrix and the fractures. Rock mass properties calculated by both approaches are similar

  6. Memory binding in clinical and non-clinical psychotic experiences: how does the continuum model fare?

    Science.gov (United States)

    Chhabra, S; Badcock, J C; Maybery, M T

    2013-07-01

    Both clinical and non-clinical auditory hallucinations (AH) have been associated with source memory deficits, supporting a continuum of underlying cognitive mechanisms, though few studies have employed the same task in patient and nonpatient samples. Recent commentators have called for more debate on the continuum model of psychosis. Consequently, the current study investigated the continuity model of AH with reference to memory binding. We used an identical voice and word recognition memory task to assess binding in two separate studies of: (1) healthy hallucination-prone individuals and controls (30 high and 30 low scorers on the Launay-Slade Hallucination Scale-Revised) and (2) schizophrenia patient samples (32 with AH, 32 without AH) and 32 healthy controls. There was no evidence of impaired binding in high hallucination-prone, compared to low hallucination-prone individuals. In contrast, individuals with schizophrenia (both with and without AH) had difficulties binding (remembering "who said what"), alongside difficulties remembering individual words and voices. Binding ability and memory for voices were also negatively linked to the loudness of hallucinated voices reported by patients with AH. These findings suggest that different mechanisms may exist in clinical and non-clinical hallucinators, adding to the growing debate on the continuum model of psychotic symptoms.

  7. Continuum shell-model study of 16O and 40Ca

    International Nuclear Information System (INIS)

    Heil, V.; Stock, W.

    1976-06-01

    Continuum shell-model calculations of the E1 and E2 strengths in 16 O and 40 Ca are presented. A consistent microscopic description of both the giant resonances and isospin forbidden E1- transitions between bound states can be achieved through 1) a careful choice of the single-particle potential, 2) the use of a finite-range residual interaction (including the Coulomb particle-hole force), and 3) the removal of spurious states. The results obtained within the separation expansion approximation of Birkholz are in reasonable agreement with measured photonucleon angular distributions and formfactors for electroexcitation. The influence of the continuum on the isospin mixing in bound states is found to be very strong. (orig.) [de

  8. Advances in modeling of chemical vapor infiltration for tube fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Technology

    1998-04-01

    The forced flow/thermal gradient chemical vapor infiltration process (FCVI) can be used for fabrication of tube-shaped components of ceramic matrix composites. Recent experimental work at Oak Ridge National Laboratory (ORNL) includes process and materials development studies using a small tube reactor. Use of FCVI for this geometry involves significant changes in fixturing as compared to disk-shaped preforms previously fabricated. The authors have used their computer model of the CVI process to simulate tube densification and to identify process modifications that will decrease processing time. This report presents recent model developments and applications.

  9. Enthalpy model for heating, melting, and vaporization in laser ablation

    Directory of Open Access Journals (Sweden)

    Vasilios Alexiades

    2010-09-01

    Full Text Available Laser ablation is used in a growing number of applications in various areas including medicine, archaeology, chemistry, environmental and materials sciences. In this work the heat transfer and phase change phenomena during nanosecond laser ablation of a copper (Cu target in a helium (He background gas at atmospheric pressure are presented. An enthalpy model is outlined, which accounts for heating, melting, and vaporization of the target. As far as we know, this is the first model that connects the thermodynamics and underlying kinetics of this challenging phase change problem in a self-consistent way.

  10. Study on an equivalent continuum model at the Mizunami Underground Research Laboratory

    International Nuclear Information System (INIS)

    Tanno, Takeo; Sato, Toshinori; Matsui, Hiroya; Sanada, Hiroyuki; Kumasaka, Hiroo; Tada, Hiroyuki

    2012-01-01

    The Japan Atomic Energy Agency (JAEA) is conducting the MIzunami Underground research laboratory (MIU) Project in order to develop comprehensive geological investigation and engineering techniques for deep underground applications (e.g. geological disposal of HLW). This modelling study has a two-fold objective, to contribute to the evaluation of the mechanical stability of shaft and research drifts, and to plan the future studies. A crack tensor model, a method of an equivalent continuum model, has been studied at the MIU. In this study, the relationship between the estimated crack tensor parameters and the rock mass classification was revealed. (author)

  11. A continuum membrane model for small deformations of a spider orb-web

    Science.gov (United States)

    Morassi, Antonino; Soler, Alejandro; Zaera, Ramón

    2017-09-01

    In this paper we propose a continuum membrane model for the infinitesimal deformation of a spider web. The model is derived in the simple context of axially-symmetric webs formed by radial threads connected with circumferential threads belonging to concentric circles. Under suitable assumption on the tensile pre-stress acting in the referential configuration, the out-of-plane static equilibrium and the free transverse and in-plane vibration of a supported circular orb-web are studied in detail. The accuracy of the model in describing a discrete spider web is numerically investigated.

  12. Ionic Solution: What Goes Right and Wrong with Continuum Solvation Modeling.

    Science.gov (United States)

    Wang, Changhao; Ren, Pengyu; Luo, Ray

    2017-12-14

    Solvent-mediated electrostatic interactions were well recognized to be important in the structure and function of molecular systems. Ionic interaction is an important component in electrostatic interactions, especially in highly charged molecules, such as nucleic acids. Here, we focus on the quality of the widely used Poisson-Boltzmann surface area (PBSA) continuum models in modeling ionic interactions by comparing with both explicit solvent simulations and the experiment. In this work, the molality-dependent chemical potentials for sodium chloride (NaCl) electrolyte were first simulated in the SPC/E explicit solvent. Our high-quality simulation agrees well with both the previous study and the experiment. Given the free-energy simulations in SPC/E as the benchmark, we used the same sets of snapshots collected in the SPC/E solvent model for PBSA free-energy calculations in the hope to achieve the maximum consistency between the two solvent models. Our comparative analysis shows that the molality-dependent chemical potentials of NaCl were reproduced well with both linear PB and nonlinear PB methods, although nonlinear PB agrees better with SPC/E and the experiment. Our free-energy simulations also show that the presence of salt increases the hydrophobic effect in a nonlinear fashion, in qualitative agreement with previous theoretical studies of Onsager and Samaras. However, the lack of molality-dependency in the nonelectrostatics continuum models dramatically reduces the overall quality of PBSA methods in modeling salt-dependent energetics. These analyses point to further improvements needed for more robust modeling of solvent-mediated interactions by the continuum solvation frameworks.

  13. A New Approach to the Modeling and Analysis of Fracture through Extension of Continuum Mechanics to the Nanoscale

    KAUST Repository

    Sendova, T.; Walton, J. R.

    2010-01-01

    In this paper we focus on the analysis of the partial differential equations arising from a new approach to modeling brittle fracture based on an extension of continuum mechanics to the nanoscale. It is shown that ascribing constant surface tension

  14. Validation of the Continuum of Care Conceptual Model for Athletic Therapy

    Directory of Open Access Journals (Sweden)

    Mark R. Lafave

    2015-01-01

    Full Text Available Utilization of conceptual models in field-based emergency care currently borrows from existing standards of medical and paramedical professions. The purpose of this study was to develop and validate a comprehensive conceptual model that could account for injuries ranging from nonurgent to catastrophic events including events that do not follow traditional medical or prehospital care protocols. The conceptual model should represent the continuum of care from the time of initial injury spanning to an athlete’s return to participation in their sport. Finally, the conceptual model should accommodate both novices and experts in the AT profession. This paper chronicles the content validation steps of the Continuum of Care Conceptual Model for Athletic Therapy (CCCM-AT. The stages of model development were domain and item generation, content expert validation using a three-stage modified Ebel procedure, and pilot testing. Only the final stage of the modified Ebel procedure reached a priori 80% consensus on three domains of interest: (1 heading descriptors; (2 the order of the model; (3 the conceptual model as a whole. Future research is required to test the use of the CCCM-AT in order to understand its efficacy in teaching and practice within the AT discipline.

  15. Shell model with several particles in the continuum: application to the two-proton decay

    International Nuclear Information System (INIS)

    Rotureau, J.

    2005-02-01

    The recent experimental results concerning nuclei at the limit of stability close to the drip-lines and in particular the two-proton emitters require a development of new methodologies to reliably calculate and understand properties of those exotic physical systems. In this work we have extended the Shell Model Embedded in the Continuum (SMEC) in order to describe the coupling with two particles in the scattering continuum. We have obtained a microscopic description of the two-proton emission that takes into account the antisymmetrization of the total wavefunction, the configuration mixing and the three-body asymptotics. We have studied the decay of the 1 2 - state in 18 Ne in two limiting cases: (i) a sequential emission of two protons through the correlated continuum of 17 F and (ii) emission of 2 He cluster that disintegrates because of the final state interaction (diproton emission). Independently of the choice of the effective interaction we have observed that the two-proton emission of the 1 2 - in 18 Ne is mainly a sequential process; the ratio between the widths of the diproton emission and the sequential decay does not exceed 8% in any case. (author)

  16. Homogeneity of Continuum Model of an Unsteady State Fixed Bed Reactor for Lean CH4 Oxidation

    Directory of Open Access Journals (Sweden)

    Subagjo

    2014-07-01

    Full Text Available In this study, the homogeneity of the continuum model of a fixed bed reactor operated in steady state and unsteady state systems for lean CH4 oxidation is investigated. The steady-state fixed bed reactor system was operated under once-through direction, while the unsteady-state fixed bed reactor system was operated under flow reversal. The governing equations consisting of mass and energy balances were solved using the FlexPDE software package, version 6. The model selection is indispensable for an effective calculation since the simulation of a reverse flow reactor is time-consuming. The homogeneous and heterogeneous models for steady state operation gave similar conversions and temperature profiles, with a deviation of 0.12 to 0.14%. For reverse flow operation, the deviations of the continuum models of thepseudo-homogeneous and heterogeneous models were in the range of 25-65%. It is suggested that pseudo-homogeneous models can be applied to steady state systems, whereas heterogeneous models have to be applied to unsteady state systems.

  17. Mathematical toy model inspired by the problem of the adaptive origins of the sexual orientation continuum

    Science.gov (United States)

    Skinner, Brian

    2016-09-01

    Same-sex sexual behaviour is ubiquitous in the animal kingdom, but its adaptive origins remain a prominent puzzle. Here, I suggest the possibility that same-sex sexual behaviour arises as a consequence of the competition between an evolutionary drive for a wide diversity in traits, which improves the adaptability of a population, and a drive for sexual dichotomization of traits, which promotes opposite-sex attraction and increases the rate of reproduction. This trade-off is explored via a simple mathematical `toy model'. The model exhibits a number of interesting features and suggests a simple mathematical form for describing the sexual orientation continuum.

  18. Continuum damage model for ferroelectric materials and its application to multilayer actuators

    Science.gov (United States)

    Gellmann, Roman; Ricoeur, Andreas

    2016-05-01

    In this paper a micromechanical continuum damage model for ferroelectric materials is presented. As a constitutive law it is implemented into a finite element (FE) code. The model is based on micromechanical considerations of domain switching and its interaction with microcrack growth and coalescence. A FE analysis of a multilayer actuator is performed, showing the initiation of damage zones at the electrode tips during the poling process. Further, the influence of mechanical pre-stressing on damage evolution and actuating properties is investigated. The results provided in this work give useful information on the damage of advanced piezoelectric devices and their optimization.

  19. An extended continuum model accounting for the driver's timid and aggressive attributions

    International Nuclear Information System (INIS)

    Cheng, Rongjun; Ge, Hongxia; Wang, Jufeng

    2017-01-01

    Considering the driver's timid and aggressive behaviors simultaneously, a new continuum model is put forwarded in this paper. By applying the linear stability theory, we presented the analysis of new model's linear stability. Through nonlinear analysis, the KdV–Burgers equation is derived to describe density wave near the neutral stability line. Numerical results verify that aggressive driving is better than timid act because the aggressive driver will adjust his speed timely according to the leading car's speed. The key improvement of this new model is that the timid driving deteriorates traffic stability while the aggressive driving will enhance traffic stability. The relationship of energy consumption between the aggressive and timid driving is also studied. Numerical results show that aggressive driver behavior can not only suppress the traffic congestion but also reduce the energy consumption. - Highlights: • A new continuum model is developed with the consideration of the driver's timid and aggressive behaviors simultaneously. • Applying the linear stability theory, the new model's linear stability is obtained. • Through nonlinear analysis, the KdV–Burgers equation is derived. • The energy consumption for this model is studied.

  20. An extended continuum model accounting for the driver's timid and aggressive attributions

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Rongjun; Ge, Hongxia [Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211 (China); Jiangsu Province Collaborative Innovation Center for Modern Urban Traffic Technologies, Nanjing 210096 (China); National Traffic Management Engineering and Technology Research Centre Ningbo University Sub-centre, Ningbo 315211 (China); Wang, Jufeng, E-mail: wjf@nit.zju.edu.cn [Ningbo Institute of Technology, Zhejiang University, Ningbo 315100 (China)

    2017-04-18

    Considering the driver's timid and aggressive behaviors simultaneously, a new continuum model is put forwarded in this paper. By applying the linear stability theory, we presented the analysis of new model's linear stability. Through nonlinear analysis, the KdV–Burgers equation is derived to describe density wave near the neutral stability line. Numerical results verify that aggressive driving is better than timid act because the aggressive driver will adjust his speed timely according to the leading car's speed. The key improvement of this new model is that the timid driving deteriorates traffic stability while the aggressive driving will enhance traffic stability. The relationship of energy consumption between the aggressive and timid driving is also studied. Numerical results show that aggressive driver behavior can not only suppress the traffic congestion but also reduce the energy consumption. - Highlights: • A new continuum model is developed with the consideration of the driver's timid and aggressive behaviors simultaneously. • Applying the linear stability theory, the new model's linear stability is obtained. • Through nonlinear analysis, the KdV–Burgers equation is derived. • The energy consumption for this model is studied.

  1. A Continuum Damage Mechanics Model to Predict Kink-Band Propagation Using Deformation Gradient Tensor Decomposition

    Science.gov (United States)

    Bergan, Andrew C.; Leone, Frank A., Jr.

    2016-01-01

    A new model is proposed that represents the kinematics of kink-band formation and propagation within the framework of a mesoscale continuum damage mechanics (CDM) model. The model uses the recently proposed deformation gradient decomposition approach to represent a kink band as a displacement jump via a cohesive interface that is embedded in an elastic bulk material. The model is capable of representing the combination of matrix failure in the frame of a misaligned fiber and instability due to shear nonlinearity. In contrast to conventional linear or bilinear strain softening laws used in most mesoscale CDM models for longitudinal compression, the constitutive response of the proposed model includes features predicted by detailed micromechanical models. These features include: 1) the rotational kinematics of the kink band, 2) an instability when the peak load is reached, and 3) a nonzero plateau stress under large strains.

  2. Modelling and numerical simulation of liquid-vapor phase transitions

    International Nuclear Information System (INIS)

    Caro, F.

    2004-11-01

    This work deals with the modelling and numerical simulation of liquid-vapor phase transition phenomena. The study is divided into two part: first we investigate phase transition phenomena with a Van Der Waals equation of state (non monotonic equation of state), then we adopt an alternative approach with two equations of state. In the first part, we study the classical viscous criteria for selecting weak solutions of the system used when the equation of state is non monotonic. Those criteria do not select physical solutions and therefore we focus a more recent criterion: the visco-capillary criterion. We use this criterion to exactly solve the Riemann problem (which imposes solving an algebraic scalar non linear equation). Unfortunately, this step is quite costly in term of CPU which prevent from using this method as a ground for building Godunov solvers. That is why we propose an alternative approach two equations of state. Using the least action principle, we propose a phase changing two-phase flow model which is based on the second thermodynamic principle. We shall then describe two equilibrium submodels issued from the relaxations processes when instantaneous equilibrium is assumed. Despite the weak hyperbolicity of the last sub-model, we propose stable numerical schemes based on a two-step strategy involving a convective step followed by a relaxation step. We show the ability of the system to simulate vapor bubbles nucleation. (author)

  3. Implementing a continuum of care model for older people - results from a Swedish case study

    Directory of Open Access Journals (Sweden)

    Anna Duner

    2011-11-01

    Full Text Available Introduction: There is a need for integrated care and smooth collaboration between care-providing organisations and professions to create a continuum of care for frail older people. However, collaboration between organisations and professions is often problematic. The aim of this study was to examine the process of implementing a new continuum of care model in a complex organisational context, and illuminate some of the challenges involved. The introduced model strived to connect three organisations responsible for delivering health and social care to older people: the regional hospital, primary health care and municipal eldercare.Methods: The actions of the actors involved in the process of implementing the model were understood to be shaped by the actors' understanding, commitment and ability. This article is based on 44 qualitative interviews performed on four occasions with 26 key actors at three organisational levels within these three organisations.Results and conclusions: The results point to the importance of paying regard to the different cultures of the organisations when implementing a new model. The role of upper management emerged as very important. Furthermore, to be accepted, the model has to be experienced as effectively dealing with real problems in the everyday practice of the actors in the organisations, from the bottom to the top.

  4. Implementing a continuum of care model for older people - results from a Swedish case study

    Directory of Open Access Journals (Sweden)

    Anna Duner

    2011-11-01

    Full Text Available Introduction: There is a need for integrated care and smooth collaboration between care-providing organisations and professions to create a continuum of care for frail older people. However, collaboration between organisations and professions is often problematic. The aim of this study was to examine the process of implementing a new continuum of care model in a complex organisational context, and illuminate some of the challenges involved. The introduced model strived to connect three organisations responsible for delivering health and social care to older people: the regional hospital, primary health care and municipal eldercare. Methods: The actions of the actors involved in the process of implementing the model were understood to be shaped by the actors' understanding, commitment and ability. This article is based on 44 qualitative interviews performed on four occasions with 26 key actors at three organisational levels within these three organisations. Results and conclusions: The results point to the importance of paying regard to the different cultures of the organisations when implementing a new model. The role of upper management emerged as very important. Furthermore, to be accepted, the model has to be experienced as effectively dealing with real problems in the everyday practice of the actors in the organisations, from the bottom to the top.

  5. Modeling flow in fractured medium. Uncertainty analysis with stochastic continuum approach

    International Nuclear Information System (INIS)

    Niemi, A.

    1994-01-01

    For modeling groundwater flow in formation-scale fractured media, no general method exists for scaling the highly heterogeneous hydraulic conductivity data to model parameters. The deterministic approach is limited in representing the heterogeneity of a medium and the application of fracture network models has both conceptual and practical limitations as far as site-scale studies are concerned. The study investigates the applicability of stochastic continuum modeling at the scale of data support. No scaling of the field data is involved, and the original variability is preserved throughout the modeling. Contributions of various aspects to the total uncertainty in the modeling prediction can also be determined with this approach. Data from five crystalline rock sites in Finland are analyzed. (107 refs., 63 figs., 7 tabs.)

  6. Continuum Damage Mechanics Models for the Analysis of Progressive Failure in Open-Hole Tension Laminates

    Science.gov (United States)

    Song, Kyonchan; Li, Yingyong; Rose, Cheryl A.

    2011-01-01

    The performance of a state-of-the-art continuum damage mechanics model for interlaminar damage, coupled with a cohesive zone model for delamination is examined for failure prediction of quasi-isotropic open-hole tension laminates. Limitations of continuum representations of intra-ply damage and the effect of mesh orientation on the analysis predictions are discussed. It is shown that accurate prediction of matrix crack paths and stress redistribution after cracking requires a mesh aligned with the fiber orientation. Based on these results, an aligned mesh is proposed for analysis of the open-hole tension specimens consisting of different meshes within the individual plies, such that the element edges are aligned with the ply fiber direction. The modeling approach is assessed by comparison of analysis predictions to experimental data for specimen configurations in which failure is dominated by complex interactions between matrix cracks and delaminations. It is shown that the different failure mechanisms observed in the tests are well predicted. In addition, the modeling approach is demonstrated to predict proper trends in the effect of scaling on strength and failure mechanisms of quasi-isotropic open-hole tension laminates.

  7. The effect of diffusion in a new viscous continuum traffic model

    International Nuclear Information System (INIS)

    Yu Lei; Li Tong; Shi Zhongke

    2010-01-01

    In this Letter, we propose a new continuum traffic model with a viscous term. The linear stability condition for viscous shock waves is derived. We derive the Korteweg-de Vries (KdV) equation near the neutral stability line. Then we investigate the effect of the viscous term by numerical simulations. The results show that viscosity may induce oscillations and the amplitude of the oscillation increases as the viscosity coefficient increases. This agrees with the linear stability condition. The local clusters are compressed by increasing the viscosity coefficient in the cluster study.

  8. The effect of diffusion in a new viscous continuum traffic model

    Energy Technology Data Exchange (ETDEWEB)

    Yu Lei, E-mail: yuleijk@126.co [College of Automation, Northwestern Polytechnical University, Xi' an, ShaanXi (China); Li Tong [Department of Mathematics, University of Iowa, Iowa City, IA (United States); Shi Zhongke [College of Automation, Northwestern Polytechnical University, Xi' an, ShaanXi (China)

    2010-05-10

    In this Letter, we propose a new continuum traffic model with a viscous term. The linear stability condition for viscous shock waves is derived. We derive the Korteweg-de Vries (KdV) equation near the neutral stability line. Then we investigate the effect of the viscous term by numerical simulations. The results show that viscosity may induce oscillations and the amplitude of the oscillation increases as the viscosity coefficient increases. This agrees with the linear stability condition. The local clusters are compressed by increasing the viscosity coefficient in the cluster study.

  9. Elasticity of fractal materials using the continuum model with non-integer dimensional space

    Science.gov (United States)

    Tarasov, Vasily E.

    2015-01-01

    Using a generalization of vector calculus for space with non-integer dimension, we consider elastic properties of fractal materials. Fractal materials are described by continuum models with non-integer dimensional space. A generalization of elasticity equations for non-integer dimensional space, and its solutions for the equilibrium case of fractal materials are suggested. Elasticity problems for fractal hollow ball and cylindrical fractal elastic pipe with inside and outside pressures, for rotating cylindrical fractal pipe, for gradient elasticity and thermoelasticity of fractal materials are solved.

  10. Letter: Modeling reactive shock waves in heterogeneous solids at the continuum level with stochastic differential equations

    Science.gov (United States)

    Kittell, D. E.; Yarrington, C. D.; Lechman, J. B.; Baer, M. R.

    2018-05-01

    A new paradigm is introduced for modeling reactive shock waves in heterogeneous solids at the continuum level. Inspired by the probability density function methods from turbulent reactive flows, it is hypothesized that the unreacted material microstructures lead to a distribution of heat release rates from chemical reaction. Fluctuations in heat release, rather than velocity, are coupled to the reactive Euler equations which are then solved via the Riemann problem. A numerically efficient, one-dimensional hydrocode is used to demonstrate this new approach, and simulation results of a representative impact calculation (inert flyer into explosive target) are discussed.

  11. Performance test of multicomponent quantum mechanical calculation with polarizable continuum model for proton chemical shift.

    Science.gov (United States)

    Kanematsu, Yusuke; Tachikawa, Masanori

    2015-05-21

    Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.

  12. Teaching Genetic Counseling Skills: Incorporating a Genetic Counseling Adaptation Continuum Model to Address Psychosocial Complexity.

    Science.gov (United States)

    Shugar, Andrea

    2017-04-01

    Genetic counselors are trained health care professionals who effectively integrate both psychosocial counseling and information-giving into their practice. Preparing genetic counseling students for clinical practice is a challenging task, particularly when helping them develop effective and active counseling skills. Resistance to incorporating these skills may stem from decreased confidence, fear of causing harm or a lack of clarity of psycho-social goals. The author reflects on the personal challenges experienced in teaching genetic counselling students to work with psychological and social complexity, and proposes a Genetic Counseling Adaptation Continuum model and methodology to guide students in the use of advanced counseling skills.

  13. Promoting culturally competent chronic pain management using the clinically relevant continuum model.

    Science.gov (United States)

    Monsivais, Diane B

    2011-06-01

    This article reviews the culture of biomedicine and current practices in pain management education, which often merge to create a hostile environment for effective chronic pain care. Areas of cultural tensions in chronic pain frequently involve the struggle to achieve credibility regarding one's complaints of pain (or being believed that the pain is real) and complying with pain medication protocols. The clinically relevant continuum model is presented as a framework allowing providers to approach care from an evidence-based, culturally appropriate (patient centered) perspective that takes into account the highest level of evidence available, provider expertise, and patient preferences and values. Copyright © 2011 Elsevier Inc. All rights reserved.

  14. Literature Reviews on Modeling Internal Geometry of Textile Composites and Rate-Independent Continuum Damage

    Science.gov (United States)

    Su-Yuen, Hsu

    2011-01-01

    Textile composite materials have good potential for constructing composite structures where the effects of three-dimensional stresses are critical or geometric complexity is a manufacturing concern. There is a recent interest in advancing competence within Langley Research Center for modeling the degradation of mechanical properties of textile composites. In an initial effort, two critical areas are identified to pursue: (1) Construction of internal geometry of textile composites, and (2) Rate-independent continuum damage mechanics. This report documents reviews on the two subjects. Various reviewed approaches are categorized, their assumptions, methods, and progress are briefed, and then critiques are presented. Each review ends with recommended research.

  15. Modeling and measurement of boiling point elevation during water vaporization from aqueous urea for SCR applications

    International Nuclear Information System (INIS)

    Dan, Ho Jin; Lee, Joon Sik

    2016-01-01

    Understanding of water vaporization is the first step to anticipate the conversion process of urea into ammonia in the exhaust stream. As aqueous urea is a mixture and the urea in the mixture acts as a non-volatile solute, its colligative properties should be considered during water vaporization. The elevation of boiling point for urea water solution is measured with respect to urea mole fraction. With the boiling-point elevation relation, a model for water vaporization is proposed underlining the correction of the heat of vaporization of water in the urea water mixture due to the enthalpy of urea dissolution in water. The model is verified by the experiments of water vaporization as well. Finally, the water vaporization model is applied to the water vaporization of aqueous urea droplets. It is shown that urea decomposition can begin before water evaporation finishes due to the boiling-point elevation

  16. Modeling and measurement of boiling point elevation during water vaporization from aqueous urea for SCR applications

    Energy Technology Data Exchange (ETDEWEB)

    Dan, Ho Jin; Lee, Joon Sik [Seoul National University, Seoul (Korea, Republic of)

    2016-03-15

    Understanding of water vaporization is the first step to anticipate the conversion process of urea into ammonia in the exhaust stream. As aqueous urea is a mixture and the urea in the mixture acts as a non-volatile solute, its colligative properties should be considered during water vaporization. The elevation of boiling point for urea water solution is measured with respect to urea mole fraction. With the boiling-point elevation relation, a model for water vaporization is proposed underlining the correction of the heat of vaporization of water in the urea water mixture due to the enthalpy of urea dissolution in water. The model is verified by the experiments of water vaporization as well. Finally, the water vaporization model is applied to the water vaporization of aqueous urea droplets. It is shown that urea decomposition can begin before water evaporation finishes due to the boiling-point elevation.

  17. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Science.gov (United States)

    Bardhan, Jaydeep P; Knepley, Matthew G; Anitescu, Mihai

    2009-03-14

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  18. Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

    Energy Technology Data Exchange (ETDEWEB)

    Bardhan, J. P.; Knepley, M. G.; Anitescu, M. (Biosciences Division); ( MCS); (Rush Univ.)

    2009-03-01

    The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

  19. Mass transport measurements and modeling for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L.; Chiang, D.Y.; Fiadzo, O.G.; Hablutzel, N. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering

    1997-12-01

    This project involves experimental and modeling investigation of densification behavior and mass transport in fiber preforms and partially densified composites, and application of these results to chemical vapor infiltration (CVI) process modeling. This supports work on-going at ORNL in process development for fabrication of ceramic matrix composite (CMC) tubes. Tube-shaped composite preforms are fabricated at ORNL with Nextel{trademark} 312 fiber (3M Corporation, St. Paul, MN) by placing and compressing several layers of braided sleeve on a tubular mandrel. In terms of fiber architecture these preforms are significantly different than those made previously with Nicalon{trademark} fiber (Nippon Carbon Corp., Tokyo, Japan) square weave cloth. The authors have made microstructure and permeability measurements on several of these preforms and a few partially densified composites so as to better understand their densification behavior during CVI.

  20. Modeling spontaneous chiral symmetry breaking and deracemization phenomena: discrete versus continuum approaches.

    Science.gov (United States)

    Blanco, Celia; Ribó, Josep M; Hochberg, David

    2015-02-01

    We derive the class of population balance equations (PBE), recently applied to model the Viedma deracemization experiment, from an underlying microreversible kinetic reaction scheme. The continuum limit establishing the relationship between the micro- and macroscopic processes and the associated particle fluxes erases the microreversible nature of the molecular interactions in the population growth rate functions and limits the scope of such PBE models to strict kinetic control. The irreversible binary agglomeration processes modeled in those PBEs contribute an additional source of kinetic control. These limitations are crucial regarding the question of the origin of biological homochirality, where the interest in any model lies precisely in its ability for absolute asymmetric synthesis and the amplification of the tiny inherent statistical chiral fluctuations about the ideal racemic composition up to observable enantiometric excess levels.

  1. Continuum-level modelling of cellular adhesion and matrix production in aggregates.

    Science.gov (United States)

    Geris, Liesbet; Ashbourn, Joanna M A; Clarke, Tim

    2011-05-01

    Key regulators in tissue-engineering processes such as cell culture and cellular organisation are the cell-cell and cell-matrix interactions. As mathematical models are increasingly applied to investigate biological phenomena in the biomedical field, it is important, for some applications, that these models incorporate an adequate description of cell adhesion. This study describes the development of a continuum model that represents a cell-in-gel culture system used in bone-tissue engineering, namely that of a cell aggregate embedded in a hydrogel. Cell adhesion is modelled through the use of non-local (integral) terms in the partial differential equations. The simulation results demonstrate that the effects of cell-cell and cell-matrix adhesion are particularly important for the survival and growth of the cell population and the production of extracellular matrix by the cells, concurring with experimental observations in the literature.

  2. A continuum self organized critically model of turbulent heat transport in tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Tangri, V; Das, A; Kaw, P; Singh, R [Institute for Plasma Research, Gandhinagar (India)

    2003-09-01

    Based on the now well known and experimentally observed critical gradient length (R/L{sub Te} = RT/{nabla}T) in tokamaks, we present a continuum one dimensional model for explaining self organized heat transport in tokamaks. Key parameters of this model include a novel hysteresis parameter which ensures that the switch of heat transport coefficient {chi} upwards and downwards takes place at two different values of R/L{sub Te}. Extensive numerical simulations of this model reproduce many features of present day tokamaks such as submarginal temperature profiles, intermittent transport events, 1/f scaling of the frequency spectra, propagating fronts, etc. This model utilises a minimal set of phenomenological parameters, which may be determined from experiments and/or simulations. Analytical and physical understanding of the observed features has also been attempted. (author)

  3. Angle-correlated cross sections in the framework of the continuum shell model

    International Nuclear Information System (INIS)

    Moerschel, K.P.

    1984-01-01

    In the present thesis in the framework of the continuum shell modell a concept for the treatment of angle-correlated cross sections was developed by which coincidence experiments on electron scattering on nuclei are described. For this the existing Darmstadt continuum-shell-model code had to be extended to the calculation of the correlation coefficients in which nuclear dynamics enter and which determine completely the angle-correlated cross sections. Under inclusion of the kinematics a method for the integration over the scattered electron was presented and used for the comparison with corresponding experiments. As application correlation coefficients for the proton channel in 12 C with 1 - and 2 + excitations were studied. By means of these coefficients finally cross sections for the reaction 12 C (e,p) 11 B could be calculated and compared with the experiment whereby the developed methods were proved as suitable to predict correctly both the slope and the quantity of the experimental cross sections. (orig.) [de

  4. Rheological-dynamical continuum damage model for concrete under uniaxial compression and its experimental verification

    Directory of Open Access Journals (Sweden)

    Milašinović Dragan D.

    2015-01-01

    Full Text Available A new analytical model for the prediction of concrete response under uniaxial compression and its experimental verification is presented in this paper. The proposed approach, referred to as the rheological-dynamical continuum damage model, combines rheological-dynamical analogy and damage mechanics. Within the framework of this approach the key continuum parameters such as the creep coefficient, Poisson’s ratio and damage variable are functionally related. The critical values of the creep coefficient and damage variable under peak stress are used to describe the failure mode of the concrete cylinder. The ultimate strain is determined in the post-peak regime only, using the secant stress-strain relation from damage mechanics. The post-peak branch is used for the energy analysis. Experimental data for five concrete compositions were obtained during the examination presented herein. The principal difference between compressive failure and tensile fracture is that there is a residual stress in the specimens, which is a consequence of uniformly accelerated motion of load during the examination of compressive strength. The critical interpenetration displacements and crushing energy are obtained theoretically based on the concept of global failure analysis. [Projekat Ministarstva nauke Republike Srbije, br. ON 174027: Computational Mechanics in Structural Engineering i br. TR 36017: Utilization of by-products and recycled waste materials in concrete composites for sustainable construction development in Serbia: Investigation and environmental assessment of possible applications

  5. VARIATIONAL PRINCIPLES FOR NONLOCAL CONTINUUM MODEL OF ORTHOTROPIC GRAPHENE SHEETS EMBEDDED IN AN ELASTIC MEDIUM

    Institute of Scientific and Technical Information of China (English)

    Sarp Adali

    2012-01-01

    Equations governing the vibrations and buckling of multilayered orthotropic graphene sheets can be expressed as a system of n partial differential equations where n refers to the number of sheets.This description is based on the continuum model of the graphene sheets which can also take the small scale effects into account by employing a nonlocal theory.In the present article a variational principle is derived for the nonlocal elastic theory of rectangular graphene sheets embedded in an elastic medium and undergoing transverse vibrations.Moreover the graphene sheets are subject to biaxial compression.Rayleigh quotients are obtained for the frequencies of freely vibrating graphene sheets and for the buckling load. The influence of small scale effects on the frequencies and the buckling load can be observed qualiatively from the expressions of the Rayleigh quotients.Elastic medium is modeled as a combination of Winkler and Pasternak foundations acting on the top and bottom layers of the mutilayered nano-structure.Natural boundary conditions of the problem are derived using the variational principle formulated in the study.It is observed that free boundaries lead to coupled boundary conditions due to nonlocal theory used in the continuum formulation while the local (classical) elasticity theory leads to uncoupled boundary conditions.The mathematical methods used in the study involve calculus of variations and the semi-inverse method for deriving the variational integrals.

  6. Kinematics Modelling of Tendon-Driven Continuum Manipulator with Crossed Notches

    Science.gov (United States)

    Yang, Z. X.; Yang, W. L.; Du, Z. J.

    2018-03-01

    Single port surgical robot (SPSR) is a giant leap in the development of minimally invasive surgical robot. An innovative manipulator with high control accuracy and good kinematic dexterity can reduce wound, expedite recovery, and improve the success rate. This paper presents a tendon-driven continuum manipulator with crossed notches. This manipulator has two degrees of freedom (DOF), which possesses good flexibility and high capacity. Then based on cantilever beam theory, a mechanics model is proposed, which connects external force and deformation of a single flexible ring (SFR). By calculating the deformation of each SFR, the manipulator is considered as a series robot whose joint numbers is equal to SFR numbers, and the kinematics model is established through Denavit-Hartenberg (D-H) procedure. In this paper, the total manipulator is described as a curve tube whose curvature is increased from tip to base. Experiments were conducted and the comparison between theoretical and actual results proved the rationality of the models.

  7. Loss of mass and performance in skeletal muscle tissue: a continuum model

    Directory of Open Access Journals (Sweden)

    Giantesio Giulia

    2018-02-01

    Full Text Available We present a continuum hyperelastic model which describes the mechanical response of a skeletal muscle tissue when its strength and mass are reduced by aging. Such a reduction is typical of a geriatric syndrome called sarcopenia. The passive behavior of the material is described by a hyperelastic, polyconvex, transversely isotropic strain energy function, and the activation of the muscle is modeled by the so called active strain approach. The loss of ability of activating of an elder muscle is then obtained by lowering of some percentage the active part of the stress, while the loss of mass is modeled through a multiplicative decomposition of the deformation gradient. The obtained stress-strain relations are graphically represented and discussed in order to study some of the effects of sarcopenia.

  8. 3D continuum phonon model for group-IV 2D materials

    KAUST Repository

    Willatzen, Morten

    2017-06-30

    A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus be applied to any two-dimensional material. In this paper, we use the model to not only compare the phonon spectra among the group-IV materials but also to study whether these phonons differ from those of a compound material such as molybdenum disulfide. The origin of quadratic modes is clarified. Mode coupling for both graphene and silicene is obtained, contrary to previous works. Our model allows us to predict the existence of confined optical phonon modes for the group-IV materials but not for molybdenum disulfide. A comparison of the long-wavelength modes to density-functional results is included.

  9. Coupled Hybrid Continuum-Discrete Model of Tumor Angiogenesis and Growth.

    Directory of Open Access Journals (Sweden)

    Jie Lyu

    Full Text Available The processes governing tumor growth and angiogenesis are codependent. To study the relationship between them, we proposed a coupled hybrid continuum-discrete model. In this model, tumor cells, their microenvironment (extracellular matrixes, matrix-degrading enzymes, and tumor angiogenic factors, and their network of blood vessels, described by a series of discrete points, were considered. The results of numerical simulation reveal the process of tumor growth and the change in microenvironment from avascular to vascular stage, indicating that the network of blood vessels develops gradually as the tumor grows. Our findings also reveal that a tumor is divided into three regions: necrotic, semi-necrotic, and well-vascularized. The results agree well with the previous relevant studies and physiological facts, and this model represents a platform for further investigations of tumor therapy.

  10. Creep Tests and Modeling Based on Continuum Damage Mechanics for T91 and T92 Steels

    Science.gov (United States)

    Pan, J. P.; Tu, S. H.; Zhu, X. W.; Tan, L. J.; Hu, B.; Wang, Q.

    2017-12-01

    9-11%Cr ferritic steels play an important role in high-temperature and high-pressure boilers of advanced power plants. In this paper, a continuum damage mechanics (CDM)-based creep model was proposed to study the creep behavior of T91 and T92 steels at high temperatures. Long-time creep tests were performed for both steels under different conditions. The creep rupture data and creep curves obtained from creep tests were captured well by theoretical calculation based on the CDM model over a long creep time. It is shown that the developed model is able to predict creep data for the two ferritic steels accurately up to tens of thousands of hours.

  11. Governing equations for a seriated continuum: an unequal velocity model for two-phase flow

    International Nuclear Information System (INIS)

    Solbrig, C.W.; Hughes, E.D.

    1975-05-01

    The description of the flow of two-phase fluids is important in many engineering devices. Unexpected transient conditions which occur in these devices cannot, in general, be treated with single-component momentum equations. Instead, the use of momentum equations for each phase is necessary in order to describe the varied transient situations which can occur. These transient conditions can include phases moving in the opposite directions, such as steam moving upward and liquid moving downward, as well as phases moving in the same direction. The derivation of continuity and momentum equations for each phase and an overall energy equation for the mixture are presented. Terms describing interphase forces are described. A seriated (series of) continuum is distinguished from an interpenetrating medium by the representation of interphase friction with velocity differences in the former and velocity gradients in the latter. The seriated continuum also considers imbedded stationary solid surfaces such as occur in nuclear reactor cores. These stationary surfaces are taken into account with source terms. Sufficient constitutive equations are presented to form a complete set of equations. Methods are presented to show that all these coefficients are determinable from microscopic models and well known experimental results. Comparison of the present deviation with previous work is also given. The equations derived here may also be employed in certain multiphase, multicomponent flow applications. (U.S.)

  12. Advanced deposition model for thermal activated chemical vapor deposition

    Science.gov (United States)

    Cai, Dang

    Thermal Activated Chemical Vapor Deposition (TACVD) is defined as the formation of a stable solid product on a heated substrate surface from chemical reactions and/or dissociation of gaseous reactants in an activated environment. It has become an essential process for producing solid film, bulk material, coating, fibers, powders and monolithic components. Global market of CVD products has reached multi billions dollars for each year. In the recent years CVD process has been extensively used to manufacture semiconductors and other electronic components such as polysilicon, AlN and GaN. Extensive research effort has been directed to improve deposition quality and throughput. To obtain fast and high quality deposition, operational conditions such as temperature, pressure, fluid velocity and species concentration and geometry conditions such as source-substrate distance need to be well controlled in a CVD system. This thesis will focus on design of CVD processes through understanding the transport and reaction phenomena in the growth reactor. Since the in situ monitor is almost impossible for CVD reactor, many industrial resources have been expended to determine the optimum design by semi-empirical methods and trial-and-error procedures. This approach has allowed the achievement of improvements in the deposition sequence, but begins to show its limitations, as this method cannot always fulfill the more and more stringent specifications of the industry. To resolve this problem, numerical simulation is widely used in studying the growth techniques. The difficulty of numerical simulation of TACVD crystal growth process lies in the simulation of gas phase and surface reactions, especially the latter one, due to the fact that very limited kinetic information is available in the open literature. In this thesis, an advanced deposition model was developed to study the multi-component fluid flow, homogeneous gas phase reactions inside the reactor chamber, heterogeneous surface

  13. A 2D model of causal set quantum gravity: the emergence of the continuum

    International Nuclear Information System (INIS)

    Brightwell, Graham; Henson, Joe; Surya, Sumati

    2008-01-01

    Non-perturbative theories of quantum gravity inevitably include configurations that fail to resemble physically reasonable spacetimes at large scales. Often, these configurations are entropically dominant and pose an obstacle to obtaining the desired classical limit. We examine this 'entropy problem' in a model of causal set quantum gravity corresponding to a discretization of 2D spacetimes. Using results from the theory of partial orders we show that, in the large volume or continuum limit, its partition function is dominated by causal sets which approximate to a region of 2D Minkowski space. This model of causal set quantum gravity thus overcomes the entropy problem and predicts the emergence of a physically reasonable geometry

  14. Investigation of surface boundary conditions for continuum modeling of RF plasmas

    Science.gov (United States)

    Wilson, A.; Shotorban, B.

    2018-05-01

    This work was motivated by a lacking general consensus in the exact form of the boundary conditions (BCs) required on the solid surfaces for the continuum modeling of Radiofrequency (RF) plasmas. Various kinds of number and energy density BCs on solid surfaces were surveyed, and how they interacted with the electric potential BC to affect the plasma was examined in two fundamental RF plasma reactor configurations. A second-order local mean energy approximation with equations governing the electron and ion number densities and the electron energy density was used to model the plasmas. Zero densities and various combinations of drift, diffusion, and thermal fluxes were considered to set up BCs. It was shown that the choice of BC can have a significant impact on the sheath and bulk plasma. The thermal and diffusion fluxes to the surface were found to be important. A pure drift BC for dielectric walls failed to produce a sheath.

  15. On modeling micro-structural evolution using a higher order strain gradient continuum theory

    DEFF Research Database (Denmark)

    El-Naaman, S. A.; Nielsen, K. L.; Niordson, C. F.

    2016-01-01

    is to improve the micro-structural response predicted using strain gradient crystal plasticity within a continuum mechanics framework. One approach to modeling the dislocation structures observed is through a back stress formulation, which can be related directly to the strain gradient energy. The present work...... the experimentally observed micro-structural behavior, within a framework based on continuous field quantities, poses obvious challenges, since the evolution of dislocation structures is inherently a discrete and discontinuous process. This challenge, in particular, motivates the present study, and the aim...... offers an investigation of constitutive equations for the back stress based on both considerations of the gradient energy, but also includes results obtained from a purely phenomenological starting point. The influence of model parameters is brought out in a parametric study, and it is demonstrated how...

  16. A continuum mechanics-based musculo-mechanical model for esophageal transport

    Science.gov (United States)

    Kou, Wenjun; Griffith, Boyce E.; Pandolfino, John E.; Kahrilas, Peter J.; Patankar, Neelesh A.

    2017-11-01

    In this work, we extend our previous esophageal transport model using an immersed boundary (IB) method with discrete fiber-based structural model, to one using a continuum mechanics-based model that is approximated based on finite elements (IB-FE). To deal with the leakage of flow when the Lagrangian mesh becomes coarser than the fluid mesh, we employ adaptive interaction quadrature points to deal with Lagrangian-Eulerian interaction equations based on a previous work (Griffith and Luo [1]). In particular, we introduce a new anisotropic adaptive interaction quadrature rule. The new rule permits us to vary the interaction quadrature points not only at each time-step and element but also at different orientations per element. This helps to avoid the leakage issue without sacrificing the computational efficiency and accuracy in dealing with the interaction equations. For the material model, we extend our previous fiber-based model to a continuum-based model. We present formulations for general fiber-reinforced material models in the IB-FE framework. The new material model can handle non-linear elasticity and fiber-matrix interactions, and thus permits us to consider more realistic material behavior of biological tissues. To validate our method, we first study a case in which a three-dimensional short tube is dilated. Results on the pressure-displacement relationship and the stress distribution matches very well with those obtained from the implicit FE method. We remark that in our IB-FE case, the three-dimensional tube undergoes a very large deformation and the Lagrangian mesh-size becomes about 6 times of Eulerian mesh-size in the circumferential orientation. To validate the performance of the method in handling fiber-matrix material models, we perform a second study on dilating a long fiber-reinforced tube. Errors are small when we compare numerical solutions with analytical solutions. The technique is then applied to the problem of esophageal transport. We use two

  17. Microscopic theory of light exotic nuclei. Shell Models Embedded in the Continuum

    International Nuclear Information System (INIS)

    Bennaceur, K.

    1999-01-01

    The recent advances in experimental nuclear physics make it possible to study nuclear systems far from the beta stability line. The discovery of new phenomena, like halos or neutron skins, requires the development of new theoretical models which enable to study these systems. The first part of this work is devoted to the development and the applications of the Shell Model Embedded in the Continuum (SMEC). This new formalism allows to take into account the correlations between the bound and scattering states of loosely bound nuclei. SMEC is applied here to the study of the spectroscopy of the Mirror nuclei 8 B- 8 Li and 17 F- 17 O. It can also be used to calculate the cross sections of the elastic scattering, the Coulomb breakup processes and the radiative n,p capture processes. The results concerning the reactions of astrophysical interest: 18 O(p, γ) 17 F and 7 Be(p, γ) 8 B, are discussed in details. This last reaction is very important because the disintegration of 8 B is the main source of High energy neutrinos in the sun. The second part of this work is related to the analysis of pairing interaction for weakly bound nuclei. We have developed a new approach, based on the Hartree-Fock-Bogolyubov (HFB) theory, that allows to study the pairing correlations between bound and scattering states, both resonant and not resonant ones. The 'particle-hole' potential is replaced by a model potential for which the solutions are analytically known. This method allows to analyse the effect of pairing on bound and resonant states, independently of their energy position. We have clearly demonstrated that the non-resonant continuum plays a crucial role in the loosely bound nuclei and that solving the HFB equations in the coordinate space is the only method that permits to treat this problem correctly. (author)

  18. Nonlocal continuum-based modeling of mechanical characteristics of nanoscopic structures

    Energy Technology Data Exchange (ETDEWEB)

    Rafii-Tabar, Hashem, E-mail: rafii-tabar@nano.ipm.ac.ir [Department of Medical Physics and Biomedical Engineering, Faculty of Medicine, Shahid Beheshti University of Medical Sciences, Tehran (Iran, Islamic Republic of); Ghavanloo, Esmaeal, E-mail: ghavanloo@shirazu.ac.ir [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of); Fazelzadeh, S. Ahmad [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of)

    2016-06-06

    Insight into the mechanical characteristics of nanoscopic structures is of fundamental interest and indeed poses a great challenge to the research communities around the world. These structures are ultra fine in size and consequently performing standard experiments to measure their various properties is an extremely difficult and expensive endeavor. Hence, to predict the mechanical characteristics of the nanoscopic structures, different theoretical models, numerical modeling techniques, and computer-based simulation methods have been developed. Among several proposed approaches, the nonlocal continuum-based modeling is of particular significance because the results obtained from this modeling for different nanoscopic structures are in very good agreement with the data obtained from both experimental and atomistic-based studies. A review of the essentials of this model together with its applications is presented here. Our paper is a self contained presentation of the nonlocal elasticity theory and contains the analysis of the recent works employing this model within the field of nanoscopic structures. In this review, the concepts from both the classical (local) and the nonlocal elasticity theories are presented and their applications to static and dynamic behavior of nanoscopic structures with various morphologies are discussed. We first introduce the various nanoscopic structures, both carbon-based and non carbon-based types, and then after a brief review of the definitions and concepts from classical elasticity theory, and the basic assumptions underlying size-dependent continuum theories, the mathematical details of the nonlocal elasticity theory are presented. A comprehensive discussion on the nonlocal version of the beam, the plate and the shell theories that are employed in modeling of the mechanical properties and behavior of nanoscopic structures is then provided. Next, an overview of the current literature discussing the application of the nonlocal models

  19. Nonlocal continuum-based modeling of mechanical characteristics of nanoscopic structures

    International Nuclear Information System (INIS)

    Rafii-Tabar, Hashem; Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad

    2016-01-01

    Insight into the mechanical characteristics of nanoscopic structures is of fundamental interest and indeed poses a great challenge to the research communities around the world. These structures are ultra fine in size and consequently performing standard experiments to measure their various properties is an extremely difficult and expensive endeavor. Hence, to predict the mechanical characteristics of the nanoscopic structures, different theoretical models, numerical modeling techniques, and computer-based simulation methods have been developed. Among several proposed approaches, the nonlocal continuum-based modeling is of particular significance because the results obtained from this modeling for different nanoscopic structures are in very good agreement with the data obtained from both experimental and atomistic-based studies. A review of the essentials of this model together with its applications is presented here. Our paper is a self contained presentation of the nonlocal elasticity theory and contains the analysis of the recent works employing this model within the field of nanoscopic structures. In this review, the concepts from both the classical (local) and the nonlocal elasticity theories are presented and their applications to static and dynamic behavior of nanoscopic structures with various morphologies are discussed. We first introduce the various nanoscopic structures, both carbon-based and non carbon-based types, and then after a brief review of the definitions and concepts from classical elasticity theory, and the basic assumptions underlying size-dependent continuum theories, the mathematical details of the nonlocal elasticity theory are presented. A comprehensive discussion on the nonlocal version of the beam, the plate and the shell theories that are employed in modeling of the mechanical properties and behavior of nanoscopic structures is then provided. Next, an overview of the current literature discussing the application of the nonlocal models

  20. Adaptive unified continuum FEM modeling of a 3D FSI benchmark problem.

    Science.gov (United States)

    Jansson, Johan; Degirmenci, Niyazi Cem; Hoffman, Johan

    2017-09-01

    In this paper, we address a 3D fluid-structure interaction benchmark problem that represents important characteristics of biomedical modeling. We present a goal-oriented adaptive finite element methodology for incompressible fluid-structure interaction based on a streamline diffusion-type stabilization of the balance equations for mass and momentum for the entire continuum in the domain, which is implemented in the Unicorn/FEniCS software framework. A phase marker function and its corresponding transport equation are introduced to select the constitutive law, where the mesh tracks the discontinuous fluid-structure interface. This results in a unified simulation method for fluids and structures. We present detailed results for the benchmark problem compared with experiments, together with a mesh convergence study. Copyright © 2016 John Wiley & Sons, Ltd.

  1. A continuum anisotropic damage model with unilateral effect

    Directory of Open Access Journals (Sweden)

    A. Alliche

    2016-02-01

    Full Text Available A continuum damage mechanics model has been derived within the framework of irreversible thermodynamics with internal variables in order to describe the behaviour of quasi-brittle materials under various loading paths. The anisotropic character induced by the progressive material degradation is explicitly taken into account, and the Helmholtz free energy is a scalar function of the basic invariants of the second order strain and damage tensors. The elastic response varies depending on the closed or open configuration of defects. The constitutive laws derived within the framework of irreversible thermodynamics theory display a dissymmetry as well as unilateral effects under tensile and compressive loading conditions. This approach verifies continuity and uniqueness of the potential energy. An application to uniaxial tension-compression loading shows a good adequacy with experimental results when available, and realistic evolutions for computed stresses and strains otherwise.

  2. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

  3. Kinetic Monte Carlo simulations compared with continuum models and experimental properties of pattern formation during ion beam sputtering

    International Nuclear Information System (INIS)

    Chason, E; Chan, W L

    2009-01-01

    Kinetic Monte Carlo simulations model the evolution of surfaces during low energy ion bombardment using atomic level mechanisms of defect formation, recombination and surface diffusion. Because the individual kinetic processes are completely determined, the resulting morphological evolution can be directly compared with continuum models based on the same mechanisms. We present results of simulations based on a curvature-dependent sputtering mechanism and diffusion of mobile surface defects. The results are compared with a continuum linear instability model based on the same physical processes. The model predictions are found to be in good agreement with the simulations for predicting the early-stage morphological evolution and the dependence on processing parameters such as the flux and temperature. This confirms that the continuum model provides a reasonable approximation of the surface evolution from multiple interacting surface defects using this model of sputtering. However, comparison with experiments indicates that there are many features of the surface evolution that do not agree with the continuum model or simulations, suggesting that additional mechanisms are required to explain the observed behavior.

  4. [Coordination effect between vapor water loss through plant stomata and liquid water supply in soil-plant-atmosphere continuum (SPAC): a review].

    Science.gov (United States)

    Liu, Li-Min; Qi, Hua; Luo, Xin-Lan; Zhang, Xuan

    2008-09-01

    Some important phenomena and behaviors concerned with the coordination effect between vapor water loss through plant stomata and liquid water supply in SPAC were discussed in this paper. A large amount of research results showed that plants show isohydric behavior when the plant hydraulic and chemical signals cooperate to promote the stomatal regulation of leaf water potential. The feedback response of stomata to the change of environmental humidity could be used to explain the midday depression of stomatal conductance and photosynthesis under drought condition, and also, to interpret the correlation between stomatal conductance and hydraulic conductance. The feed-forward response of stomata to the change of environmental humidity could be used to explain the hysteresis response of stomatal conductance to leaf-atmosphere vapor pressure deficit. The strategy for getting the most of xylem transport requires the rapid stomatal responses to avoid excess cavitation and the corresponding mechanisms for reversal of cavitation in short time.

  5. The KdV—Burgers equation in a modified speed gradient continuum model

    International Nuclear Information System (INIS)

    Lai Ling-Ling; Ge Hong-Xia; Cheng Rong-Jun; Li Zhi-Peng

    2013-01-01

    Based on the full velocity difference model, Jiang et al. put forward the speed gradient model through the micro-macro linkage (Jiang R, Wu Q S and Zhu Z J 2001 Chin. Sci. Bull. 46 345 and Jiang R, Wu Q S and Zhu Z J 2002 Trans. Res. B 36 405). In this paper, the Taylor expansion is adopted to modify the model. The backward travel problem is overcome by our model, which exists in many higher-order continuum models. The neutral stability condition of the model is obtained through the linear stability analysis. Nonlinear analysis shows clearly that the density fluctuation in traffic flow leads to a variety of density waves. Moreover, the Korteweg-de Vries—Burgers (KdV—Burgers) equation is derived to describe the traffic flow near the neutral stability line and the corresponding solution for traffic density wave is derived. The numerical simulation is carried out to investigate the local cluster effects. The results are consistent with the realistic traffic flow and also further verify the results of nonlinear analysis

  6. A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

    Science.gov (United States)

    Shishehbor, Mehdi; Dri, Fernando L.; Moon, Robert J.; Zavattieri, Pablo D.

    2018-02-01

    We present a continuum-based structural model to study the mechanical behavior of cellulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their behavior is obtained from atomistic simulations. Our results indicates that the major contribution to the tensile and bending stiffness is mainly due to the cellulose chain stiffness, and the shear behavior is mainly governed by Van der Waals (VdW) forces. In addition, we report a negligible torsional stiffness, which may explain the CNC tendency to easily twist under very small or nonexistent torques. In addition, the sensitivity of geometrical imperfection on the mechanical properties using an analytical model of the CNC structure was investigated. Our results indicate that the presence of imperfections have a small influence on the majority of the elastic properties. Finally, it is shown that a simple homogeneous and orthotropic representation of a CNC under bending underestimates the contribution of non-bonded interaction leading up to 60% error in the calculation of the bending stiffness of CNCs. On the other hand, the proposed model can lead to more accurate predictions of the elastic behavior of CNCs. This is the first step toward the development of a more efficient model that can be used to model the inelastic behavior of single and multiple CNCs.

  7. Shock structure in continuum models of gas dynamics: stability and bifurcation analysis

    International Nuclear Information System (INIS)

    Simić, Srboljub S

    2009-01-01

    The problem of shock structure in gas dynamics is analysed through a comparative study of two continuum models: the parabolic Navier–Stokes–Fourier model and the hyperbolic system of 13 moments equations modeling viscous, heat-conducting monatomic gases within the context of extended thermodynamics. When dissipative phenomena are neglected these models both reduce to classical Euler's equations of gas dynamics. The shock profile solution, assumed in the form of a planar travelling wave, reduces the problem to a system of ordinary differential equations, and equilibrium states appear to be stationary points of the system. It is shown that in both models an upstream equilibrium state suffers an exchange of stability when the shock speed crosses the critical value which coincides with the highest characteristic speed of the Euler's system. At the same time a downstream equilibrium state could be seen as a steady bifurcating solution, while the shock profile represents a heteroclinic orbit connecting the two stationary points. Using centre manifold reduction it is demonstrated that both models, although mathematically different, obey the same transcritical bifurcation pattern in the neighbourhood of the bifurcation point corresponding to the critical value of shock speed, the speed of sound

  8. Physical and mathematical modeling of diesel fuel liquid and vapor movement in porous media

    International Nuclear Information System (INIS)

    Johnson, T.E.; Kreamer, D.K.

    1994-01-01

    Two-dimensional physical modeling of diesel fuel leaks was conducted in sand tanks to determine liquid and vapor migration characteristics. Mathematical modeling provided estimation of vapor concentrations at discrete times and distances from the vapor source and was compared to the physical experiment. The mathematical gaseous diffusion model was analogous to the Theis equation for ground-water flow, accounted for sorptive effects of the media, and was calibrated using measured concentrations from the sand tank. Mathematically different positions of the vapor source were tested to better relate observed liquid flow rates and media configuration to gaseous concentrations. The calculated diffusion parameters were then used to estimate theoretical, three-dimensional vapor transport from a hypothetical liquid leak of 2.0 1/hr for 30 days. The associated three-dimensional vapor plume, which would be reasonably detectable by commercially available vadose zone monitors, was estimated to have a diameter of 8 m with a vapor concentration of 50 ppm at the outside edge of the vapor plume. A careful application of the method and values can be used to give a first approximation to the number of vapor monitors required at a field site as well as the optimal locations for the monitors

  9. The annual cycle of stratospheric water vapor in a general circulation model

    Science.gov (United States)

    Mote, Philip W.

    1995-01-01

    The application of general circulation models (GCM's) to stratospheric chemistry and transport both permits and requires a thorough investigation of stratospheric water vapor. The National Center for Atmospheric Research has redesigned its GCM, the Community Climate Model (CCM2), to enable studies of the chemistry and transport of tracers including water vapor; the importance of water vapor to the climate and chemistry of the stratosphere requires that it be better understood in the atmosphere and well represented in the model. In this study, methane is carried as a tracer and converted to water; this simple chemistry provides an adequate representation of the upper stratospheric water vapor source. The cold temperature bias in the winter polar stratosphere, which the CCM2 shares with other GCM's, produces excessive dehydration in the southern hemisphere, but this dry bias can be ameliorated by setting a minimum vapor pressure. The CCM2's water vapor distribution and seasonality compare favorably with observations in many respects, though seasonal variations including the upper stratospheric semiannual oscillation are generally too small. Southern polar dehydration affects midlatitude water vapor mixing ratios by a few tenths of a part per million, mostly after the demise of the vortex. The annual cycle of water vapor in the tropical and northern midlatitude lower stratosphere is dominated by drying at the tropical tropopause. Water vapor has a longer adjustment time than methane and had not reached equilibrium at the end of the 9 years simulated here.

  10. Vertically-Integrated Dual-Continuum Models for CO2 Injection in Fractured Aquifers

    Science.gov (United States)

    Tao, Y.; Guo, B.; Bandilla, K.; Celia, M. A.

    2017-12-01

    Injection of CO2 into a saline aquifer leads to a two-phase flow system, with supercritical CO2 and brine being the two fluid phases. Various modeling approaches, including fully three-dimensional (3D) models and vertical-equilibrium (VE) models, have been used to study the system. Almost all of that work has focused on unfractured formations. 3D models solve the governing equations in three dimensions and are applicable to generic geological formations. VE models assume rapid and complete buoyant segregation of the two fluid phases, resulting in vertical pressure equilibrium and allowing integration of the governing equations in the vertical dimension. This reduction in dimensionality makes VE models computationally more efficient, but the associated assumptions restrict the applicability of VE model to formations with moderate to high permeability. In this presentation, we extend the VE and 3D models for CO2 injection in fractured aquifers. This is done in the context of dual-continuum modeling, where the fractured formation is modeled as an overlap of two continuous domains, one representing the fractures and the other representing the rock matrix. Both domains are treated as porous media continua and can be modeled by either a VE or a 3D formulation. The transfer of fluid mass between rock matrix and fractures is represented by a mass transfer function connecting the two domains. We have developed a computational model that combines the VE and 3D models, where we use the VE model in the fractures, which typically have high permeability, and the 3D model in the less permeable rock matrix. A new mass transfer function is derived, which couples the VE and 3D models. The coupled VE-3D model can simulate CO2 injection and migration in fractured aquifers. Results from this model compare well with a full-3D model in which both the fractures and rock matrix are modeled with 3D models, with the hybrid VE-3D model having significantly reduced computational cost. In

  11. Dynamical response of multi-walled carbon nanotube resonators based on continuum mechanics modeling for mass sensing applications

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myungseok; Olshevskiy, Alexander; Kim, Chang-Wan [Konkuk University, Seoul (Korea, Republic of); Eom, Kilho [Sungkyunkwan University, Suwon (Korea, Republic of); Gwak, Kwanwoong [Sejong University, Seoul (Korea, Republic of); Dai, Mai Duc [Ho Chi Minh City University of Technology and Education, Ho Chi Minh (Viet Nam)

    2017-05-15

    Carbon nanotube (CNT) has recently received much attention due to its excellent electromechanical properties, indicating that CNT can be employed for development of Nanoelectromechanical system (NEMS) such as nanomechanical resonators. For effective design of CNT-based resonators, it is required to accurately predict the vibration behavior of CNT resonators as well as their frequency response to mass adsorption. In this work, we have studied the vibrational behavior of Multi-walled CNT (MWCNT) resonators by using a continuum mechanics modeling that was implemented in Finite element method (FEM). In particular, we consider a transversely isotropic hollow cylinder solid model with Finite element (FE) implementation for modeling the vibration behavior of Multi-walled CNT (MWCNT) resonators. It is shown that our continuum mechanics model provides the resonant frequencies of various MWCNTs being comparable to those obtained from experiments. Moreover, we have investigated the frequency response of MWCNT resonators to mass adsorption by using our continuum model with FE implementation. Our study sheds light on our continuum mechanics model that is useful in predicting not only the vibration behavior of MWCNT resonators but also their sensing performance for further effective design of MWCNT- based NEMS devices.

  12. Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

    Science.gov (United States)

    Xiao, Li; Luo, Ray

    2017-12-07

    We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

  13. Perspectives on continuum flow models for force-driven nano-channel liquid flows

    Science.gov (United States)

    Beskok, Ali; Ghorbanian, Jafar; Celebi, Alper

    2017-11-01

    A phenomenological continuum model is developed using systematic molecular dynamics (MD) simulations of force-driven liquid argon flows confined in gold nano-channels at a fixed thermodynamic state. Well known density layering near the walls leads to the definition of an effective channel height and a density deficit parameter. While the former defines the slip-plane, the latter parameter relates channel averaged density with the desired thermodynamic state value. Definitions of these new parameters require a single MD simulation performed for a specific liquid-solid pair at the desired thermodynamic state and used for calibration of model parameters. Combined with our observations of constant slip-length and kinematic viscosity, the model accurately predicts the velocity distribution and volumetric and mass flow rates for force-driven liquid flows in different height nano-channels. Model is verified for liquid argon flow at distinct thermodynamic states and using various argon-gold interaction strengths. Further verification is performed for water flow in silica and gold nano-channels, exhibiting slip lengths of 1.2 nm and 15.5 nm, respectively. Excellent agreements between the model and the MD simulations are reported for channel heights as small as 3 nm for various liquid-solid pairs.

  14. A Model of Icebergs and Sea Ice in a Joint Continuum Framework

    Science.gov (United States)

    VaÅková, Irena; Holland, David M.

    2017-11-01

    The ice mélange, a mixture of sea ice and icebergs, often present in front of outlet glaciers in Greenland or ice shelves in Antarctica, can have a profound effect on the dynamics of the ice-ocean system. The current inability to numerically model the ice mélange motivates a new modeling approach proposed here. A continuum sea-ice model is taken as a starting point and icebergs are represented as thick and compact pieces of sea ice held together by large tensile and shear strength, selectively introduced into the sea-ice rheology. In order to modify the rheology correctly, an iceberg tracking procedure is implemented within a semi-Lagrangian time-stepping scheme, designed to exactly preserve iceberg shape through time. With the proposed treatment, sea ice and icebergs are considered a single fluid with spatially varying rheological properties. Mutual interactions are thus automatically included without the need for further parametrization. An important advantage of the presented framework for an ice mélange model is its potential to be easily included within sea-ice components of existing climate models.

  15. Detailed kinetic and heat transport model for the hydrolysis of lignocellulose by anhydrous hydrogen fluoride vapor

    Energy Technology Data Exchange (ETDEWEB)

    Rorrer, G.L.; Mohring, W.R.; Lamport, D.T.A.; Hawley, M.C.

    1988-01-01

    Anhydrous Hydrogen Fluoride (HF) vapor at ambient conditions efficiently and rapidly hydrolyzed lignocellulose to glucose and lignin. The unsteady-state reaction of HF vapor with a single lignocellulose chip was mathematically modeled under conditions where external and internal mass-transfer resistances were minimized. The model incorporated physical adsorption of HF vapor onto the lignocellulosic matrix and solvolysis of cellulose to glucosyl fluoride by adsorbed HF into the differential material and energy balance expressions. Model predictions for the temperature distribution and global glucose yield in the HF-reacting lignocellulose chip as a function of reaction time and HF vapor stream temperature agreed reasonably with the complimentary experimental data. The model correctly predicted that even when mass-transfer resistances for the reaction of HF vapor with a single lignocellulose chip are minimized, external and internal heat-transfer resistances are still significant.

  16. Statistical Downscaling Output GCM Modeling with Continuum Regression and Pre-Processing PCA Approach

    Directory of Open Access Journals (Sweden)

    Sutikno Sutikno

    2010-08-01

    Full Text Available One of the climate models used to predict the climatic conditions is Global Circulation Models (GCM. GCM is a computer-based model that consists of different equations. It uses numerical and deterministic equation which follows the physics rules. GCM is a main tool to predict climate and weather, also it uses as primary information source to review the climate change effect. Statistical Downscaling (SD technique is used to bridge the large-scale GCM with a small scale (the study area. GCM data is spatial and temporal data most likely to occur where the spatial correlation between different data on the grid in a single domain. Multicollinearity problems require the need for pre-processing of variable data X. Continuum Regression (CR and pre-processing with Principal Component Analysis (PCA methods is an alternative to SD modelling. CR is one method which was developed by Stone and Brooks (1990. This method is a generalization from Ordinary Least Square (OLS, Principal Component Regression (PCR and Partial Least Square method (PLS methods, used to overcome multicollinearity problems. Data processing for the station in Ambon, Pontianak, Losarang, Indramayu and Yuntinyuat show that the RMSEP values and R2 predict in the domain 8x8 and 12x12 by uses CR method produces results better than by PCR and PLS.

  17. Linking asphalt binder fatigue to asphalt mixture fatigue performance using viscoelastic continuum damage modeling

    Science.gov (United States)

    Safaei, Farinaz; Castorena, Cassie; Kim, Y. Richard

    2016-08-01

    Fatigue cracking is a major form of distress in asphalt pavements. Asphalt binder is the weakest asphalt concrete constituent and, thus, plays a critical role in determining the fatigue resistance of pavements. Therefore, the ability to characterize and model the inherent fatigue performance of an asphalt binder is a necessary first step to design mixtures and pavements that are not susceptible to premature fatigue failure. The simplified viscoelastic continuum damage (S-VECD) model has been used successfully by researchers to predict the damage evolution in asphalt mixtures for various traffic and climatic conditions using limited uniaxial test data. In this study, the S-VECD model, developed for asphalt mixtures, is adapted for asphalt binders tested under cyclic torsion in a dynamic shear rheometer. Derivation of the model framework is presented. The model is verified by producing damage characteristic curves that are both temperature- and loading history-independent based on time sweep tests, given that the effects of plasticity and adhesion loss on the material behavior are minimal. The applicability of the S-VECD model to the accelerated loading that is inherent of the linear amplitude sweep test is demonstrated, which reveals reasonable performance predictions, but with some loss in accuracy compared to time sweep tests due to the confounding effects of nonlinearity imposed by the high strain amplitudes included in the test. The asphalt binder S-VECD model is validated through comparisons to asphalt mixture S-VECD model results derived from cyclic direct tension tests and Accelerated Loading Facility performance tests. The results demonstrate good agreement between the asphalt binder and mixture test results and pavement performance, indicating that the developed model framework is able to capture the asphalt binder's contribution to mixture fatigue and pavement fatigue cracking performance.

  18. M DWARF FLARE CONTINUUM VARIATIONS ON ONE-SECOND TIMESCALES: CALIBRATING AND MODELING OF ULTRACAM FLARE COLOR INDICES

    International Nuclear Information System (INIS)

    Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.; Hilton, Eric J.; Wisniewski, John P.; Dhillon, Vik S.; Marsh, Tom R.; Brown, Benjamin P.

    2016-01-01

    We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color–color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 10 4 K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100

  19. M DWARF FLARE CONTINUUM VARIATIONS ON ONE-SECOND TIMESCALES: CALIBRATING AND MODELING OF ULTRACAM FLARE COLOR INDICES

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, Adam F. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Mathioudakis, Mihalis [Astrophysics Research Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast, BT7 1NN (United Kingdom); Hawley, Suzanne L.; Hilton, Eric J. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Wisniewski, John P. [HL Dodge Department of Physics and Astronomy, University of Oklahoma, 440 W Brooks Street, Norman, OK 73019 (United States); Dhillon, Vik S. [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Marsh, Tom R. [Department of Physics, Gibbet Hill Road, University of Warwick, Coventry CV4 7AL (United Kingdom); Brown, Benjamin P., E-mail: adam.f.kowalski@nasa.gov [Laboratory for Atmospheric and Space Physics and Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, Colorado 80309 (United States)

    2016-04-01

    We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color–color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 10{sup 4} K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100.

  20. Radiative capture reaction {sup 7}Be(p,{gamma}){sup 8}B in the continuum shell model

    Energy Technology Data Exchange (ETDEWEB)

    Bennaceur, K; Ploszajczak, M [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); Nowacki, F [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); [Lab. de Physique Theorique Strasbourg, Strasbourg (France); Okolowicz, J [Grand Accelerateur National d` Ions Lourds (GANIL), Caen (France); [Inst. of Nuclear Physics, Krakow (Poland)

    1998-06-01

    We present here the first application of realistic shell model (SM) including coupling between many-particle (quasi-)bound states and the continuum of one-particle scattering states to the calculation of the total capture cross section and the astrophysical factor in the reaction {sup 7}Be(p,{gamma}){sup 8}B. (orig.)

  1. Biomedical implications from a morphoelastic continuum model for the simulation of contracture formation in skin grafts that cover excised burns

    NARCIS (Netherlands)

    Koppenol, D.C.; Vermolen, F.J.

    2017-01-01

    A continuum hypothesis-based model is developed for the simulation of the (long term) contraction of skin grafts that cover excised burns in order to obtain suggestions regarding the ideal length of splinting therapy and when to start with this therapy such that the therapy is effective

  2. Continuum modeling of twinning, amorphization, and fracture: theory and numerical simulations

    Science.gov (United States)

    Clayton, J. D.; Knap, J.

    2018-03-01

    A continuum mechanical theory is used to model physical mechanisms of twinning, solid-solid phase transformations, and failure by cavitation and shear fracture. Such a sequence of mechanisms has been observed in atomic simulations and/or experiments on the ceramic boron carbide. In the present modeling approach, geometric quantities such as the metric tensor and connection coefficients can depend on one or more director vectors, also called internal state vectors. After development of the general nonlinear theory, a first problem class considers simple shear deformation of a single crystal of this material. For homogeneous fields or stress-free states, algebraic systems or ordinary differential equations are obtained that can be solved by numerical iteration. Results are in general agreement with atomic simulation, without introduction of fitted parameters. The second class of problems addresses the more complex mechanics of heterogeneous deformation and stress states involved in deformation and failure of polycrystals. Finite element calculations, in which individual grains in a three-dimensional polycrystal are fully resolved, invoke a partially linearized version of the theory. Results provide new insight into effects of crystal morphology, activity or inactivity of different inelasticity mechanisms, and imposed deformation histories on strength and failure of the aggregate under compression and shear. The importance of incorporation of inelastic shear deformation in realistic models of amorphization of boron carbide is noted, as is a greater reduction in overall strength of polycrystals containing one or a few dominant flaws rather than many diffusely distributed microcracks.

  3. Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.

    Science.gov (United States)

    Turan, Başak; Selçuki, Cenk

    2014-09-01

    Amino acids are constituents of proteins and enzymes which take part almost in all metabolic reactions. Glutamic acid, with an ability to form a negatively charged side chain, plays a major role in intra and intermolecular interactions of proteins, peptides, and enzymes. An exhaustive conformational analysis has been performed for all eight possible forms at B3LYP/cc-pVTZ level. All possible neutral, zwitterionic, protonated, and deprotonated forms of glutamic acid structures have been investigated in solution by using polarizable continuum model mimicking water as the solvent. Nine families based on the dihedral angles have been classified for eight glutamic acid forms. The electrostatic effects included in the solvent model usually stabilize the charged forms more. However, the stability of the zwitterionic form has been underestimated due to the lack of hydrogen bonding between the solute and solvent; therefore, it is observed that compact neutral glutamic acid structures are more stable in solution than they are in vacuum. Our calculations have shown that among all eight possible forms, some are not stable in solution and are immediately converted to other more stable forms. Comparison of isoelectronic glutamic acid forms indicated that one of the structures among possible zwitterionic and anionic forms may dominate over the other possible forms. Additional investigations using explicit solvent models are necessary to determine the stability of charged forms of glutamic acid in solution as our results clearly indicate that hydrogen bonding and its type have a major role in the structure and energy of conformers.

  4. A continuum model for the anisotropic creep of single crystal nickel-based superalloys

    International Nuclear Information System (INIS)

    Prasad, Sharat C.; Rajagopal, K.R.; Rao, I.J.

    2006-01-01

    In this paper, we extend the constitutive theory developed by Prasad et al. [Prasad SC, Rao IJ, Rajagopal KR. A continuum model for the creep of single crystal nickel-base superalloys. Acta Mater 2005;53(3):669-79], to describe the creep anisotropy associated with crystallographic orientation in single crystal nickel-based superalloys. The constitutive theory is cast within a general thermodynamic framework that has been developed to describe the response of materials capable of existing in multiple stress free configurations ('natural configurations'). Central to the theory is the prescription of the forms for the stored energy and rate of dissipation functions. The stored energy reflects the fact that the elastic response exhibits cubic symmetry. The model takes into account the fact that the symmetry of single crystals does not change with inelastic deformation. The rate of dissipation function is also chosen to be anisotropic, in that it reflects invariance to transformations that belong to the cubic symmetry group. The model is used to simulate uniaxial creep of single crystal nickel-based superalloy CMSX-4 for loading along the , and orientations. The predictions of the theory agree well with the experimental data

  5. THMC Modeling of EGS Reservoirs -- Continuum through Discontinuum Representations. Capturing Reservoir Stimulation, Evolution and Induced Seismicity

    Energy Technology Data Exchange (ETDEWEB)

    Elsworth, Derek [Pennsylvania State Univ., State College, PA (United States); Izadi, Ghazal [Pennsylvania State Univ., State College, PA (United States); Gan, Quan [Pennsylvania State Univ., State College, PA (United States); Fang, Yi [Pennsylvania State Univ., State College, PA (United States); Taron, Josh [US Geological Survey, Menlo Park, CA (United States); Sonnenthal, Eric [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2015-07-28

    This work has investigated the roles of effective stress induced by changes in fluid pressure, temperature and chemistry in contributing to the evolution of permeability and induced seismicity in geothermal reservoirs. This work has developed continuum models [1] to represent the progress or seismicity during both stimulation [2] and production [3]. These methods have been used to resolve anomalous observations of induced seismicity at the Newberry Volcano demonstration project [4] through the application of modeling and experimentation. Later work then focuses on the occurrence of late stage seismicity induced by thermal stresses [5] including the codifying of the timing and severity of such responses [6]. Furthermore, mechanistic linkages between observed seismicity and the evolution of permeability have been developed using data from the Newberry project [7] and benchmarked against field injection experiments. Finally, discontinuum models [8] incorporating the roles of discrete fracture networks have been applied to represent stimulation and then thermal recovery for new arrangements of geothermal wells incorporating the development of flow manifolds [9] in order to increase thermal output and longevity in EGS systems.

  6. Examination of the use of continuum versus discontinuum models for design and performance assessment for the Yucca Mountain site

    International Nuclear Information System (INIS)

    Board, M.

    1989-08-01

    This report examines the use of continuum and discontinuum numerical methods for analysis of the thermomechanical response of the rock mass at Yucca Mountain. Continuum numerical methods consider the rock to be a solid, unfractured body, whereas the discontinuum method is formulated specifically to account for the effects of discrete fractures. The fractures within the rock introduce overall non-linear material response due to slip and separation of rock blocks. Continuum models attempt to simulate this response through the use of non-linear constitutive laws. Discontinuum methods attempt to simulate the true response of the rock mass by correctly modeling the behavior of the joints as well as the deformability of the intact rock blocks. It is shown that, as the joint spacing, s, becomes small with respect to the size of the excavations, the behavior of the jointed rock approaches that of a solid with a form of elasto-plastic constitutive behavior. It is concluded that a continuum model with a form of ''ubiquitous'' or ''compliant joint'' plasticity law is probably sufficient for analysis of the thermomechanical response of excavations in welded tuff. However, one of the questions concerning Yucca Mountain which remains is the effect of fault structures on the stability performance of the repository, particularly under thermal and dynamic loads. Here, a true discontinuum approach seems necessary. 45 refs., 42 figs., 4 tabs

  7. Assessment model validity document - HYDRASTAR. A stochastic continuum program for groundwater flow

    Energy Technology Data Exchange (ETDEWEB)

    Gylling, B. [Kemakta Konsult AB, Stockholm (Sweden); Eriksson, Lars [Equa Simulation AB, Sundbyberg (Sweden)

    2001-12-01

    The prevailing document addresses validation of the stochastic continuum model HYDRASTAR designed for Monte Carlo simulations of groundwater flow in fractured rocks. Here, validation is defined as a process to demonstrate that a model concept is fit for its purpose. Preferably, the validation is carried out by comparison of model predictions with independent field observations and experimental measurements. In addition, other sources can also be used to confirm that the model concept gives acceptable results. One method is to compare results with the ones achieved using other model concepts for the same set of input data. Another method is to compare model results with analytical solutions. The model concept HYDRASTAR has been used in several studies including performance assessments of hypothetical repositories for spent nuclear fuel. In the performance assessments, the main tasks for HYDRASTAR have been to calculate groundwater travel time distributions, repository flux distributions, path lines and their exit locations. The results have then been used by other model concepts to calculate the near field release and far field transport. The aim and framework for the validation process includes describing the applicability of the model concept for its purpose in order to build confidence in the concept. Preferably, this is made by comparisons of simulation results with the corresponding field experiments or field measurements. Here, two comparisons with experimental results are reported. In both cases the agreement was reasonably fair. In the broader and more general context of the validation process, HYDRASTAR results have been compared with other models and analytical solutions. Commonly, the approximation calculations agree well with the medians of model ensemble results. Additional indications that HYDRASTAR is suitable for its purpose were obtained from the comparisons with results from other model concepts. Several verification studies have been made for

  8. Structural equation modeling of the proximal–distal continuum of adherence drivers

    Directory of Open Access Journals (Sweden)

    McHorney CA

    2012-11-01

    Full Text Available Colleen A McHorney,1 Ning Jackie Zhang,2 Timothy Stump,3 Xiaoquan Zhao41US Outcomes Research, Merck, North Wales, PA, 2University of Central Florida, Orlando, 3Indiana University School of Medicine, Indianapolis, 4George Mason University, Fairfax, USAObjectives: Nonadherence to prescription medications has been shown to be significantly influenced by three key medication-specific beliefs: patients' perceived need for the prescribed medication, their concerns about the prescribed medication, and perceived medication affordability. Structural equation modeling was used to test the predictors of these three proximal determinants of medication adherence using the proximal–distal continuum of adherence drivers as the organizing conceptual framework.Methods: In Spring 2008, survey participants were selected from the Harris Interactive Chronic Illness Panel, an internet-based panel of hundreds of thousands of adults with chronic disease. Respondents were eligible for the survey if they were aged 40 years and older, resided in the US, and reported having at least one of six chronic diseases: asthma, diabetes, hyperlipidemia, hypertension, osteoporosis, or other cardiovascular disease. A final sample size of 1072 was achieved. The proximal medication beliefs were measured by three multi-item scales: perceived need for medications, perceived medication concerns, and perceived medication affordability. The intermediate sociomedical beliefs and skills included four multi-item scales: perceived disease severity, knowledge about the prescribed medication, perceived immunity to side effects, and perceived value of nutraceuticals. Generic health beliefs and skills consisted of patient engagement in their care, health information-seeking tendencies, internal health locus of control, a single-item measure of self-rated health, and general mental health. Structural equation modeling was used to model proximal–distal continuum of adherence drivers.Results: The

  9. An interim reference model for the variability of the middle atmosphere water vapor distribution

    Science.gov (United States)

    Remsberg, E. E.; Russell, J. M., III; Wu, C.-Y.

    1990-01-01

    A reference model for the middle atmosphere water vapor distribution for some latitudes and seasons was developed using two data sets. One is the seven months of Nimbus LIMS data obtained during November 1978 to May 1979 over the range 64 deg S - 84 deg N latitude and from about 100-mb to 1-mb altitude, and the other is represented by water vapor profiles from 0.2 mb to 0.01 mb in the mid-mesosphere, measured on ground at several fixed mid-latitude sites in the Northern Hemisphere, using microwave-emission techniques. This model provides an interim water vapor profile for the entire vertical range of the middle atmosphere, with accuracies of better than 25 percent. The daily variability of stratospheric water vapor profiles about the monthly mean is demonstrated, and information is provided on the longitudinal variability of LIMS water vapor profiles about the daily, weekly, and monthly zonal means.

  10. A constitutive model of soft tissue: From nanoscale collagen to tissue continuum

    KAUST Repository

    Tang, Huang; Buehler, Markus J.; Moran, Brian

    2009-01-01

    dependence of the continuum response as a function of nanoscopic structural features, providing evidence for the notion that the molecular basis for protein materials is important in defining their larger-scale mechanical properties. © 2009 Biomedical

  11. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

    Directory of Open Access Journals (Sweden)

    Helgi Adalsteinsson

    2008-01-01

    Full Text Available Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-level dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.

  12. Prediction model for initial point of net vapor generation for low-flow boiling

    International Nuclear Information System (INIS)

    Sun Qi; Zhao Hua; Yang Ruichang

    2003-01-01

    The prediction of the initial point of net vapor generation is significant for the calculation of phase distribution in sub-cooled boiling. However, most of the investigations were developed in high-flow boiling, and there is no common model that could be successfully applied for the low-flow boiling. A predictive model for the initial point of net vapor generation for low-flow forced convection and natural circulation is established here, by the analysis of evaporation and condensation heat transfer. The comparison between experimental data and calculated results shows that this model can predict the net vapor generation point successfully in low-flow sub-cooled boiling

  13. Reactivity continuum modeling of leaf, root, and wood decomposition across biomes

    Science.gov (United States)

    Koehler, Birgit; Tranvik, Lars J.

    2015-07-01

    Large carbon dioxide amounts are released to the atmosphere during organic matter decomposition. Yet the large-scale and long-term regulation of this critical process in global carbon cycling by litter chemistry and climate remains poorly understood. We used reactivity continuum (RC) modeling to analyze the decadal data set of the "Long-term Intersite Decomposition Experiment," in which fine litter and wood decomposition was studied in eight biome types (224 time series). In 32 and 46% of all sites the litter content of the acid-unhydrolyzable residue (AUR, formerly referred to as lignin) and the AUR/nitrogen ratio, respectively, retarded initial decomposition rates. This initial rate-retarding effect generally disappeared within the first year of decomposition, and rate-stimulating effects of nutrients and a rate-retarding effect of the carbon/nitrogen ratio became more prevalent. For needles and leaves/grasses, the influence of climate on decomposition decreased over time. For fine roots, the climatic influence was initially smaller but increased toward later-stage decomposition. The climate decomposition index was the strongest climatic predictor of decomposition. The similar variability in initial decomposition rates across litter categories as across biome types suggested that future changes in decomposition may be dominated by warming-induced changes in plant community composition. In general, the RC model parameters successfully predicted independent decomposition data for the different litter-biome combinations (196 time series). We argue that parameterization of large-scale decomposition models with RC model parameters, as opposed to the currently common discrete multiexponential models, could significantly improve their mechanistic foundation and predictive accuracy across climate zones and litter categories.

  14. Modeling stomatal conductance in the earth system: linking leaf water-use efficiency and water transport along the soil-plant-atmosphere continuum

    Science.gov (United States)

    Bonan, G. B.; Williams, M.; Fisher, R. A.; Oleson, K. W.

    2014-09-01

    The Ball-Berry stomatal conductance model is commonly used in earth system models to simulate biotic regulation of evapotranspiration. However, the dependence of stomatal conductance (gs) on vapor pressure deficit (Ds) and soil moisture must be empirically parameterized. We evaluated the Ball-Berry model used in the Community Land Model version 4.5 (CLM4.5) and an alternative stomatal conductance model that links leaf gas exchange, plant hydraulic constraints, and the soil-plant-atmosphere continuum (SPA). The SPA model simulates stomatal conductance numerically by (1) optimizing photosynthetic carbon gain per unit water loss while (2) constraining stomatal opening to prevent leaf water potential from dropping below a critical minimum. We evaluated two optimization algorithms: intrinsic water-use efficiency (ΔAn /Δgs, the marginal carbon gain of stomatal opening) and water-use efficiency (ΔAn /ΔEl, the marginal carbon gain of transpiration water loss). We implemented the stomatal models in a multi-layer plant canopy model to resolve profiles of gas exchange, leaf water potential, and plant hydraulics within the canopy, and evaluated the simulations using leaf analyses, eddy covariance fluxes at six forest sites, and parameter sensitivity analyses. The primary differences among stomatal models relate to soil moisture stress and vapor pressure deficit responses. Without soil moisture stress, the performance of the SPA stomatal model was comparable to or slightly better than the CLM Ball-Berry model in flux tower simulations, but was significantly better than the CLM Ball-Berry model when there was soil moisture stress. Functional dependence of gs on soil moisture emerged from water flow along the soil-to-leaf pathway rather than being imposed a priori, as in the CLM Ball-Berry model. Similar functional dependence of gs on Ds emerged from the ΔAn/ΔEl optimization, but not the ΔAn /gs optimization. Two parameters (stomatal efficiency and root hydraulic

  15. A hybrid discrete-continuum mathematical model of pattern prediction in the developing retinal vasculature.

    Science.gov (United States)

    McDougall, S R; Watson, M G; Devlin, A H; Mitchell, C A; Chaplain, M A J

    2012-10-01

    Pathological angiogenesis has been extensively explored by the mathematical modelling community over the past few decades, specifically in the contexts of tumour-induced vascularisation and wound healing. However, there have been relatively few attempts to model angiogenesis associated with normal development, despite the availability of animal models with experimentally accessible and highly ordered vascular topologies: for example, growth and development of the vascular plexus layers in the murine retina. The current study aims to address this issue through the development of a hybrid discrete-continuum mathematical model of the developing retinal vasculature in neonatal mice that is closely coupled with an ongoing experimental programme. The model of the functional vasculature is informed by a range of morphological and molecular data obtained over a period of several days, from 6 days prior to birth to approximately 8 days after birth. The spatio-temporal formation of the superficial retinal vascular plexus (RVP) in wild-type mice occurs in a well-defined sequence. Prior to birth, astrocytes migrate from the optic nerve over the surface of the inner retina in response to a chemotactic gradient of PDGF-A, formed at an earlier stage by migrating retinal ganglion cells (RGCs). Astrocytes express a variety of chemotactic and haptotactic proteins, including VEGF and fibronectin (respectively), which subsequently induce endothelial cell sprouting and modulate growth of the RVP. The developing RVP is not an inert structure; however, the vascular bed adapts and remodels in response to a wide variety of metabolic and biomolecular stimuli. The main focus of this investigation is to understand how these interacting cellular, molecular, and metabolic cues regulate RVP growth and formation. In an earlier one-dimensional continuum model of astrocyte and endothelial migration, we showed that the measured frontal velocities of the two cell types could be accurately reproduced

  16. Recent advances in continuum plasticity: phenomenological modeling and experimentation using X-ray diffraction

    Science.gov (United States)

    Edmiston, John Kearney

    This work explores the field of continuum plasticity from two fronts. On the theory side, we establish a complete specification of a phenomenological theory of plasticity for single crystals. The model serves as an alternative to the popular crystal plasticity formulation. Such a model has been previously proposed in the literature; the new contribution made here is the constitutive framework and resulting simulations. We calibrate the model to available data and use a simple numerical method to explore resulting predictions in plane strain boundary value problems. Results show promise for further investigation of the plasticity model. Conveniently, this theory comes with a corresponding experimental tool in X-ray diffraction. Recent advances in hardware technology at synchrotron sources have led to an increased use of the technique for studies of plasticity in the bulk of materials. The method has been successful in qualitative observations of material behavior, but its use in quantitative studies seeking to extract material properties is open for investigation. Therefore in the second component of the thesis several contributions are made to synchrotron X-ray diffraction experiments, in terms of method development as well as the quantitative reporting of constitutive parameters. In the area of method development, analytical tools are developed to determine the available precision of this type of experiment—a crucial aspect to determine if the method is to be used for quantitative studies. We also extract kinematic information relating to intragranular inhomogeneity which is not accessible with traditional methods of data analysis. In the area of constitutive parameter identification, we use the method to extract parameters corresponding to the proposed formulation of plasticity for a titanium alloy (HCP) which is continuously sampled by X-ray diffraction during uniaxial extension. These results and the lessons learned from the efforts constitute early reporting

  17. High-Fidelity Dynamic Modeling of Spacecraft in the Continuum--Rarefied Transition Regime

    Science.gov (United States)

    Turansky, Craig P.

    The state of the art of spacecraft rarefied aerodynamics seldom accounts for detailed rigid-body dynamics. In part because of computational constraints, simpler models based upon the ballistic and drag coefficients are employed. Of particular interest is the continuum-rarefied transition regime of Earth's thermosphere where gas dynamic simulation is difficult yet wherein many spacecraft operate. The feasibility of increasing the fidelity of modeling spacecraft dynamics is explored by coupling rarefied aerodynamics with rigid-body dynamics modeling similar to that traditionally used for aircraft in atmospheric flight. Presented is a framework of analysis and guiding principles which capitalize on the availability of increasing computational methods and resources. Aerodynamic force inputs for modeling spacecraft in two dimensions in a rarefied flow are provided by analytical equations in the free-molecular regime, and the direct simulation Monte Carlo method in the transition regime. The application of the direct simulation Monte Carlo method to this class of problems is examined in detail with a new code specifically designed for engineering-level rarefied aerodynamic analysis. Time-accurate simulations of two distinct geometries in low thermospheric flight and atmospheric entry are performed, demonstrating non-linear dynamics that cannot be predicted using simpler approaches. The results of this straightforward approach to the aero-orbital coupled-field problem highlight the possibilities for future improvements in drag prediction, control system design, and atmospheric science. Furthermore, a number of challenges for future work are identified in the hope of stimulating the development of a new subfield of spacecraft dynamics.

  18. Modeling of vapor-liquid-liquid equilibria in binary mixtures

    NARCIS (Netherlands)

    Tzabar, Nir; ter Brake, Hermanus J.M.

    2016-01-01

    Vapor compression and Joule–Thomson (JT) cycles provide cooling power at the boiling temperatures of the refrigerants. Maintaining a fixed pressure in the evaporator allows for a stable cooling temperature at the boiling point of a pure refrigerant. In these coolers enhanced cooling power can be

  19. The cavity electromagnetic field within the polarizable continuum model of solvation

    Energy Technology Data Exchange (ETDEWEB)

    Pipolo, Silvio, E-mail: silvio.pipolo@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Department of Physics, University of Modena and Reggio Emilia, Modena (Italy); Corni, Stefano, E-mail: stefano.corni@nano.cnr.it [Center S3, CNR Institute of Nanoscience, Modena (Italy); Cammi, Roberto, E-mail: roberto.cammi@unipr.it [Department of Chemistry, Università degli studi di Parma, Parma (Italy)

    2014-04-28

    Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of molecules in solution, and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielectrics and recasting the interaction term to a dipolar form within the long wavelength approximation. To this aim we generalize the Göppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielectric media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as molecules close to large nanoparticles.

  20. Solvation of actinide salts in water using a polarizable continuum model.

    Science.gov (United States)

    Kumar, Narendra; Seminario, Jorge M

    2015-01-29

    In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO2(2+), PuO2(2+), Pu(4+), and Th(4+)) both in vacuum as well as in solution represented by a conductor-like polarizable continuum model. This information is of paramount importance for the development of sensitive nanosensors. Both UO2(2+) and PuO2(2+) ions show coordination number of 4-5 with counterions replacing one or two water molecules from the first coordination shell. On the other hand, Pu(4+), has a coordination number of 8 both when completely solvated and also in the presence of chloride and nitrate ions with counterions replacing water molecules in the first shell. Nitrates were found to bind more strongly to Pu(IV) than chloride anions. In the case of the Th(IV) ion, the coordination number was found to be 9 or 10 in the presence of chlorides. Moreover, the Pu(IV) ion shows greater affinity for chlorides than the Th(IV) ion. Adding dispersion and ZPE corrections to the binding energy does not alter the trends in relative stability of several conformers because of error cancelations. All structures and energetics of these complexes are reported.

  1. Continuum modeling of {10Ῑ2} twinning in a Mg-3%Al-1%Zn rolled sheet

    Directory of Open Access Journals (Sweden)

    Pérez-Prado, M. T.

    2010-12-01

    Full Text Available Acrystal plasticity continuum model with differentiated self- and cross- hardeningmechanisms for twin and slip systems has been utilized to predict the slip/twin activities and texture evolution in a rolled and annealed Mg-3%Al-1%Zn sheet compressed along the rolling direction (RD and tensile tested along the normal direction (ND. The contribution of twinning is significantly larger during tension along ND, leading to a significant texture change with strain. A good correlation is found between simulations and recent experimental results.

    Un modelo continuo de plasticidad cristalina, que contempla los mecanismos de auto-endurecimiento y endurecimiento cruzado para los sistemas de maclado y deslizamiento, se ha utilizado para predecir las actividades de deslizamiento y del maclado, así como la evolución de la textura, de una chapa laminada y recocida de la aleación de magnesio Mg-3%Al-1%Zn ensayada en compresión, a lo largo de la dirección de laminación (DL y en tensión, a lo largo de la dirección normal (DN. Se encontró que la contribución del maclado es mucho más importante cuando la muestra se tensiona a lo lago de DN, lo que da lugar a un cambio fuerte de textura. Se observó una buena correspondencia entre las simulaciones y resultados experimentales recientes.

  2. How to approach continuum physics in the lattice Weinberg-Salam model

    International Nuclear Information System (INIS)

    Zubkov, M. A.

    2010-01-01

    We investigate the lattice Weinberg-Salam model without fermions numerically for the realistic choice of coupling constants correspondent to the value of the Weinberg angle θ W ∼30 deg., and bare fine structure constant around α∼(1/150). We consider the values of the scalar self-coupling corresponding to Higgs mass M H ∼100, 150, 270 GeV. It has been found that nonperturbative effects become important while approaching continuum physics within the lattice model. When the ultraviolet cutoff Λ=(π/a) (where a is the lattice spacing) is increased and achieves the value around 1 TeV, one encounters the fluctuational region (on the phase diagram of the lattice model), where the fluctuations of the scalar field become strong. The classical Nambu monopole can be considered as an embryo of the unphysical symmetric phase within the physical phase. In the fluctuational region quantum Nambu monopoles are dense, and therefore, the use of the perturbation expansion around the trivial vacuum in this region is limited. Further increase of the cutoff is accompanied by a transition to the region of the phase diagram, where the scalar field is not condensed (this happens at the value of Λ around 1.4 TeV for the considered lattice sizes). Within this region further increase of the cutoff is possible, although we do not observe this in detail due to the strong fluctuations of the gauge boson correlator. Both above mentioned regions look unphysical. Therefore we come to the conclusion that the maximal value of the cutoff admitted within lattice electroweak theory cannot exceed the value of the order of 1 TeV.

  3. Continuum mechanics

    CERN Document Server

    Spencer, A J M

    2004-01-01

    The mechanics of fluids and the mechanics of solids represent the two major areas of physics and applied mathematics that meet in continuum mechanics, a field that forms the foundation of civil and mechanical engineering. This unified approach to the teaching of fluid and solid mechanics focuses on the general mechanical principles that apply to all materials. Students who have familiarized themselves with the basic principles can go on to specialize in any of the different branches of continuum mechanics. This text opens with introductory chapters on matrix algebra, vectors and Cartesian ten

  4. Micro-Structural Evolution and Size-Effects in Plastically Deformed Single Crystals: Strain Gradient Continuum Modeling

    DEFF Research Database (Denmark)

    El-Naaman, Salim Abdallah

    the macroscopic effects related to strain gradients, most predict smooth micro-structures. The evolution of dislocation micro-structures, during plastic straining of ductile crystalline materials, is highly complex and nonuniform. Published experimental measurements on deformed metal crystals show distinct......An extensive amount of research has been devoted to the development of micro-mechanics based gradient plasticity continuum theories, which are necessary for modeling micron-scale plasticity when large spatial gradients of plastic strain appear. While many models have proven successful in capturing...... strain. It is clear that many challenges are associated with modeling dislocation structures, within a framework based on continuum fields, however, since the strain gradient effects are attributed to the dislocation micro-structure, it is a natural step, in the further development of gradient theories...

  5. A simplified transient three-dimensional model for estimating the thermal performance of the vapor chambers

    International Nuclear Information System (INIS)

    Chen, Y.-S.; Chien, K.-H.; Wang, C.-C.; Hung, T.-C.; Pei, B.-S.

    2006-01-01

    The vapor chambers (flat plate heat pipes) have been applied on the electronic cooling recently. To satisfy the quick-response requirement of the industries, a simplified transient three-dimensional linear model has been developed and tested in this study. In the proposed model, the vapor is assumed as a single interface between the evaporator and condenser wicks, and this assumption enables the vapor chamber to be analyzed by being split into small control volumes. Comparing with the previous available results, the calculated transient responses have shown good agreements with the existing results. For further validation of the proposed model, a water-cooling experiment was conducted. In addition to the vapor chamber, the heating block is also taken into account in the simulation. It is found that the inclusion of the capacitance of heating block shows a better agreement with the measurements

  6. A bimodal temom model for particle Brownian coagulation in the continuum-slip regime

    Directory of Open Access Journals (Sweden)

    He Qing

    2016-01-01

    Full Text Available In this paper, a bimodal Taylor-series expansion moment of method is proposed to deal with Brownian coagulation in the continuum-slip regime, where the non-linear terms in the Cunningham correction factor is approximated by Taylor-series expansion technology. The results show that both the number concentration and volume fraction decrease with time in the smaller mode due to the intra and inter coagulation, and the asymptotic behavior of the larger mode is as same as that in the continuum regime.

  7. MICHIGAN SOIL VAPOR EXTRACTION REMEDIATION (MISER) MODEL: A COMPUTER PROGRAM TO MODEL SOIL VAPOR EXTRACTION AND BIOVENTING OF ORGANIC CHEMICALS IN UNSATURATED GEOLOGICAL MATERIAL

    Science.gov (United States)

    Soil vapor extraction (SVE) and bioventing (BV) are proven strategies for remediation of unsaturated zone soils. Mathematical models are powerful tools that can be used to integrate and quantify the interaction of physical, chemical, and biological processes occurring in field sc...

  8. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

  9. Towards continuum models of lateral rupture propagation in a segmented megathrust

    Science.gov (United States)

    Pranger, C. C.; van Dinther, Y.; Le Pourhiet, L.; May, D.; Gerya, T.

    2015-12-01

    At subduction megathrusts, propagation of large ruptures may be confined between the up-dip and down-dip limits of the seismogenic zone. This opens a primary role for lateral rupture dimensions to control the magnitude and severity of megathrust earthquakes. The goal of this study is to improve our understanding of the ways in which the inherent variability of the subduction interface may influence the degree of interseismic locking, and the propensity of a rupture to propagate over regions of variable slip potential. We focus in particular on the roughness of the incoming seafloor, which we expect to be of primary importance. The global absence of a historic record sufficiently long to base risk assessment on, makes us rely on numerical modelling as a way to extend our understanding of the spatio-temporal occurrence of earthquakes. However, the complex interaction of the subduction stress environment, the variability of the subduction interface, and the structure and deformation of the crustal wedge has made it very difficult to construct comprehensive numerical models of megathrust segmentation. We intend to develop and exploit the power of a plastic 3D continuum representation of the subduction megathrust, as well as off-megathrust faulting to model the long-term tectonic build-up of stresses, and their sudden seismic release. The sheer size of the 3D problem, and the time scales covering those of tectonics as well as seismology, force us to explore efficient and accurate physical and numerical techniques. So far, we have focused our efforts on developing a staggered grid finite difference code that makes use of the PETSc library for massively parallel computing. The code incorporates a newly developed automatic discretization algorithm, which enables it to handle a wide variety of equations with relative ease. What remains now is combining the physics that act on the different spatial and temporal scales. To this end we explore new constitutive models that

  10. Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation

    Science.gov (United States)

    Pranger, Casper; van Dinther, Ylona; May, Dave; Le Pourhiet, Laetitia; Gerya, Taras

    2016-04-01

    At subduction megathrusts, propagation of large ruptures may be confined between the up-dip and down-dip limits of the seismogenic zone. This opens a primary role for lateral rupture dimensions to control the magnitude and severity of megathrust earthquakes. The goal of this study is to improve our understanding of the ways in which the inherent variability of the subduction interface may influence the degree of interseismic locking, and the propensity of a rupture to propagate over regions of variable slip potential. The global absence of a historic record sufficiently long to base risk assessment on, makes us rely on numerical modelling as a way to extend our understanding of the spatio-temporal occurrence of earthquakes. However, the complex interaction of the subduction stress environment, the variability of the subduction interface, and the structure and deformation of the crustal wedge has made it very difficult to construct comprehensive numerical models of megathrust segmentation. We develop and exploit the power of a plastic 3D continuum representation of the subduction megathrust, as well as off-megathrust faulting to model the long-term tectonic build-up of stresses, and their sudden seismic release. The sheer size of the 3D problem, and the time scales covering those of tectonics as well as seismology, force us to explore efficient and accurate physical and numerical techniques. We thus focused our efforts on developing a staggered grid finite difference code that makes use of the PETSc library for massively parallel computing. The code incorporates a newly developed automatic discretization algorithm, which enables it to handle a wide variety of equations with relative ease. The different physical and numerical ingredients - like attenuating visco-elasto-plastic materials, frictional weakening and inertially driven seismic release, and adaptive time marching schemes - most of which have been implemented and benchmarked individually - are now combined

  11. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available An interface between semi-empirical methods and the polarized continuum model (PCM of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41. The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

  12. TRACER-II: a complete computational model for mixing and propagation of vapor explosions

    Energy Technology Data Exchange (ETDEWEB)

    Bang, K.H. [School of Mechanical Engineering, Korea Maritime Univ., Pusan (Korea, Republic of); Park, I.G.; Park, G.C.

    1998-01-01

    A vapor explosion is a physical process in which very rapid energy transfer occurs between a hot liquid and a volatile, colder liquid when the two liquids come into a sudden contact. For the analyses of potential impacts from such explosive events, a computer program, TRACER-II, has been developed, which contains a complete description of mixing and propagation phases of vapor explosions. The model consists of fuel, fragmented fuel (debris), coolant liquid, and coolant vapor in two-dimensional Eulerian coordinates. The set of governing equations are solved numerically using finite difference method. The results of this numerical simulation of vapor explosions are discussed in comparison with the recent experimental data of FARO and KROTOS tests. When compared to some selected FARO and KROTOS data, the fuel-coolant mixing and explosion propagation behavior agree reasonably with the data, although the results are yet sensitive primarily to the melt breakup and fragmentation modeling. (author)

  13. Calculational model for condensation of water vapor during an underground nuclear detonation

    International Nuclear Information System (INIS)

    Knox, R.J.

    1975-01-01

    An empirally derived mathematical model was developed to calculate the pressure and temperature history during condensation of water vapor in an underground-nuclear-explosion cavity. The condensation process is non-isothermal. Use has been made of the Clapeyron-Clausius equation as a basis for development of the model. Analytic fits to the vapor pressure and the latent heat of vaporization for saturated-water vapor, together with an estimated value for the heat-transfer coefficient, have been used to describe the phenomena. The calculated pressure-history during condensation has been determined to be exponential, with a time constant somewhat less than that observed during the cooling of the superheated steam from the explosion. The behavior of the calculated condensation-pressure compares well with the observed-pressure record (until just prior to cavity collapse) for a particular nuclear-detonation event for which data is available

  14. SUCCESS AND PITFALLS OF THE DIELECTRIC CONTINUUM MODEL IN QUANTUM-CHEMICAL CALCULATIONS

    NARCIS (Netherlands)

    DEVRIES, AH; VANDUIJNEN, PT; JUFFER, AH

    1993-01-01

    Recently we presented an extension of the direct reaction field (DRF) method, in which a quantum system and a set of point charges and interacting polarizabilities are embedded in a continuum that is characterized by a dielectric constant epsilon and a finite ionic strength. The reaction field of

  15. M Dwarf Flare Continuum Variations on One-second Timescales: Calibrating and Modeling of ULTRACAM Flare Color Indices

    Science.gov (United States)

    Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.; Wisniewski, John P.; Dhillon, Vik S.; Marsh, Tom R.; Hilton, Eric J.; Brown, Benjamin P.

    2016-04-01

    We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color-color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 104 K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100. Based on observations obtained with the Apache Point Observatory 3.5 m telescope, which is owned and operated by the Astrophysical Research Consortium, based on observations made with the William Herschel Telescope operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofsica de Canarias, and observations, and based on observations made with the ESO Telescopes

  16. Modeling of vapor-liquid-solid equilibrium in gas - aqueous electrolyte systems

    DEFF Research Database (Denmark)

    Thomsen, Kaj; Rasmussen, Peter

    1999-01-01

    A thermodynamic model for the description of vapor-liquid-solid equilibria is introduced. This model is a combination of the extended UNIQUAC model for electrolytes and the Soave-Redlich-Kwong cubic equation of state. The model has been applied to aqueous systems containing ammonia and/or carbon ...

  17. Coupling of a continuum ice sheet model and a discrete element calving model using a scientific workflow system

    Science.gov (United States)

    Memon, Shahbaz; Vallot, Dorothée; Zwinger, Thomas; Neukirchen, Helmut

    2017-04-01

    Scientific communities generate complex simulations through orchestration of semi-structured analysis pipelines which involves execution of large workflows on multiple, distributed and heterogeneous computing and data resources. Modeling ice dynamics of glaciers requires workflows consisting of many non-trivial, computationally expensive processing tasks which are coupled to each other. From this domain, we present an e-Science use case, a workflow, which requires the execution of a continuum ice flow model and a discrete element based calving model in an iterative manner. Apart from the execution, this workflow also contains data format conversion tasks that support the execution of ice flow and calving by means of transition through sequential, nested and iterative steps. Thus, the management and monitoring of all the processing tasks including data management and transfer of the workflow model becomes more complex. From the implementation perspective, this workflow model was initially developed on a set of scripts using static data input and output references. In the course of application usage when more scripts or modifications introduced as per user requirements, the debugging and validation of results were more cumbersome to achieve. To address these problems, we identified a need to have a high-level scientific workflow tool through which all the above mentioned processes can be achieved in an efficient and usable manner. We decided to make use of the e-Science middleware UNICORE (Uniform Interface to Computing Resources) that allows seamless and automated access to different heterogenous and distributed resources which is supported by a scientific workflow engine. Based on this, we developed a high-level scientific workflow model for coupling of massively parallel High-Performance Computing (HPC) jobs: a continuum ice sheet model (Elmer/Ice) and a discrete element calving and crevassing model (HiDEM). In our talk we present how the use of a high

  18. VOC composition of current motor vehicle fuels and vapors, and collinearity analyses for receptor modeling.

    Science.gov (United States)

    Chin, Jo-Yu; Batterman, Stuart A

    2012-03-01

    The formulation of motor vehicle fuels can alter the magnitude and composition of evaporative and exhaust emissions occurring throughout the fuel cycle. Information regarding the volatile organic compound (VOC) composition of motor fuels other than gasoline is scarce, especially for bioethanol and biodiesel blends. This study examines the liquid and vapor (headspace) composition of four contemporary and commercially available fuels: gasoline (gasoline), ultra-low sulfur diesel (ULSD), and B20 (20% soy-biodiesel and 80% ULSD). The composition of gasoline and E85 in both neat fuel and headspace vapor was dominated by aromatics and n-heptane. Despite its low gasoline content, E85 vapor contained higher concentrations of several VOCs than those in gasoline vapor, likely due to adjustments in its formulation. Temperature changes produced greater changes in the partial pressures of 17 VOCs in E85 than in gasoline, and large shifts in the VOC composition. B20 and ULSD were dominated by C(9) to C(16)n-alkanes and low levels of the aromatics, and the two fuels had similar headspace vapor composition and concentrations. While the headspace composition predicted using vapor-liquid equilibrium theory was closely correlated to measurements, E85 vapor concentrations were underpredicted. Based on variance decomposition analyses, gasoline and diesel fuels and their vapors VOC were distinct, but B20 and ULSD fuels and vapors were highly collinear. These results can be used to estimate fuel related emissions and exposures, particularly in receptor models that apportion emission sources, and the collinearity analysis suggests that gasoline- and diesel-related emissions can be distinguished. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. Shell model with several particles in the continuum: application to the two-proton decay; Modele en couches avec plusieurs particules dans le continuum: description de la radioactivite deux protons

    Energy Technology Data Exchange (ETDEWEB)

    Rotureau, J

    2005-02-15

    The recent experimental results concerning nuclei at the limit of stability close to the drip-lines and in particular the two-proton emitters require a development of new methodologies to reliably calculate and understand properties of those exotic physical systems. In this work we have extended the Shell Model Embedded in the Continuum (SMEC) in order to describe the coupling with two particles in the scattering continuum. We have obtained a microscopic description of the two-proton emission that takes into account the antisymmetrization of the total wavefunction, the configuration mixing and the three-body asymptotics. We have studied the decay of the 1{sub 2}{sup -} state in {sup 18}Ne in two limiting cases: (i) a sequential emission of two protons through the correlated continuum of {sup 17}F and (ii) emission of {sup 2}He cluster that disintegrates because of the final state interaction (diproton emission). Independently of the choice of the effective interaction we have observed that the two-proton emission of the 1{sub 2}{sup -} in {sup 18}Ne is mainly a sequential process; the ratio between the widths of the diproton emission and the sequential decay does not exceed 8% in any case. (author)

  20. Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

    International Nuclear Information System (INIS)

    Mayer, Alexander E.; Mayer, Polina N.

    2015-01-01

    A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, and Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets

  1. CFD modeling of condensation process of water vapor in supersonic flows

    DEFF Research Database (Denmark)

    Yang, Yan; Walther, Jens Honore; Yan, Yuying

    2017-01-01

    The condensation phenomenon of vapor plays an important role in various industries, such as the steam flow in turbines and refrigeration system. A mathematical model is developed to predict the spontaneous condensing phenomenon in the supersonic flows using the nucleation and droplet growth...... theories. The numerical approach is validated with the experimental data, which shows a good agreement between them. The condensation characteristics of water vapor in the Laval nozzle are described in detail. The results show that the condensation process is a rapid variation of the vapor-liquid phase...... change both in the space and in time. The spontaneous condensation of water vapor will not appear immediately when the steam reaches the saturation state. Instead, it occurs further downstream the nozzle throat, where the steam is in the state of supersaturation....

  2. Detonation and fragmentation modeling for the description of large scale vapor explosions

    International Nuclear Information System (INIS)

    Buerger, M.; Carachalios, C.; Unger, H.

    1985-01-01

    The thermal detonation modeling of large-scale vapor explosions is shown to be indispensable for realistic safety evaluations. A steady-state as well as transient detonation model have been developed including detailed descriptions of the dynamics as well as the fragmentation processes inside a detonation wave. Strong restrictions for large-scale vapor explosions are obtained from this modeling and they indicate that the reactor pressure vessel would even withstand explosions with unrealistically high masses of corium involved. The modeling is supported by comparisons with a detonation experiment and - concerning its key part - hydronamic fragmentation experiments. (orig.) [de

  3. Derivation of Continuum Models from An Agent-based Cancer Model: Optimization and Sensitivity Analysis.

    Science.gov (United States)

    Voulgarelis, Dimitrios; Velayudhan, Ajoy; Smith, Frank

    2017-01-01

    Agent-based models provide a formidable tool for exploring complex and emergent behaviour of biological systems as well as accurate results but with the drawback of needing a lot of computational power and time for subsequent analysis. On the other hand, equation-based models can more easily be used for complex analysis in a much shorter timescale. This paper formulates an ordinary differential equations and stochastic differential equations model to capture the behaviour of an existing agent-based model of tumour cell reprogramming and applies it to optimization of possible treatment as well as dosage sensitivity analysis. For certain values of the parameter space a close match between the equation-based and agent-based models is achieved. The need for division of labour between the two approaches is explored. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  4. Coupled incompressible Smoothed Particle Hydrodynamics model for continuum-based modelling sediment transport

    Science.gov (United States)

    Pahar, Gourabananda; Dhar, Anirban

    2017-04-01

    A coupled solenoidal Incompressible Smoothed Particle Hydrodynamics (ISPH) model is presented for simulation of sediment displacement in erodible bed. The coupled framework consists of two separate incompressible modules: (a) granular module, (b) fluid module. The granular module considers a friction based rheology model to calculate deviatoric stress components from pressure. The module is validated for Bagnold flow profile and two standardized test cases of sediment avalanching. The fluid module resolves fluid flow inside and outside porous domain. An interaction force pair containing fluid pressure, viscous term and drag force acts as a bridge between two different flow modules. The coupled model is validated against three dambreak flow cases with different initial conditions of movable bed. The simulated results are in good agreement with experimental data. A demonstrative case considering effect of granular column failure under full/partial submergence highlights the capability of the coupled model for application in generalized scenario.

  5. Model analysis of mechanisms controlling pneumatic soil vapor extraction

    DEFF Research Database (Denmark)

    Høier, Camilla Kruse; Sonnenborg, Torben Obel; Jensen, Karsten Høgh

    2009-01-01

    of heterogeneous soils by enforcing large fluctuating pressure fronts through the contaminated area. Laboratory experiments have suggested that pneumatic SVE considerably improves the recovery rate from low-permeable units. We have analyzed the experimental results using a numerical code and quantified......The efficiency of traditional soil venting or soil vapor extraction (SVE) highly depends on the architecture of the subsurface because imposed advective air flow tends to bypass low-permeable contaminated areas. Pneumatic SVE is a technique developed to enhance remediation efficiency...... level the pneumatic venting technology is superior to the traditional technique, and that the method is particularly efficient in cases where large permeability contrasts exist between soil units in the subsurface....

  6. A dynamic response model for pressure sensors in continuum and high Knudsen number flows with large temperature gradients

    Science.gov (United States)

    Whitmore, Stephen A.; Petersen, Brian J.; Scott, David D.

    1996-01-01

    This paper develops a dynamic model for pressure sensors in continuum and rarefied flows with longitudinal temperature gradients. The model was developed from the unsteady Navier-Stokes momentum, energy, and continuity equations and was linearized using small perturbations. The energy equation was decoupled from momentum and continuity assuming a polytropic flow process. Rarefied flow conditions were accounted for using a slip flow boundary condition at the tubing wall. The equations were radially averaged and solved assuming gas properties remain constant along a small tubing element. This fundamental solution was used as a building block for arbitrary geometries where fluid properties may also vary longitudinally in the tube. The problem was solved recursively starting at the transducer and working upstream in the tube. Dynamic frequency response tests were performed for continuum flow conditions in the presence of temperature gradients. These tests validated the recursive formulation of the model. Model steady-state behavior was analyzed using the final value theorem. Tests were performed for rarefied flow conditions and compared to the model steady-state response to evaluate the regime of applicability. Model comparisons were excellent for Knudsen numbers up to 0.6. Beyond this point, molecular affects caused model analyses to become inaccurate.

  7. Modeling vapor pressures of solvent systems with and without a salt effect: An extension of the LSER approach

    International Nuclear Information System (INIS)

    Senol, Aynur

    2015-01-01

    Highlights: • A new polynomial vapor pressure approach for pure solvents is presented. • Solvation models reproduce the vapor pressure data within a 4% mean error. • A concentration-basis vapor pressure model is also implemented on relevant systems. • The reliability of existing models was analyzed using log-ratio objective function. - Abstract: A new polynomial vapor pressure approach for pure solvents is presented. The model is incorporated into the LSER (linear solvation energy relation) based solvation model framework and checked for consistency in reproducing experimental vapor pressures of salt-containing solvent systems. The developed two structural forms of the generalized solvation model (Senol, 2013) provide a relatively accurate description of the salting effect on vapor pressure of (solvent + salt) systems. The equilibrium data spanning vapor pressures of eighteen (solvent + salt) and three (solvent (1) + solvent (2) + salt) systems have been subjected to establish the basis for the model reliability analysis using a log-ratio objective function. The examined vapor pressure relations reproduce the observed performance relatively accurately, yielding the overall design factors of 1.084, 1.091 and 1.052 for the integrated property-basis solvation model (USMIP), reduced property-basis solvation model and concentration-dependent model, respectively. Both the integrated property-basis and reduced property-basis solvation models were able to simulate satisfactorily the vapor pressure data of a binary solvent mixture involving a salt, yielding an overall mean error of 5.2%

  8. Comparison of a model vapor deposited glass films to equilibrium glass films

    Science.gov (United States)

    Flenner, Elijah; Berthier, Ludovic; Charbonneau, Patrick; Zamponi, Francesco

    Vapor deposition of particles onto a substrate held at around 85% of the glass transition temperature can create glasses with increased density, enthalpy, kinetic stability, and mechanical stability compared to an ordinary glass created by cooling. It is estimated that an ordinary glass would need to age thousands of years to reach the kinetic stability of a vapor deposited glass, and a natural question is how close to the equilibrium is the vapor deposited glass. To understand the process, algorithms akin to vapor deposition are used to create simulated glasses that have a higher kinetic stability than their annealed counterpart, although these glasses may not be well equilibrated either. Here we use novel models optimized for a swap Monte Carlo algorithm in order to create equilibrium glass films and compare their properties with those of glasses obtained from vapor deposition algorithms. This approach allows us to directly assess the non-equilibrium nature of vapor-deposited ultrastable glasses. Simons Collaboration on Cracking the Glass Problem and NSF Grant No. DMR 1608086.

  9. Macroscopic modeling for heat and water vapor transfer in dry snow by homogenization.

    Science.gov (United States)

    Calonne, Neige; Geindreau, Christian; Flin, Frédéric

    2014-11-26

    Dry snow metamorphism, involved in several topics related to cryospheric sciences, is mainly linked to heat and water vapor transfers through snow including sublimation and deposition at the ice-pore interface. In this paper, the macroscopic equivalent modeling of heat and water vapor transfers through a snow layer was derived from the physics at the pore scale using the homogenization of multiple scale expansions. The microscopic phenomena under consideration are heat conduction, vapor diffusion, sublimation, and deposition. The obtained macroscopic equivalent model is described by two coupled transient diffusion equations including a source term arising from phase change at the pore scale. By dimensional analysis, it was shown that the influence of such source terms on the overall transfers can generally not be neglected, except typically under small temperature gradients. The precision and the robustness of the proposed macroscopic modeling were illustrated through 2D numerical simulations. Finally, the effective vapor diffusion tensor arising in the macroscopic modeling was computed on 3D images of snow. The self-consistent formula offers a good estimate of the effective diffusion coefficient with respect to the snow density, within an average relative error of 10%. Our results confirm recent work that the effective vapor diffusion is not enhanced in snow.

  10. Flare continuum

    International Nuclear Information System (INIS)

    Robinson, R.D.

    1985-01-01

    This paper reviews the metre-wave continuum radiation which is related to similar solar emissions observed in the decimetre and centimetre spectral regions. This type of emission, known as Flare Contiuum, is related to the radio bursts of types II and IV. After summarising the history of the phenomenon and reviewing the observational work, the author discusses the various possible radiation mechanisms and their relation to the solar corona, the interplanetary medium and related regions. The theoretical topics covered include the role of high-energy particles, the trapping of such particles, gyro-synchrotron radiation, polarization and plasma interactions. (U.K.)

  11. Improved continuum lowering calculations in screened hydrogenic model with l-splitting for high energy density systems

    Science.gov (United States)

    Ali, Amjad; Shabbir Naz, G.; Saleem Shahzad, M.; Kouser, R.; Aman-ur-Rehman; Nasim, M. H.

    2018-03-01

    The energy states of the bound electrons in high energy density systems (HEDS) are significantly affected due to the electric field of the neighboring ions. Due to this effect bound electrons require less energy to get themselves free and move into the continuum. This phenomenon of reduction in potential is termed as ionization potential depression (IPD) or the continuum lowering (CL). The foremost parameter to depict this change is the average charge state, therefore accurate modeling for CL is imperative in modeling atomic data for computation of radiative and thermodynamic properties of HEDS. In this paper, we present an improved model of CL in the screened hydrogenic model with l-splitting (SHML) proposed by G. Faussurier and C. Blancard, P. Renaudin [High Energy Density Physics 4 (2008) 114] and its effect on average charge state. We propose the level charge dependent calculation of CL potential energy and inclusion of exchange and correlation energy in SHML. By doing this, we made our model more relevant to HEDS and free from CL empirical parameter to the plasma environment. We have implemented both original and modified model of SHML in our code named OPASH and benchmark our results with experiments and other state-of-the-art simulation codes. We compared our results of average charge state for Carbon, Beryllium, Aluminum, Iron and Germanium against published literature and found a very reasonable agreement between them.

  12. Continuum equivalent model for the fractured EDZ around underground galleries in clay-stone

    International Nuclear Information System (INIS)

    Pouya, A.; Bourgeois, E.; Larbi, B.; Poutrel, A.

    2010-01-01

    Document available in extended abstract form only. The Excavation Damaged Zone (EDZ) around the underground galleries excavated in clay-stone for the CMHM project, includes several zones showing different types of cracking and/or fracturing. In the vicinity of the wall, a fractured zone is observed that spreads out on a distance of about 1 m from the wall; at a larger distance from the wall one observes another zone with micro-cracks. The first zone, called 'fractured EDZ', includes different families of fractures with different geometries and origins. The main one consists of a family of shear fractures called 'chevron', that have approximately the shape of conical surfaces slightly flattened with respect to the horizontal plane. The 'chevrons' observed in the galleries at 490 m depth in LMSMH are regularly spaced of about 50 cm to 1 m along the gallery's axis, make an angle of about 45 deg. with this axis and extend to about 2 or 3 m beyond the wall depending of the size and orientation of the gallery. The fractures have a significant effect on the hydro-mechanical properties of the EDZ. The present work is focused on the effect of the 'chevron' fractures on the mechanical behaviour of the EDZ. Due to the large number of fractures, introducing them individually to the modelling leads to heavy and not easy to handle numerical models and to long calculations. One is led to find some Continuum Equivalent Material (CEM) for the EDZ including the fractures' effect. The EDZ is not very large compared to the fractures, so that it may not be fully justified to apply a homogenization approach; however, this is the approach we have used to define the behaviour of CEM. The geometry of the fractures is first simplified and assumed to correspond to conical surfaces with axial symmetry around the gallery's axis. The local behaviour of the CEM is deduced from the model of an infinite medium containing a family of planar

  13. Improved thermal lattice Boltzmann model for simulation of liquid-vapor phase change

    Science.gov (United States)

    Li, Qing; Zhou, P.; Yan, H. J.

    2017-12-01

    In this paper, an improved thermal lattice Boltzmann (LB) model is proposed for simulating liquid-vapor phase change, which is aimed at improving an existing thermal LB model for liquid-vapor phase change [S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037]. First, we emphasize that the replacement of ∇ .(λ ∇ T ) /∇.(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) is an inappropriate treatment for diffuse interface modeling of liquid-vapor phase change. Furthermore, the error terms ∂t 0(T v ) +∇ .(T vv ) , which exist in the macroscopic temperature equation recovered from the previous model, are eliminated in the present model through a way that is consistent with the philosophy of the LB method. Moreover, the discrete effect of the source term is also eliminated in the present model. Numerical simulations are performed for droplet evaporation and bubble nucleation to validate the capability of the model for simulating liquid-vapor phase change. It is shown that the numerical results of the improved model agree well with those of a finite-difference scheme. Meanwhile, it is found that the replacement of ∇ .(λ ∇ T ) /∇ .(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) leads to significant numerical errors and the error terms in the recovered macroscopic temperature equation also result in considerable errors.

  14. UNCERTAINTY AND THE JOHNSON-ETTINGER MODEL FOR VAPOR INTRUSION CALCULATIONS

    Science.gov (United States)

    The Johnson-Ettinger Model is widely used for assessing the impacts of contaminated vapors on residential air quality. Typical use of this model relies on a suite of estimated data, with few site-specific measurements. Software was developed to provide the public with automate...

  15. Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

    Science.gov (United States)

    Thompson, W. R.; Zollweg, John A.; Gabis, David H.

    1992-01-01

    A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

  16. Thermosyphon analysis of a repository: A simplified model for vapor flow and heat transfer

    International Nuclear Information System (INIS)

    Manteufel, R.D.; Powell, M.W.

    1994-01-01

    A simplified model is developed for thermally-driven buoyant gas flow in an unsaturated repository such as that anticipated at Yucca Mountain. Based on a simplified thermosyphon model, the strength of buoyant gas flow is related to key thermal-hydraulic parameters (e.g., bulk permeability and maximum repository temperature). The effects of buoyant gas flow on vapor flow and heat transport near the repository horizon are assessed, namely: (i) the strength of buoyant flow through the repository, (ii) the effect of buoyant flow on vapor transfer, and (iii) the effect of buoyant flow on heat transfer

  17. Vaporization inside a mini microfin tube: experimental results and modeling

    Science.gov (United States)

    Diani, A.; Rossetto, L.

    2015-11-01

    This paper proposes a comparison among the common R134a and the extremely low GWP refrigerant R1234yf during vaporization inside a mini microfin tube. This microfin tube has an internal diameter of 2.4 mm, it has 40 fins, with a fin height of 0.12 mm. Due to the high heat transfer coefficients shown by this tube, this technology can lead to a refrigerant charge reduction. Tests were run in the Heat Transfer in Micro Geometries Lab of the Dipartimento di Ingegneria Industriale of the Università di Padova. Mass velocities range between 375 and 940 kg m-2 s-1, heat fluxes from 10 to 50 kW m-2, vapour qualities from 0.10 to 0.99, at a saturation temperature of 30°C. The comparison among the two fluids is proposed at the same operating conditions, in order to highlight the heat transfer and pressure drop differences among the two refrigerants. In addition, two correlations are proposed to estimate the heat transfer coefficient and frictional pressure drop during refrigerant flow boiling inside mini microfin tubes. These correlations well predict the experimental values, and thus they can be used as a useful tool to design evaporators based on these mini microfin tubes.

  18. Modeling of a diode-pumped thin-disk cesium vapor laser

    Science.gov (United States)

    An, Guofei; Cai, He; Liu, Xiaoxu; Han, Juhong; Zhang, Wei; Wang, Hongyuan; Wang, You

    2018-03-01

    A diode pumped alkali laser (DPAL) provides a significant potential for construction of high-powered lasers. Until now, a series of models have been established to analyze the kinetic process and most of them are based on the end-pumped alkali laser system in which the vapor cell are usually cylindrical and cuboid. In this paper, a mathematic model is constructed to investigate the kinetic processes of a diode pumped thin-disk cesium vapor laser, in which the cesium vapor and the buffer gases are beforehand filled in a sealed glass cell with a thin-disk structure. We systemically study the influences of the cell temperature and cell thickness on the output features of a thin-disk DPAL. Further, we study the thin-disk DPAL with the W-shaped resonator and multiple-disk configuration. To the best of our knowledge, there have not been any similar reports so far.

  19. Nonlocal continuum-based modeling of breathing mode of nanowires including surface stress and surface inertia effects

    Science.gov (United States)

    Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad; Rafii-Tabar, Hashem

    2014-05-01

    Nonlocal and surface effects significantly influence the mechanical response of nanomaterials and nanostructures. In this work, the breathing mode of a circular nanowire is studied on the basis of the nonlocal continuum model. Both the surface elastic properties and surface inertia effect are included. Nanowires can be modeled as long cylindrical solid objects. The classical model is reformulated using the nonlocal differential constitutive relations of Eringen and Gurtin-Murdoch surface continuum elasticity formalism. A new frequency equation for the breathing mode of nanowires, including small scale effect, surface stress and surface inertia is presented by employing the Bessel functions. Numerical results are computed, and are compared to confirm the validity and accuracy of the proposed method. Furthermore, the model is used to elucidate the effect of nonlocal parameter, the surface stress, the surface inertia and the nanowire orientation on the breathing mode of several types of nanowires with size ranging from 0.5 to 4 nm. Our results reveal that the combined surface and small scale effects are significant for nanowires with diameter smaller than 4 nm.

  20. Nonlocal continuum-based modeling of breathing mode of nanowires including surface stress and surface inertia effects

    International Nuclear Information System (INIS)

    Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad; Rafii-Tabar, Hashem

    2014-01-01

    Nonlocal and surface effects significantly influence the mechanical response of nanomaterials and nanostructures. In this work, the breathing mode of a circular nanowire is studied on the basis of the nonlocal continuum model. Both the surface elastic properties and surface inertia effect are included. Nanowires can be modeled as long cylindrical solid objects. The classical model is reformulated using the nonlocal differential constitutive relations of Eringen and Gurtin–Murdoch surface continuum elasticity formalism. A new frequency equation for the breathing mode of nanowires, including small scale effect, surface stress and surface inertia is presented by employing the Bessel functions. Numerical results are computed, and are compared to confirm the validity and accuracy of the proposed method. Furthermore, the model is used to elucidate the effect of nonlocal parameter, the surface stress, the surface inertia and the nanowire orientation on the breathing mode of several types of nanowires with size ranging from 0.5 to 4 nm. Our results reveal that the combined surface and small scale effects are significant for nanowires with diameter smaller than 4 nm.

  1. Nonlocal continuum-based modeling of breathing mode of nanowires including surface stress and surface inertia effects

    Energy Technology Data Exchange (ETDEWEB)

    Ghavanloo, Esmaeal, E-mail: ghavanloo@shirazu.ac.ir [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of); Fazelzadeh, S. Ahmad [School of Mechanical Engineering, Shiraz University, Shiraz 71963-16548 (Iran, Islamic Republic of); Rafii-Tabar, Hashem [Department of Medical Physics and Biomedical Engineering, Research Center for Medical Nanotechnology and Tissue Engineering, Shahid Beheshti University of Medical Sciences, Evin, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of)

    2014-05-01

    Nonlocal and surface effects significantly influence the mechanical response of nanomaterials and nanostructures. In this work, the breathing mode of a circular nanowire is studied on the basis of the nonlocal continuum model. Both the surface elastic properties and surface inertia effect are included. Nanowires can be modeled as long cylindrical solid objects. The classical model is reformulated using the nonlocal differential constitutive relations of Eringen and Gurtin–Murdoch surface continuum elasticity formalism. A new frequency equation for the breathing mode of nanowires, including small scale effect, surface stress and surface inertia is presented by employing the Bessel functions. Numerical results are computed, and are compared to confirm the validity and accuracy of the proposed method. Furthermore, the model is used to elucidate the effect of nonlocal parameter, the surface stress, the surface inertia and the nanowire orientation on the breathing mode of several types of nanowires with size ranging from 0.5 to 4 nm. Our results reveal that the combined surface and small scale effects are significant for nanowires with diameter smaller than 4 nm.

  2. Variational principles of continuum mechanics II applications

    CERN Document Server

    Berdichevsky, Victor L

    2009-01-01

    This concise and understandable book about variational principles of continuum mechanics presents the classical models. The book is accessible to applied mathematicians, physicists and engineers who have an interest in continuum mechanics.

  3. Neurologic continuum of care: Evidence-based model of a post-hospital system of care.

    Science.gov (United States)

    Lewis, Frank D; Horn, Gordon J

    2015-01-01

    There is increasing need for a well-organized continuum of post-hospital rehabilitative care to reduce long term disability resulting from acquired brain injury. This study examined the effectiveness of four levels of post-hospital care (active neurorehabilitation, neurobehavioral intensive, day treatment, and supported living) and the functional variables most important to their success. Participants were 1276 adults with acquired brain injury who were being treated in one of the four program levels. A Repeated Measures MANOVA was used to evaluate change from admission to discharge on the Mayo Portland Adaptability Inventory-4 T-scores. Regression analyses were used to identify predictors of outcome. Statistical improvement on the MPAI-4 was observed at each program level. Self-care and Initiation were the strongest predictors of outcome. The results support the effectiveness of a continuum of care for acquired brain injury individuals beyond hospitalization and acute in-hospital rehabilitation. It is particularly noteworthy that reduction in disability was achieved for all levels of programming even with participants whose onset to admission exceeded 7 years post-injury.

  4. Continuum Physics

    CERN Document Server

    Hertel, Peter

    2012-01-01

    This small book on the properties of continuously distributed matter covers a huge field. It sets out the governing principles of continuum physics and illustrates them by carefully chosen examples. These examples comprise structural mechanics and elasticity, fluid media, electricity and optics, thermoelectricity, fluctuation phenomena and more, from Archimedes' principle via Brownian motion to white dwarfs. Metamaterials, pattern formation by reaction-diffusion and surface plasmon polaritons are dealt with as well as classical topics such as Stokes' formula, beam bending and buckling, crystal optics and electro- and magnetooptic effects, dielectric waveguides, Ohm's law, surface acoustic waves, to mention just some.   The set of balance equations for content, flow and production of particles, mass, charge, momentum, energy and entropy is augmented by material, or constitutive equations. They describe entire classes of materials, such as viscid fluids and gases, elastic media, dielectrics or electrical con...

  5. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    International Nuclear Information System (INIS)

    You, Zhi-Qiang; Herbert, John M.; Mewes, Jan-Michael; Dreuw, Andreas

    2015-01-01

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents

  6. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

    Energy Technology Data Exchange (ETDEWEB)

    You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States); Mewes, Jan-Michael; Dreuw, Andreas [Interdisciplinary Center for Scientific Computing, Ruprechts-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)

    2015-11-28

    The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.

  7. A microcantilever-based alcohol vapor sensor-application and response model

    DEFF Research Database (Denmark)

    Jensenius, Henriette; Thaysen, Jacob; Rasmussen, Anette Alsted

    2000-01-01

    A recently developed microcantilever probe with integrated piezoresistive readout has been applied as a gas sensor. Resistors, sensitive to stress changes, are integrated on the flexible cantilevers. This makes it possible to monitor the cantilever deflection electrically and with an integrated...... is a direct measure of the molecular concentration of alcohol vapor. On the basis of the model the detection limit of this cantilever-based sensor is determined to be below 10 ppm for alcohol vapor measurements. Furthermore, the time response of the cantilever can be used to distinguish between different...

  8. An Image-based Micro-continuum Pore-scale Model for Gas Transport in Organic-rich Shale

    Science.gov (United States)

    Guo, B.; Tchelepi, H.

    2017-12-01

    Gas production from unconventional source rocks, such as ultra-tight shales, has increased significantly over the past decade. However, due to the extremely small pores ( 1-100 nm) and the strong material heterogeneity, gas flow in shale is still not well understood and poses challenges for predictive field-scale simulations. In recent years, digital rock analysis has been applied to understand shale gas transport at the pore-scale. An issue with rock images (e.g. FIB-SEM, nano-/micro-CT images) is the so-called "cutoff length", i.e., pores and heterogeneities below the resolution cannot be resolved, which leads to two length scales (resolved features and unresolved sub-resolution features) that are challenging for flow simulations. Here we develop a micro-continuum model, modified from the classic Darcy-Brinkman-Stokes framework, that can naturally couple the resolved pores and the unresolved nano-porous regions. In the resolved pores, gas flow is modeled with Stokes equation. In the unresolved regions where the pore sizes are below the image resolution, we develop an apparent permeability model considering non-Darcy flow at the nanoscale including slip flow, Knudsen diffusion, adsorption/desorption, surface diffusion, and real gas effect. The end result is a micro-continuum pore-scale model that can simulate gas transport in 3D reconstructed shale images. The model has been implemented in the open-source simulation platform OpenFOAM. In this paper, we present case studies to demonstrate the applicability of the model, where we use 3D segmented FIB-SEM and nano-CT shale images that include four material constituents: organic matter, clay, granular mineral, and pore. In addition to the pore structure and the distribution of the material constituents, we populate the model with experimental measurements (e.g. size distribution of the sub-resolution pores from nitrogen adsorption) and parameters from the literature and identify the relative importance of different

  9. Modeling CO2 laser ablation impulse of polymers in vapor and plasma regimes

    International Nuclear Information System (INIS)

    Sinko, John E.; Phipps, Claude R.

    2009-01-01

    An improved model for CO 2 laser ablation impulse in polyoxymethylene and similar polymers is presented that describes the transition effects from the onset of vaporization to the plasma regime in a continuous fashion. Several predictions are made for ablation behavior.

  10. A new micromechanical approach of micropolar continuum modeling for 2-D periodic cellular material

    Institute of Scientific and Technical Information of China (English)

    Bin Niu; Jun Yan

    2016-01-01

    In this paper, we present a new united approach to formulate the equivalent micropolar constitutive relation of two-dimensional (2-D) periodic cellular material to capture its non-local properties and to explain the size effects in its structural analysis. The new united approach takes both the displacement compatibility and the equilibrium of forces and moments into consideration, where Taylor series expansion of the displacement and rotation fields and the extended aver-aging procedure with an explicit enforcement of equilibrium are adopted in the micromechanical analysis of a unit cell. In numerical examples, the effective micropolar constants obtained in this paper and others derived in the literature are used for the equivalent micropolar continuum simulation of cellular solids. The solutions from the equivalent analysis are compared with the discrete simulation solutions of the cellu-lar solids. It is found that the micropolar constants developed in this paper give satisfying results of equivalent analysis for the periodic cellular material.

  11. Water vapor measurements at ALOMAR over a solar cycle compared with model calculations by LIMA

    Science.gov (United States)

    Hartogh, P.; Sonnemann, G. R.; Grygalashvyly, M.; Song, Li; Berger, U.; Lübken, F.-J.

    2010-01-01

    Microwave water vapor measurements between 40 and 80 km altitude over a solar cycle (1996-2006) were carried out in high latitudes at Arctic Lidar Observatory for Middle Atmosphere Research (ALOMAR) (69.29°N, 16.03°E), Norway. Some smaller gaps and three interruptions of monitoring in the winters 1996/1997 and 2005/2006 and from spring 2001 to spring 2002 occurred during this period. The observations show a distinct year-to-year variability not directly related to solar Lyman-α radiation. In winter the water vapor mixing ratios in the upper domain were anticorrelated to the solar activity, whereas in summer, minima occurred in the years after the solar maximum in 2000/2001. In winter, sudden stratospheric warmings (SSWs) modulated the water vapor mixing ratios. Within the stratopause region a middle atmospheric water vapor maximum was observed, which results from the methane oxidation and is a regular feature there. The altitude of the maximum increased by approximately 5 km as summer approached. The largest mixing ratios were monitored in autumn. During the summer season a secondary water vapor maximum also occurred above 65 km most pronounced in late summer. The solar Lyman-α radiation impacts the water vapor mixing ratio particularly in winter above 65 km. In summer the correlation is positive below 70 km. The correlation is also positive in the lower mesosphere/stratopause region in winter due to the action of sudden stratospheric warmings, which occur more frequently under the condition of high solar activity and the enhancing the humidity. A strong day-to-day variability connected with planetary wave activity was found throughout the entire year. Model calculations by means of Leibniz-Institute Middle Atmosphere model (LIMA) reflect the essential patterns of the water vapor variation, but the results also show differences from the observations, indicating that exchange processes between the troposphere and stratosphere not modeled by LIMA could have

  12. Generalized modeling of multi-component vaporization/condensation phenomena for multi-phase-flow analysis

    International Nuclear Information System (INIS)

    Morita, K.; Fukuda, K.; Tobita, Y.; Kondo, Sa.; Suzuki, T.; Maschek, W.

    2003-01-01

    A new multi-component vaporization/condensation (V/C) model was developed to provide a generalized model for safety analysis codes of liquid metal cooled reactors (LMRs). These codes simulate thermal-hydraulic phenomena of multi-phase, multi-component flows, which is essential to investigate core disruptive accidents of LMRs such as fast breeder reactors and accelerator driven systems. The developed model characterizes the V/C processes associated with phase transition by employing heat transfer and mass-diffusion limited models for analyses of relatively short-time-scale multi-phase, multi-component hydraulic problems, among which vaporization and condensation, or simultaneous heat and mass transfer, play an important role. The heat transfer limited model describes the non-equilibrium phase transition processes occurring at interfaces, while the mass-diffusion limited model is employed to represent effects of non-condensable gases and multi-component mixture on V/C processes. Verification of the model and method employed in the multi-component V/C model of a multi-phase flow code was performed successfully by analyzing a series of multi-bubble condensation experiments. The applicability of the model to the accident analysis of LMRs is also discussed by comparison between steam and metallic vapor systems. (orig.)

  13. Modeling the fine fragmentation following the triggering stage of a vapor explosion

    International Nuclear Information System (INIS)

    Darbord, I.

    1997-01-01

    In the frame of PWR severe accidents, where the core melt, this thesis studies one of the stages of an FCI (fuel coolant interaction) or vapor explosion. An FCI is a rapid evaporation of a coolant when it comes into contact with a hot liquid. More precisely, the subject of this study is the triggering stage of the FCI, when a fuel drop of diameter around one centimeter breaks up into many fragments, diameter of which is around a hundred micrometers. The model describes the cyclic collapse and growth of a vapor bubble around the fuel droplet and its fragmentation. The main features of the model are: - the destabilization of the film or the vapor bubble due to the growth of Rayleigh-Taylor instabilities (those form coolant jets that contact the fuel surface); - The mechanisms of fragmentation, following the contacts (in the case of entrapment of a certain amount of coolant in the fuel, the entrapped coolant evaporates violently after it has been heated to the homogeneous nucleation temperature); - the transient heat transfer from the fragments to the coolant and the elevated vapor production, which leads to an important expansion of the bubble (about this point, the cooling of the fragments has been described by a transient heat transfer coefficient linked to nucleate boiling). The results of the model show good agreement with experimental data. (Author)

  14. Investigation of the removing process of cathode material in micro-EDM using an atomistic-continuum model

    International Nuclear Information System (INIS)

    Guo, Jianwen; Zhang, Guojun; Huang, Yu; Ming, Wuyi; Liu, Min; Huang, Hao

    2014-01-01

    Highlights: • An atomistic-continuum computational simulation model for single-discharge micro-EDM process of Cu cathode is constructed. • Cathode material is removed mainly in the form of single atoms or small clusters in micro-EDM. • Electric action leads to the formation of peaks on the surface of crater. • Removing process of cathode material under the hybrid action combining the thermal action and the electric action is studied, and the strength of either action needed for material to remove is much reduced. - Abstract: In micro-electrical discharge machining (micro-EDM), the discharge duration is ultra-short, and both the electric action and the thermal action by the discharge channel play important roles in the removing process of cathode material. However, in most researches on the machining mechanism of micro-EDM, only the thermal action is concerned. In this article, a combined atomistic-continuum modeling method in which the two-temperature model and the molecular dynamics simulation model are integrated is used to construct the simulation model for cathode in single-discharge micro-EDM process. With this simulation model, removing processes of Cu cathode material in micro-EDM under pure thermal action, pure electric action and the combination of them are investigated in a simulative way. By analyzing evolutions of temperature, stress and micro-structure of material as well as the dynamical behaviors of material in the removing process, mechanisms of the cathode material removal and crater formation are revealed. In addition, the removing process of cathode material under the combination of pure thermal action and pure electric action is compared with those under the two pure actions respectively to analyze the interactive effect between the thermal action and the electric action

  15. Evaluating Global Aerosol Models and Aerosol and Water Vapor Properties Near Clouds

    Energy Technology Data Exchange (ETDEWEB)

    Turner, David, D.; Ferrare, Richard, A.

    2011-07-06

    The 'Evaluating Global Aerosol Models and Aerosol and Water Vapor Properties Near Clouds' project focused extensively on the analysis and utilization of water vapor and aerosol profiles derived from the ARM Raman lidar at the Southern Great Plains ARM site. A wide range of different tasks were performed during this project, all of which improved quality of the data products derived from the lidar or advanced the understanding of atmospheric processes over the site. These activities included: upgrading the Raman lidar to improve its sensitivity; participating in field experiments to validate the lidar aerosol and water vapor retrievals; using the lidar aerosol profiles to evaluate the accuracy of the vertical distribution of aerosols in global aerosol model simulations; examining the correlation between relative humidity and aerosol extinction, and how these change, due to horizontal distance away from cumulus clouds; inferring boundary layer turbulence structure in convective boundary layers from the high-time-resolution lidar water vapor measurements; retrieving cumulus entrainment rates in boundary layer cumulus clouds; and participating in a field experiment that provided data to help validate both the entrainment rate retrievals and the turbulent profiles derived from lidar observations.

  16. Modeling Two-Phase Flow and Vapor Cycles Using the Generalized Fluid System Simulation Program

    Science.gov (United States)

    Smith, Amanda D.; Majumdar, Alok K.

    2017-01-01

    This work presents three new applications for the general purpose fluid network solver code GFSSP developed at NASA's Marshall Space Flight Center: (1) cooling tower, (2) vapor-compression refrigeration system, and (3) vapor-expansion power generation system. These systems are widely used across engineering disciplines in a variety of energy systems, and these models expand the capabilities and the use of GFSSP to include fluids and features that are not part of its present set of provided examples. GFSSP provides pressure, temperature, and species concentrations at designated locations, or nodes, within a fluid network based on a finite volume formulation of thermodynamics and conservation laws. This paper describes the theoretical basis for the construction of the models, their implementation in the current GFSSP modeling system, and a brief evaluation of the usefulness of the model results, as well as their applicability toward a broader spectrum of analytical problems in both university teaching and engineering research.

  17. Evaluating the skills of isotope-enabled general circulation models against in situ atmospheric water vapor isotope observations

    DEFF Research Database (Denmark)

    Steen-Larsen, Hans Christian; Risi, C.; Werner, M.

    2017-01-01

    The skills of isotope-enabled general circulation models are evaluated against atmospheric water vapor isotopes. We have combined in situ observations of surface water vapor isotopes spanning multiple field seasons (2010, 2011, and 2012) from the top of the Greenland Ice Sheet (NEEM site: 77.45°N......: 2014). This allows us to benchmark the ability to simulate the daily water vapor isotope variations from five different simulations using isotope-enabled general circulation models. Our model-data comparison documents clear isotope biases both on top of the Greenland Ice Sheet (1-11% for δ18O and 4...... boundary layer water vapor isotopes of the Baffin Bay region show strong influence on the water vapor isotopes at the NEEM deep ice core-drilling site in northwest Greenland. Our evaluation of the simulations using isotope-enabled general circulation models also documents wide intermodel spatial...

  18. Utility of continuum diffusion models for analyzing mobile-ion immittance data: electrode polarization, bulk, and generation-recombination effects

    Energy Technology Data Exchange (ETDEWEB)

    Macdonald, J Ross, E-mail: macd@email.unc.ed [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States)

    2010-12-15

    Consequences of the well-known Poisson-Nernst-Planck (PNP) continuum equations of charge motion in liquids or solids for ordinary or anomalous diffusion are investigated for an electrochemical cell with completely blocking electrodes. Previous work is summarized and much of it is shown to be independent of earlier published results and incomplete, with little comparison made between ordinary and anomalous diffusion. Such comparison is provided here and also includes variation of the mobility ratio of the mobilities of positive and negative charges from equality to charge of only one sign mobile. New generation-recombination effects are demonstrated for a range of mobility ratios, with particular attention given to those present for the case of charge of only one sign mobile. No previous analyses of experimental data with PNP models using complex-least-squares fitting have been published. Here such a model is found to fit frequency response data well for a hydrogel and to lead to estimates of physically meaningful parameters such as the diffusion constant and ionic concentration. PNP analysis of a synthetic data set derived from experimental results for liquid electrolytes refutes claims made in the original publication dealing with it, but verifies and extends an interesting analysis equation proposed there. PNP fitting of data for solids, including ones showing colossal low-frequency-limiting dielectric constants, suggests that they may often be well described as arising from simple diffuse-charge double-layer effects, and that continuum microscopic models such as the PNP, in series with a conducting Debye response model, may be sufficient for fitting well an appreciable amount of data involving ion hopping and trapping behavior.

  19. Utility of continuum diffusion models for analyzing mobile-ion immittance data: electrode polarization, bulk, and generation-recombination effects

    International Nuclear Information System (INIS)

    Macdonald, J Ross

    2010-01-01

    Consequences of the well-known Poisson-Nernst-Planck (PNP) continuum equations of charge motion in liquids or solids for ordinary or anomalous diffusion are investigated for an electrochemical cell with completely blocking electrodes. Previous work is summarized and much of it is shown to be independent of earlier published results and incomplete, with little comparison made between ordinary and anomalous diffusion. Such comparison is provided here and also includes variation of the mobility ratio of the mobilities of positive and negative charges from equality to charge of only one sign mobile. New generation-recombination effects are demonstrated for a range of mobility ratios, with particular attention given to those present for the case of charge of only one sign mobile. No previous analyses of experimental data with PNP models using complex-least-squares fitting have been published. Here such a model is found to fit frequency response data well for a hydrogel and to lead to estimates of physically meaningful parameters such as the diffusion constant and ionic concentration. PNP analysis of a synthetic data set derived from experimental results for liquid electrolytes refutes claims made in the original publication dealing with it, but verifies and extends an interesting analysis equation proposed there. PNP fitting of data for solids, including ones showing colossal low-frequency-limiting dielectric constants, suggests that they may often be well described as arising from simple diffuse-charge double-layer effects, and that continuum microscopic models such as the PNP, in series with a conducting Debye response model, may be sufficient for fitting well an appreciable amount of data involving ion hopping and trapping behavior.

  20. Dual continuum models of fully coupled non-isothermal multiphase flow and reactive transport in porous media

    International Nuclear Information System (INIS)

    Zheng, L.; Samper, J.

    2005-01-01

    Full text of publication follows: Double porosity, double permeability and dual continuum models (DCM) are widely used for modeling preferential water flow and mass transport in unsaturated and fractured media. Here we present a DCM of fully coupled non-isothermal multiphase flow and reactive transport model for the FEBEX compacted bentonite, a material which exhibits a double porosity behavior.. FEBEX (Full-scale Engineered Barrier EXperiment) is a demonstration and research project dealing with the bentonite engineered barrier designed for sealing and containment of a high level radioactive waste repository. Our DCM considers inter-aggregate macro-pores, and intra-aggregate and interlayer micro-pores. Two types of DCMs are tested: the dual continuum connected matrix (DCCM) and the dual continuum dis connected matrix (DCDM). Liquid flow in macro-pores is described with a mass conservation equation accounting for Darcian flow, chemical and thermal osmosis. In DCCM, water flux in micropores is calculated with a modified Darcy's law by adding a chemical osmosis term. A simple mass balance equation is used for DCDM which contains a storage and a water exchange term for water in micropores. A mixed type of water exchange term is adopted which includes a second order term accounting for water transfer due to the difference in liquid pressure and a first order term accounting for the gradient in chemical osmosis pressure. Equations of mass conservation for liquid, gas and heat in macro-pores and liquid mass conservation in micropores are solved by using a Newton-Raphson method. Two transport equations with a coupling interaction term are used to describe solute transport in macro- and micro-pores. The coupling term contains a first order diffusion term and a convection term (solute exchange due to water exchange). Transport equations as well as chemical reactions in the two domains are solved by means of a sequential iteration method. All these feature have been

  1. From continuum analytical description to discrete numerical modelling of localized fluidization in granular media

    Directory of Open Access Journals (Sweden)

    Puig i Montellà Eduard

    2017-01-01

    Full Text Available We present analytical and numerical results on localized fluidization within a granular layer subjected to a local injection of fluid. As the injection rate increases the three different regimes previously reported in the literature are recovered: homogeneous expansion of the bed, fluidized cavity in which fluidization starts developing above the injection area, and finally the chimney of fluidized grains when the fluidization zone reaches the free surface. The analytical approach is at the continuum scale, based on Darcy’s law and Therzaghi’s effective stress principle. It provides a good description of the phenomenon as long as the porosity of the granular assembly remains relatively homogeneous. The numerical approach is at the particle scale based on the coupled DEM-PFV method. It tackles the more heterogeneous situations which occur at larger injection rates. A direct link is evidenced between the occurrence of the different regimes of fluidization and the injection aperture. Finally, the merging of chimneys in case of two injection points is investigated.

  2. Fluid dynamics of air in a packed bed: velocity profiles and the continuum model assumption

    Directory of Open Access Journals (Sweden)

    NEGRINI A. L.

    1999-01-01

    Full Text Available Air flow through packed beds was analyzed experimentally under conditions ranging from those that reinforce the effect of the wall on the void fraction to those that minimize it. The packing was spherical particles, with a tube-to-particle diameter ratio (D/dp between 3 and 60. Air flow rates were maintained between 1.3 and 4.44 m3/min, and gas velocity was measured with a Pitot tube positioned above the bed exit. Measurements were made at various radial and angular coordinate values, allowing the distribution of air flow across the bed to be described in detail. Comparison of the experimentally observed radial profiles with those derived from published equations revealed that at high D/dp ratios the measured and calculated velocity profiles behaved similarly. At low ratios, oscillations in the velocity profiles agreed with those in the voidage profiles, signifying that treating the porous medium as a continuum medium is questionable in these cases.

  3. Nanoscale pattern formation at surfaces under ion-beam sputtering: A perspective from continuum models

    International Nuclear Information System (INIS)

    Cuerno, Rodolfo; Castro, Mario; Munoz-Garcia, Javier; Gago, Raul; Vazquez, Luis

    2011-01-01

    Although reports on surface nanostructuring of solid targets by low to medium energy ion irradiation date back to the 1960s, only with the advent of high resolution tools for surface/interface characterization has the high potential of this procedure been recognized as a method for efficient production of surface patterns. Such morphologies are made up of periodic arrangements of nanometric sized features, like ripples and dots, with interest for technological applications due to their electronic, magnetic, and optical properties. Thus, roughly for the last ten years large efforts have been directed towards harnessing this nanofabrication technique. However, and particularly in view of recent experimental developments, we can say that the basic mechanisms controlling these pattern formation processes remain poorly understood. The lack of nanostructuring at low angles of incidence on some pure monoelemental targets, the role of impurities in the surface dynamics and other recent observations are challenging the classic view on the phenomenon as the mere interplay between the curvature dependence of the sputtering yield and surface diffusion. We review the main attempts at a theoretical (continuum) description of these systems, with emphasis on recent developments. Strong hints already exist that the nature of the morphological instability has to be rethought as originating in the material flow that is induced by the ion beam.

  4. Experimental verification of a progressive damage model for composite laminates based on continuum damage mechanics. M.S. Thesis Final Report

    Science.gov (United States)

    Coats, Timothy William

    1994-01-01

    Progressive failure is a crucial concern when using laminated composites in structural design. Therefore the ability to model damage and predict the life of laminated composites is vital. The purpose of this research was to experimentally verify the application of the continuum damage model, a progressive failure theory utilizing continuum damage mechanics, to a toughened material system. Damage due to tension-tension fatigue was documented for the IM7/5260 composite laminates. Crack density and delamination surface area were used to calculate matrix cracking and delamination internal state variables, respectively, to predict stiffness loss. A damage dependent finite element code qualitatively predicted trends in transverse matrix cracking, axial splits and local stress-strain distributions for notched quasi-isotropic laminates. The predictions were similar to the experimental data and it was concluded that the continuum damage model provided a good prediction of stiffness loss while qualitatively predicting damage growth in notched laminates.

  5. Modelling of thermal stress in vapor generator supports

    International Nuclear Information System (INIS)

    Halpert, S.; Vazquez, L.

    1997-01-01

    To assure safety and availability of a nuclear power plant components or equipment stress analysis are done. When thermal loads are involved it's necessary to know the temperature field of the component or equipment. This paper describes the structural analysis of a steam generator lug with thermal load including the model used for computer simulation and presents the evolution of the temperature profile, the stress intensity and principal stress during start up and shut down of a nuclear power reactor. Temperature field obtained from code calculation show good agreement with the experimental data while stress analysis results are in agreement with a preview estimation. (author) [es

  6. Parameterization of water vapor using high-resolution GPS data and empirical models

    Science.gov (United States)

    Ningombam, Shantikumar S.; Jade, Sridevi; Shrungeshwara, T. S.

    2018-03-01

    The present work evaluates eleven existing empirical models to estimate Precipitable Water Vapor (PWV) over a high-altitude (4500 m amsl), cold-desert environment. These models are tested extensively and used globally to estimate PWV for low altitude sites (below 1000 m amsl). The moist parameters used in the model are: water vapor scale height (Hc), dew point temperature (Td) and water vapor pressure (Es 0). These moist parameters are derived from surface air temperature and relative humidity measured at high temporal resolution from automated weather station. The performance of these models are examined statistically with observed high-resolution GPS (GPSPWV) data over the region (2005-2012). The correlation coefficient (R) between the observed GPSPWV and Model PWV is 0.98 at daily data and varies diurnally from 0.93 to 0.97. Parameterization of moisture parameters were studied in-depth (i.e., 2 h to monthly time scales) using GPSPWV , Td , and Es 0 . The slope of the linear relationships between GPSPWV and Td varies from 0.073°C-1 to 0.106°C-1 (R: 0.83 to 0.97) while GPSPWV and Es 0 varied from 1.688 to 2.209 (R: 0.95 to 0.99) at daily, monthly and diurnal time scales. In addition, the moist parameters for the cold desert, high-altitude environment are examined in-depth at various time scales during 2005-2012.

  7. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    Energy Technology Data Exchange (ETDEWEB)

    Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France); Jacquemin, Denis [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5 (France); Blase, Xavier [CNRS, Inst. NÉEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst. NÉEL, F-38000 Grenoble (France)

    2016-04-28

    We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  8. Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

    Science.gov (United States)

    Xu, Zexuan; Hu, Bill

    2016-04-01

    Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow

  9. Continuum modeling investigation of gigahertz oscillators based on a C60 fullerene inside cyclic peptide nanotubes

    Science.gov (United States)

    Sadeghi, F.; Ansari, R.; Darvizeh, M.

    2016-02-01

    Research concerning the fabrication of nano-oscillators with operating frequency in the gigahertz (GHz) range has become a focal point in recent years. In this paper, a new type of GHz oscillators is introduced based on a C60 fullerene inside a cyclic peptide nanotube (CPN). To study the dynamic behavior of such nano-oscillators, using the continuum approximation in conjunction with the 6-12 Lennard-Jones (LJ) potential function, analytical expressions are derived to determine the van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Employing Newton's second law, the equation of motion is solved numerically to arrive at the telescopic oscillatory motion of a C60 fullerene inside CPNs. It is shown that the fullerene molecule exhibits different kinds of oscillation inside peptide nanotubes which are sensitive to the system parameters. Furthermore, for the precise evaluation of the oscillation frequency, a novel semi-analytical expression is proposed based on the conservation of the mechanical energy principle. Numerical results are presented to comprehensively study the effects of the number of peptide units and initial conditions (initial separation distance and velocity) on the oscillatory behavior of C60 -CPN oscillators. It is found out that for peptide nanotubes comprised of one unit, the maximum achievable frequency is obtained when the inner core oscillates with respect to its preferred positions located outside the tube, while for other numbers of peptide units, such frequency is obtained when the inner core oscillates with respect to the preferred positions situated in the space between the two first or the two last units. It is further found out that four peptide units are sufficient to obtain the optimal frequency.

  10. Insight into the influence of liquid paraffin for methanol synthesis on Cu(110) surface using continuum and atomistic models

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Wei-Hong [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Liu, Shi-Zhong [Department of Chemistry, Stony Brook University, Stony Brook, NY 11794 (United States); Zuo, Zhi-Jun, E-mail: zuozhijun@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Ren, Rui-Peng; Gao, Zhi-Hua [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Huang, Wei, E-mail: huangwei@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)

    2016-11-30

    Highlights: • The influence of liquid paraffin is studied using continuum and atomistic models. • Liquid paraffin does not alter the reaction pathways of CO hydrogenation and WGS. • Liquid paraffin alters the reaction pathways of CO{sub 2} hydrogenation. - Abstract: Methanol synthesis from CO/CO{sub 2} hydrogenation and water-gas shift (WGS) reaction on Cu(110) in liquid paraffin and vacuum have been systematically researched with density functional theory calculation (DFT). For methanol synthesis from CO hydrogenation, the reaction pathways in liquid paraffin and vacuum are CO + H → HCO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH; in the case of WGS, the reaction pathways in liquid paraffin and vacuum are CO + 2H{sub 2}O → CO + 2OH + 2H → CO + H{sub 2}O + O + H{sub 2} → CO{sub 2} + H{sub 2}O + H{sub 2}; the reaction pathways of methanol synthesis from CO{sub 2} hydrogenation in liquid paraffin and vacuum are CO{sub 2} + H → HCOO → H{sub 2}COO → H{sub 2}CO → H{sub 3}CO → H{sub 3}COH and CO{sub 2} + H → HCOO → HCOOH → H{sub 2}COOH → H{sub 3}CO → H{sub 3}COH, respectively. The result shows that liquid paraffin does not affect the reaction mechanisms of methanol synthesis from CO and WGS, but it changes the reaction mechanisms of methanol synthesis from CO{sub 2} hydrogenation. Hirshfeld charge and the d-band centers indicate that the catalytic activity of Cu(110) in liquid paraffin is smaller than that in vacuum. Our results also show that it is necessary to consider both continuum and atomistic models in the slurry bed.

  11. Finite Element Analysis Modeling of Chemical Vapor Deposition of Silicon Carbide

    Science.gov (United States)

    2014-06-19

    concentrations. This is the method by which species adsorb to the surface of the substrate. The movement resulting from diffusion is governed by...itself. This can be treacherous, however. The mesh is what the entire finite element method is built upon. If the movement of the backbone has... Brownian Motion Algorithm for Tow Scale Modeling of Chemical Vapor Infiltration. Computational Materials Science, 1871-1878. !178 23. Wang, C. & D

  12. A unified gas-kinetic scheme for continuum and rarefied flows IV: Full Boltzmann and model equations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Chang, E-mail: cliuaa@ust.hk [Department of Mathematics and Department of Mechanical and Aerospace Engineering, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Xu, Kun, E-mail: makxu@ust.hk [Department of Mathematics and Department of Mechanical and Aerospace Engineering, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Sun, Quanhua, E-mail: qsun@imech.ac.cn [State Key Laboratory of High-temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, No. 15 Beisihuan Xi Rd, Beijing 100190 (China); Cai, Qingdong, E-mail: caiqd@mech.pku.edu.cn [Department of Mechanics and Aerospace Engineering, College of Engineering, Peking University, Beijing 100871 (China)

    2016-06-01

    Fluid dynamic equations are valid in their respective modeling scales, such as the particle mean free path scale of the Boltzmann equation and the hydrodynamic scale of the Navier–Stokes (NS) equations. With a variation of the modeling scales, theoretically there should have a continuous spectrum of fluid dynamic equations. Even though the Boltzmann equation is claimed to be valid in all scales, many Boltzmann solvers, including direct simulation Monte Carlo method, require the cell resolution to the order of particle mean free path scale. Therefore, they are still single scale methods. In order to study multiscale flow evolution efficiently, the dynamics in the computational fluid has to be changed with the scales. A direct modeling of flow physics with a changeable scale may become an appropriate approach. The unified gas-kinetic scheme (UGKS) is a direct modeling method in the mesh size scale, and its underlying flow physics depends on the resolution of the cell size relative to the particle mean free path. The cell size of UGKS is not limited by the particle mean free path. With the variation of the ratio between the numerical cell size and local particle mean free path, the UGKS recovers the flow dynamics from the particle transport and collision in the kinetic scale to the wave propagation in the hydrodynamic scale. The previous UGKS is mostly constructed from the evolution solution of kinetic model equations. Even though the UGKS is very accurate and effective in the low transition and continuum flow regimes with the time step being much larger than the particle mean free time, it still has space to develop more accurate flow solver in the region, where the time step is comparable with the local particle mean free time. In such a scale, there is dynamic difference from the full Boltzmann collision term and the model equations. This work is about the further development of the UGKS with the implementation of the full Boltzmann collision term in the region

  13. A two-dimensional continuum model of biofilm growth incorporating fluid flow and shear stress based detachment

    KAUST Repository

    Duddu, Ravindra

    2009-05-01

    We present a two-dimensional biofilm growth model in a continuum framework using an Eulerian description. A computational technique based on the eXtended Finite Element Method (XFEM) and the level set method is used to simulate the growth of the biofilm. The model considers fluid flow around the biofilm surface, the advection-diffusion and reaction of substrate, variable biomass volume fraction and erosion due to the interfacial shear stress at the biofilm-fluid interface. The key assumptions of the model and the governing equations of transport, biofilm kinetics and biofilm mechanics are presented. Our 2D biofilm growth results are in good agreement with those obtained by Picioreanu et al. (Biotechnol Bioeng 69(5):504-515, 2000). Detachment due to erosion is modeled using two continuous speed functions based on: (a) interfacial shear stress and (b) biofilm height. A relation between the two detachment models in the case of a 1D biofilm is established and simulated biofilm results with detachment in 2D are presented. The stress in the biofilm due to fluid flow is evaluated and higher stresses are observed close to the substratum where the biofilm is attached. © 2008 Wiley Periodicals, Inc.

  14. Applying a physical continuum model to describe the broadband X-ray spectra of accreting pulsars at high luminosity

    Science.gov (United States)

    Pottschmidt, Katja; Hemphill, Paul B.; Wolff, Michael T.; Cheatham, Diana M.; Iwakiri, Wataru; Gottlieb, Amy M.; Falkner, Sebastian; Ballhausen, Ralf; Fuerst, Felix; Kuehnel, Matthias; Ferrigno, Carlo; Becker, Peter A.; Wood, Kent S.; Wilms, Joern

    2018-01-01

    A new window for better understanding the accretion onto strongly magnetized neutron stars in X-ray binaries is opening. In these systems the accreted material follows the magnetic field lines as it approaches the neutron star, forming accretion columns above the magnetic poles. The plasma falls toward the neutron star surface at near-relativistic speeds, losing energy by emitting X-rays. The X-ray spectral continua are commonly described using phenomenological models, i.e., power laws with different types of curved cut-offs at higher energies. Here we consider high luminosity pulsars. In these systems the mass transfer rate is high enough that the accreting plasma is thought to be decelerated in a radiation-dominated radiative shock in the accretion columns. While the theory of the emission from such shocks had already been developed by 2007, a model for direct comparison with X-ray continuum spectra in xspec or isis has only recently become available. Characteristic parameters of this model are the accretion column radius and the plasma temperature, among others. Here we analyze the broadband X-ray spectra of the accreting pulsars Centaurus X-3 and 4U 1626-67 obtained with NuSTAR. We present results from traditional empirical modeling as well as successfully apply the radiation-dominated radiative shock model. We also take the opportunity to compare to similar recent analyses of both sources using these and other observations.

  15. Evaluation of theoretical and empirical water vapor sorption isotherm models for soils

    Science.gov (United States)

    Arthur, Emmanuel; Tuller, Markus; Moldrup, Per; de Jonge, Lis W.

    2016-01-01

    The mathematical characterization of water vapor sorption isotherms of soils is crucial for modeling processes such as volatilization of pesticides and diffusive and convective water vapor transport. Although numerous physically based and empirical models were previously proposed to describe sorption isotherms of building materials, food, and other industrial products, knowledge about the applicability of these functions for soils is noticeably lacking. We present an evaluation of nine models for characterizing adsorption/desorption isotherms for a water activity range from 0.03 to 0.93 based on measured data of 207 soils with widely varying textures, organic carbon contents, and clay mineralogy. In addition, the potential applicability of the models for prediction of sorption isotherms from known clay content was investigated. While in general, all investigated models described measured adsorption and desorption isotherms reasonably well, distinct differences were observed between physical and empirical models and due to the different degrees of freedom of the model equations. There were also considerable differences in model performance for adsorption and desorption data. While regression analysis relating model parameters and clay content and subsequent model application for prediction of measured isotherms showed promise for the majority of investigated soils, for soils with distinct kaolinitic and smectitic clay mineralogy predicted isotherms did not closely match the measurements.

  16. Application of the Multi-Doorway Continuum Shell Model to the Magnetic Dipole Strength Distribution in 58Ni

    Science.gov (United States)

    Spangenberger, H.; Beck, F.; Richter, A.

    The usual continuum shell model is extended so as to include a statistical treatment of multi-doorway processes. The total configuration space of the nuclear reaction problem is subdivided into the primary doorway states which are coupled by the initial excitation to the nuclear ground state and the secondary doorway states which represent the complicated nature of multi-step reactions. The latter are evaluated within the exciton model which gives the coupling widths between the various finestructure subspaces. This coupling is determined by a statistical factor related to the exciton model and a dynamical factor given by the interaction matrix elements of the interacting excitons. The whole structure defines the multi-doorway continuum shell model. In this work it is applied to the highly fragmented magnetic dipole strength in 58Ni observed in high resolution electron scattering.Translated AbstractAnwendung des Multi-Doorway-Kontinuum-Schalenmodells auf die Verteilung der magnetischen Dipolstärke von 58NiDas Kontinuum-Schalenmodell wurde so erweitert, daß auch statistische Multi-Doorway-Prozesse berücksichtigt werden können. Hierzu wird der Konfigurationsraum unterteilt in den Raum der primären Doorway-Zustände, die direkt aus dem Grundzustand angeregt werden, und den der sekundären Doorway-Zustände, die die komplizierte Struktur der Multi-Step-Reaktionen repräsentieren. Während die primären Doorway-Zustände inclusive ihrer Anregungen mittels üblicher Schalenmodellmethoden beschrieben werden können, werden die sekundären Doorway-Zustände sowie ihre verschiedenen Kopplungen im Rahmen des Exciton-Modells behandelt. Diese Kopplungen sind durch einen aus dem Exciton-Modell resultierenden Faktor sowie durch einen dynamischen Faktor bestimmt, der sich aus dem Matrixelement der wechselwirkenden Excitonen berechnet. Die Struktur der Kopplungen definiert das Multi-Doorway-Kontinuum-Schalenmodell, das hier auf die Beschreibung der stark fragmentierten

  17. Modeling and control of diffusion and low-pressure chemical vapor deposition furnaces

    Science.gov (United States)

    De Waard, H.; De Koning, W. L.

    1990-03-01

    In this paper a study is made of the heat transfer inside cylindrical resistance diffusion and low-pressure chemical vapor deposition furnaces, aimed at developing an improved temperature controller. A model of the thermal behavior is derived which also covers the important class of furnaces equipped with semitransparent quartz process tubes. The model takes into account the thermal behavior of the thermocouples. It is shown that currently used temperature controllers are highly inefficient for very large scale integration applications. Based on the model an alternative temperature controller of the linear-quadratic-Gaussian type is proposed which features direct wafer temperature control. Some simulation results are given.

  18. Evaluation of water vapor distribution in general circulation models using satellite observations

    Science.gov (United States)

    Soden, Brian J.; Bretherton, Francis P.

    1994-01-01

    This paper presents a comparison of the water vapor distribution obtained from two general circulation models, the European Centre for Medium-Range Weather Forecasts (ECMWF) model and the National Center for Atmospheric Research (NCAR) Community Climate Model (CCM), with satellite observations of total precipitable water (TPW) from Special Sensor Microwave/Imager (SSM/I) and upper tropospheric relative humidity (UTH) from GOES. Overall, both models are successful in capturing the primary features of the observed water vapor distribution and its seasonal variation. For the ECMWF model, however, a systematic moist bias in TPW is noted over well-known stratocumulus regions in the eastern subtropical oceans. Comparison with radiosonde profiles suggests that this problem is attributable to difficulties in modeling the shallowness of the boundary layer and large vertical water vapor gradients which characterize these regions. In comparison, the CCM is more successful in capturing the low values of TPW in the stratocumulus regions, although it tends to exhibit a dry bias over the eastern half of the subtropical oceans and a corresponding moist bias in the western half. The CCM also significantly overestimates the daily variability of the moisture fields in convective regions, suggesting a problem in simulating the temporal nature of moisture transport by deep convection. Comparison of the monthly mean UTH distribution indicates generally larger discrepancies than were noted for TPW owing to the greater influence of large-scale dynamical processes in determining the distribution of UTH. In particular, the ECMWF model exhibits a distinct dry bias along the Intertropical Convergence Zone (ITCZ) and a moist bias over the subtropical descending branches of the Hadley cell, suggesting an underprediction in the strength of the Hadley circulation. The CCM, on the other hand, demonstrates greater discrepancies in UTH than are observed for the ECMWF model, but none that are as

  19. Soft Wall Ion Channel in Continuum Representation with Application to Modeling Ion Currents in α-Hemolysin

    Science.gov (United States)

    Simakov, Nikolay A.

    2010-01-01

    A soft repulsion (SR) model of short range interactions between mobile ions and protein atoms is introduced in the framework of continuum representation of the protein and solvent. The Poisson-Nernst-Plank (PNP) theory of ion transport through biological channels is modified to incorporate this soft wall protein model. Two sets of SR parameters are introduced: the first is parameterized for all essential amino acid residues using all atom molecular dynamic simulations; the second is a truncated Lennard – Jones potential. We have further designed an energy based algorithm for the determination of the ion accessible volume, which is appropriate for a particular system discretization. The effects of these models of short-range interaction were tested by computing current-voltage characteristics of the α-hemolysin channel. The introduced SR potentials significantly improve prediction of channel selectivity. In addition, we studied the effect of choice of some space-dependent diffusion coefficient distributions on the predicted current-voltage properties. We conclude that the diffusion coefficient distributions largely affect total currents and have little effect on rectifications, selectivity or reversal potential. The PNP-SR algorithm is implemented in a new efficient parallel Poisson, Poisson-Boltzman and PNP equation solver, also incorporated in a graphical molecular modeling package HARLEM. PMID:21028776

  20. A New Approach to the Modeling and Analysis of Fracture through Extension of Continuum Mechanics to the Nanoscale

    KAUST Repository

    Sendova, T.

    2010-02-15

    In this paper we focus on the analysis of the partial differential equations arising from a new approach to modeling brittle fracture based on an extension of continuum mechanics to the nanoscale. It is shown that ascribing constant surface tension to the fracture surfaces and using the appropriate crack surface boundary condition given by the jump momentum balance leads to a sharp crack opening profile at the crack tip but predicts logarithmically singular crack tip stress. However, a modified model, where the surface excess property is responsive to the curvature of the fracture surfaces, yields bounded stresses and a cusp-like opening profile at the crack tip. Further, two possible fracture criteria in the context of the new theory are discussed. The first is an energy-based crack growth condition, while the second employs the finite crack tip stress the model predicts. The classical notion of energy release rate is based upon the singular solution, whereas for the modeling approach adopted here, a notion analogous to the energy release rate arises through a different mechanism associated with the rate of working of the surface excess properties at the crack tip. © The Author(s), 2010.

  1. Modeling of an improved chemical vapor infiltration process for ceramic composites fabrication

    International Nuclear Information System (INIS)

    Tai, N.H.; Chou, T.W.

    1990-01-01

    A quasi-steady-state approach is applied to model the pressure-driven, temperature-gradient chemical vapor infiltration (improved CVI process) for ceramic matrix composites fabrication. The deposited matrix in this study is SiC which is converted from the thermal decomposition of methyltrichlorosilane gas under excess hydrogen. A three-dimensional unit cell is adopted to simulate the spatial arrangements of reinforcements in discontinuous fiber mats and three-dimensionally woven fabrics. The objectives of this paper are to predict the temperature and density distributions in a fibrous preform during processing, the advancement of the solidified front, the total fabrication period, and the vapor inlet pressure variation for maintaining a constant flow rate

  2. Thermodynamic Modeling and Mechanical Design of a Liquid Nitrogen Vaporization and Pressure Building Device

    Science.gov (United States)

    Leege, Brian J.

    The design of a liquid nitrogen vaporization and pressure building device that has zero product waste while recovering some of its stored energy is of interest for the cost reduction of nitrogen for use in industrial processes. Current devices may waste up to 30% of the gaseous nitrogen product by venting it to atmosphere. Furthermore, no attempt is made to recover the thermal energy available in the coldness of the cryogen. A seven step cycle with changing volumes and ambient heat addition is proposed, eliminating all product waste and providing the means of energy recovery from the nitrogen. This thesis discusses the new thermodynamic cycle and modeling as well as the mechanical design and testing of a prototype device. The prototype was able to achieve liquid nitrogen vaporization and pressurization up to 1000 psi, while full cycle validation is ongoing with promising initial results.

  3. Conical evaporator and liquid-return wick model for vapor anode, multi-tube AMTEC cells

    Science.gov (United States)

    Tournier, Jean-Michel; El-Genk, Mohamed S.

    2000-01-01

    A detailed, 2-D thermal-hydraulic model for conical and flat evaporators and the liquid sodium return artery in PX-type AMTEC cells was developed, which predicts incipient dryout at the evaporator wick surface. Results obtained at fixed hot and cold side temperatures showed that the flat evaporator provided a slightly lower vapor pressure, but reached the capillary limit at higher temperature. The loss of performance due to partial recondensation over up to 20% of the wick surface of the deep conical evaporators was offset by the larger surface area available for evaporation, providing a slightly higher vapor pressure. Model results matched the PX-3A cell's experimental data of electrical power output, but the predicted temperature of the cell's conical evaporator was consistently ~50 K above measurements. A preliminary analysis indicated that sodium vapor leakage in the cell (through microcracks in the BASE tubes' walls or brazes) may explain the difference between predicted and measured evaporator temperatures in PX-3A. .

  4. Cavitating flow during water hammer using a generalized interface vaporous cavitation model

    Science.gov (United States)

    Sadafi, Mohamadhosein; Riasi, Alireza; Nourbakhsh, Seyed Ahmad

    2012-10-01

    In a transient flow simulation, column separation may occur when the calculated pressure head decreases to the saturated vapor pressure head in a computational grid. Abrupt valve closure or pump failure can result in a fast transient flow with column separation, potentially causing problems such as pipe failure, hydraulic equipment damage, cavitation or corrosion. This paper reports a numerical study of water hammer with column separation in a simple reservoir-pipeline-valve system and pumping station. The governing equations for two-phase transient flow in pipes are solved based on the method of characteristics (MOC) using a generalized interface vaporous cavitating model (GIVCM). The numerical results were compared with the experimental data for validation purposes, and the comparison indicated that the GIVCM describes the experimental results more accurately than the discrete vapor cavity model (DVCM). In particular, the GIVCM correlated better with the experimental data than the DVCM in terms of timing and pressure magnitude. The effects of geometric and hydraulic parameters on flow behavior in a pumping station with column separation were also investigated in this study.

  5. Water vapor changes under global warming and the linkage to present-day interannual variabilities in CMIP5 models

    Science.gov (United States)

    Takahashi, Hanii; Su, Hui; Jiang, Jonathan H.

    2016-12-01

    The fractional water vapor changes under global warming across 14 Coupled Model Intercomparison Project Phase 5 simulations are analyzed. We show that the mean fractional water vapor changes under global warming in the tropical upper troposphere between 300 and 100 hPa range from 12.4 to 28.0 %/K across all models while the fractional water vapor changes are about 5-8 %/K in other regions and at lower altitudes. The "upper-tropospheric amplification" of the water vapor change is primarily driven by a larger temperature increase in the upper troposphere than in the lower troposphere per degree of surface warming. The relative contributions of atmospheric temperature and relative humidity changes to the water vapor change in each model vary between 71.5 to 131.8 % and 24.8 to -20.1 %, respectively. The inter-model differences in the water vapor change is primarily caused by differences in temperature change, except over the inter-tropical convergence zone within 10°S-10°N where the model differences due to the relative humidity change are significant. Furthermore, we find that there is generally a positive correlation between the rates of water vapor change for long-tem surface warming and those on the interannual time scales. However, the rates of water vapor change under long-term warming have a systematic offset from those on the inter-annual time scales and the dominant contributor to the differences also differs for the two time scales, suggesting caution needs to be taken when inferring long-term water vapor changes from the observed interannual variations.

  6. Local CFD kinetic model of cadmium vaporization during fluid bed incineration of municipal solid waste

    Energy Technology Data Exchange (ETDEWEB)

    Soria, J. [Instituto Multidisciplinario de Investigación y Desarrollo de la Patagonia Norte (IDEPA, CONICET-UNCo) y Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Laboratoire Procédés, Matériaux et Energie Solaire (CNRS-PROMES), 7 Rue du Four Solaire, Odeillo, 66120 Font-Romeu (France); Gauthier, D., E-mail: Daniel.Gauthier@promes.cnrs.fr [Laboratoire Procédés, Matériaux et Energie Solaire (CNRS-PROMES), 7 Rue du Four Solaire, Odeillo, 66120 Font-Romeu (France); Falcoz, Q.; Flamant, G. [Laboratoire Procédés, Matériaux et Energie Solaire (CNRS-PROMES), 7 Rue du Four Solaire, Odeillo, 66120 Font-Romeu (France); Mazza, G. [Instituto Multidisciplinario de Investigación y Desarrollo de la Patagonia Norte (IDEPA, CONICET-UNCo) y Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina)

    2013-03-15

    Highlights: ► A 2-D local CFD model for simulating the Cd vaporization process is presented. ► It includes a kinetic expression of Cd vaporization into the incineration process. ► Pyrolysis, volatiles’ combustion and residual carbon combustion are also taken into account. ► It fits very well the experimental results obtained on a lab-scale fluidized bed reported in literature. ► It also compares favorably with a model developed previously by the group. -- Abstract: The emissions of heavy metals during incineration of Municipal Solid Waste (MSW) are a major issue to health and the environment. It is then necessary to well quantify these emissions in order to accomplish an adequate control and prevent the heavy metals from leaving the stacks. In this study the kinetic behavior of Cadmium during Fluidized Bed Incineration (FBI) of artificial MSW pellets, for bed temperatures ranging from 923 to 1073 K, was modeled. FLUENT 12.1.4 was used as the modeling framework for the simulations and implemented together with a complete set of user-defined functions (UDFs). The CFD model combines the combustion of a single solid waste particle with heavy metal (HM) vaporization from the burning particle, and it takes also into account both pyrolysis and volatiles’ combustion. A kinetic rate law for the Cd release, derived from the CFD thermal analysis of the combusting particle, is proposed. The simulation results are compared with experimental data obtained in a lab-scale fluidized bed incinerator reported in literature, and with the predicted values from a particulate non-isothermal model, formerly developed by the authors. The comparison shows that the proposed CFD model represents very well the evolution of the HM release for the considered range of bed temperature.

  7. LNG vapor dispersion prediction with the DEGADIS dense-gas dispersion model. Topical report, April 1988-July 1990. Documentation

    International Nuclear Information System (INIS)

    Havens, J.; Spicer, T.

    1990-09-01

    The topical report is one of a series on the development of methods for LNG vapor dispersion prediction for regulatory application. The results indicate that the DEGADIS model is superior both phenomenologically and in performance to the Gaussian line source model promulgated in 49 CFR 193 for LNG vapor dispersion simulation. Availability of the DEGADIS model for VAX and IBM-PC formats provides for wider use of the model and greater potential for industry and regulatory acceptance. The acceptance is seen as an important interim objective while research continues on vapor dispersion estimation methods which provide for effects of vapor detention systems, turbulence induced by plant structure, and plant/area topographical features

  8. Continuum modeling of three-dimensional truss-like space structures

    Science.gov (United States)

    Nayfeh, A. H.; Hefzy, M. S.

    1978-01-01

    A mathematical and computational analysis capability has been developed for calculating the effective mechanical properties of three-dimensional periodic truss-like structures. Two models are studied in detail. The first, called the octetruss model, is a three-dimensional extension of a two-dimensional model, and the second is a cubic model. Symmetry considerations are employed as a first step to show that the specific octetruss model has four independent constants and that the cubic model has two. The actual values of these constants are determined by averaging the contributions of each rod element to the overall structure stiffness. The individual rod member contribution to the overall stiffness is obtained by a three-dimensional coordinate transformation. The analysis shows that the effective three-dimensional elastic properties of both models are relatively close to each other.

  9. Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

    Science.gov (United States)

    Plimpton, Steve

    Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

  10. A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling.

    Science.gov (United States)

    Templeton, Jeremy A; Jones, Reese E; Lee, Jonathan W; Zimmerman, Jonathan A; Wong, Bryan M

    2011-06-14

    Understanding charge transport processes at a molecular level is currently hindered by a lack of appropriate models for incorporating nonperiodic, anisotropic electric fields in molecular dynamics (MD) simulations. In this work, we develop a model for including electric fields in MD using an atomistic-to-continuum framework. This framework provides the mathematical and the algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. Our model represents the electric potential on a FE mesh satisfying a Poisson equation with source terms determined by the distribution of the atomic charges. Boundary conditions can be imposed naturally using the FE description of the potential, which then propagate to each atom through modified forces. The method is verified using simulations where analytical solutions are known or comparisons can be made to existing techniques. In addition, a calculation of a salt water solution in a silicon nanochannel is performed to demonstrate the method in a target scientific application in which ions are attracted to charged surfaces in the presence of electric fields and interfering media.

  11. Lindblad-driven discretized leads for nonequilibrium steady-state transport in quantum impurity models: Recovering the continuum limit

    Science.gov (United States)

    Schwarz, F.; Goldstein, M.; Dorda, A.; Arrigoni, E.; Weichselbaum, A.; von Delft, J.

    2016-10-01

    The description of interacting quantum impurity models in steady-state nonequilibrium is an open challenge for computational many-particle methods: the numerical requirement of using a finite number of lead levels and the physical requirement of describing a truly open quantum system are seemingly incompatible. One possibility to bridge this gap is the use of Lindblad-driven discretized leads (LDDL): one couples auxiliary continuous reservoirs to the discretized lead levels and represents these additional reservoirs by Lindblad terms in the Liouville equation. For quadratic models governed by Lindbladian dynamics, we present an elementary approach for obtaining correlation functions analytically. In a second part, we use this approach to explicitly discuss the conditions under which the continuum limit of the LDDL approach recovers the correct representation of thermal reservoirs. As an analytically solvable example, the nonequilibrium resonant level model is studied in greater detail. Lastly, we present ideas towards a numerical evaluation of the suggested Lindblad equation for interacting impurities based on matrix product states. In particular, we present a reformulation of the Lindblad equation, which has the useful property that the leads can be mapped onto a chain where both the Hamiltonian dynamics and the Lindblad driving are local at the same time. Moreover, we discuss the possibility to combine the Lindblad approach with a logarithmic discretization needed for the exploration of exponentially small energy scales.

  12. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

    Science.gov (United States)

    Caricato, Marco

    2018-04-01

    We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

  13. Revisiting Temporal Markov Chains for Continuum modeling of Transport in Porous Media

    Science.gov (United States)

    Delgoshaie, A. H.; Jenny, P.; Tchelepi, H.

    2017-12-01

    The transport of fluids in porous media is dominated by flow­-field heterogeneity resulting from the underlying permeability field. Due to the high uncertainty in the permeability field, many realizations of the reference geological model are used to describe the statistics of the transport phenomena in a Monte Carlo (MC) framework. There has been strong interest in working with stochastic formulations of the transport that are different from the standard MC approach. Several stochastic models based on a velocity process for tracer particle trajectories have been proposed. Previous studies have shown that for high variances of the log-conductivity, the stochastic models need to account for correlations between consecutive velocity transitions to predict dispersion accurately. The correlated velocity models proposed in the literature can be divided into two general classes of temporal and spatial Markov models. Temporal Markov models have been applied successfully to tracer transport in both the longitudinal and transverse directions. These temporal models are Stochastic Differential Equations (SDEs) with very specific drift and diffusion terms tailored for a specific permeability correlation structure. The drift and diffusion functions devised for a certain setup would not necessarily be suitable for a different scenario, (e.g., a different permeability correlation structure). The spatial Markov models are simple discrete Markov chains that do not require case specific assumptions. However, transverse spreading of contaminant plumes has not been successfully modeled with the available correlated spatial models. Here, we propose a temporal discrete Markov chain to model both the longitudinal and transverse dispersion in a two-dimensional domain. We demonstrate that these temporal Markov models are valid for different correlation structures without modification. Similar to the temporal SDEs, the proposed model respects the limited asymptotic transverse spreading of

  14. Continuum Modeling of Inductor Hysteresis and Eddy Current Loss Effects in Resonant Circuits

    Energy Technology Data Exchange (ETDEWEB)

    Pries, Jason L. [ORNL; Tang, Lixin [ORNL; Burress, Timothy A. [ORNL

    2017-10-01

    This paper presents experimental validation of a high-fidelity toroid inductor modeling technique. The aim of this research is to accurately model the instantaneous magnetization state and core losses in ferromagnetic materials. Quasi–static hysteresis effects are captured using a Preisach model. Eddy currents are included by coupling the associated quasi-static Everett function to a simple finite element model representing the inductor cross sectional area. The modeling technique is validated against the nonlinear frequency response from two different series RLC resonant circuits using inductors made of electrical steel and soft ferrite. The method is shown to accurately model shifts in resonant frequency and quality factor. The technique also successfully predicts a discontinuity in the frequency response of the ferrite inductor resonant circuit.

  15. The performance of simulated annealing in parameter estimation for vapor-liquid equilibrium modeling

    Directory of Open Access Journals (Sweden)

    A. Bonilla-Petriciolet

    2007-03-01

    Full Text Available In this paper we report the application and evaluation of the simulated annealing (SA optimization method in parameter estimation for vapor-liquid equilibrium (VLE modeling. We tested this optimization method using the classical least squares and error-in-variable approaches. The reliability and efficiency of the data-fitting procedure are also considered using different values for algorithm parameters of the SA method. Our results indicate that this method, when properly implemented, is a robust procedure for nonlinear parameter estimation in thermodynamic models. However, in difficult problems it still can converge to local optimums of the objective function.

  16. Continuum-Scale Modeling of Liquid Redistribution in a Stack of Thin Hydrophilic Fibrous Layers

    NARCIS (Netherlands)

    Tavangarrad, A.H.; Mohebbi, Behzad; Hassanizadeh, S.M.|info:eu-repo/dai/nl/074974424; Rosati, Rodrigo; Claussen, Jan; Blümich, Bernhard

    Macroscale three-dimensional modeling of fluid flow in a thin porous layer under unsaturated conditions is a challenging task. One major issue is that such layers do not satisfy the representative elementary volume length-scale requirement. Recently, a new approach, called reduced continua model

  17. Numerical evaluation of ABS parts fabricated by fused deposition modeling and vapor smoothing

    Directory of Open Access Journals (Sweden)

    Sung-Uk Zhang

    2017-12-01

    Full Text Available The automotive industry has focused to use polymer materials in order to increase energy efficiency. So, the industry pays attention to use 3D printing technologies using several polymers. Among several 3D printer technologies, fused deposition modeling (FDM is one of the popular 3D printing technologies due to an inexpensive extrusion machine and multi-material printing. FDM could use thermoplastics such as ABS, PLA, ULTEM so on. However, it has a problem related to the post-processing because FDM has relatively poor layer resolution. In this study, the mechanical properties of ABS parts fabricated by FDM were measured. The ABS parts were divided into one with vapor smoothing process and the other without the vapor smoothing process which is one of the post-processing methods. Using dynamic mechanical analysis (DMA and dilatometer, temperature-dependent storage modulus and CTE for ABS specimens were measured. Based on the measured thermo-mechanical properties of ABS parts, finite element analysis was performed for an automotive bumper made of ABS. Moreover, response surface methodology was applied to study relationships among design parameters of thickness of the bumper, ambient temperature, and application of the vapor smoothing process. In result, a design guideline for a ABS product could be provided without time-consuming experiments

  18. Modeling of fuel vapor jet eruption induced by local droplet heating

    KAUST Repository

    Sim, Jaeheon

    2014-01-10

    The evaporation of a droplet by non-uniform heating is numerically investigated in order to understand the mechanism of the fuel-vapor jet eruption observed in the flame spread of a droplet array under microgravity condition. The phenomenon was believed to be mainly responsible for the enhanced flame spread rate through a droplet cloud at microgravity conditions. A modified Eulerian-Lagrangian method with a local phase change model is utilized to describe the interfacial dynamics between liquid droplet and surrounding air. It is found that the localized heating creates a temperature gradient along the droplet surface, induces the corresponding surface tension gradient, and thus develops an inner flow circulation commonly referred to as the Marangoni convection. Furthermore, the effect also produces a strong shear flow around the droplet surface, thereby pushing the fuel vapor toward the wake region of the droplet to form a vapor jet eruption. A parametric study clearly demonstrated that at realistic droplet combustion conditions the Marangoni effect is indeed responsible for the observed phenomena, in contrast to the results based on constant surface tension approximation

  19. Modeling Cable and Guide Channel Interaction in a High-Strength Cable-Driven Continuum Manipulator.

    Science.gov (United States)

    Moses, Matthew S; Murphy, Ryan J; Kutzer, Michael D M; Armand, Mehran

    2015-12-01

    This paper presents several mechanical models of a high-strength cable-driven dexterous manipulator designed for surgical procedures. A stiffness model is presented that distinguishes between contributions from the cables and the backbone. A physics-based model incorporating cable friction is developed and its predictions are compared with experimental data. The data show that under high tension and high curvature, the shape of the manipulator deviates significantly from a circular arc. However, simple parametric models can fit the shape with good accuracy. The motivating application for this study is to develop a model so that shape can be predicted using easily measured quantities such as tension, so that real-time navigation may be performed, especially in minimally-invasive surgical procedures, while reducing the need for hazardous imaging methods such as fluoroscopy.

  20. Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.

    Science.gov (United States)

    Horn, Hans W; Swope, William C; Pitera, Jed W

    2005-11-15

    The liquid-vapor-phase equilibrium properties of the previously developed TIP4P-Ew water model have been studied using thermodynamic integration free-energy simulation techniques in the temperature range of 274-400 K. We stress that free-energy results from simulations need to be corrected in order to be compared to the experiment. This is due to the fact that the thermodynamic end states accessible through simulations correspond to fictitious substances (classical rigid liquids and classical rigid ideal gases) while experiments operate on real substances (liquids and real gases, with quantum effects). After applying analytical corrections the vapor pressure curve obtained from simulated free-energy changes is in excellent agreement with the experimental vapor pressure curve. The boiling point of TIP4P-Ew water under ambient pressure is found to be at 370.3+/-1.9 K, about 7 K higher than the boiling point of TIP4P water (363.7+/-5.1 K; from simulations that employ finite range treatment of electrostatic and Lennard-Jones interactions). This is in contrast to the approximately +15 K by which the temperature of the density maximum and the melting temperature of TIP4P-Ew are shifted relative to TIP4P, indicating that the temperature range over which the liquid phase of TIP4P-Ew is stable is narrower than that of TIP4P and resembles more that of real water. The quality of the vapor pressure results highlights the success of TIP4P-Ew in describing the energetic and entropic aspects of intermolecular interactions in liquid water.

  1. A kinetic model for stress generation in thin films grown from energetic vapor fluxes

    Energy Technology Data Exchange (ETDEWEB)

    Chason, E.; Karlson, M. [School of Engineering, Brown University, Providence, Rhode Island 02912 (United States); Colin, J. J.; Abadias, G. [Institut P' , Département Physique et Mécanique des Matériaux, Université de Poitiers-CNRS-ENSMA, SP2MI, Téléport 2, Bd M. et P. Curie, F-86962 Chasseneuil-Futuroscope (France); Magnfält, D.; Sarakinos, K. [Nanoscale Engineering Division, Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden)

    2016-04-14

    We have developed a kinetic model for residual stress generation in thin films grown from energetic vapor fluxes, encountered, e.g., during sputter deposition. The new analytical model considers sub-surface point defects created by atomic peening, along with processes treated in already existing stress models for non-energetic deposition, i.e., thermally activated diffusion processes at the surface and the grain boundary. According to the new model, ballistically induced sub-surface defects can get incorporated as excess atoms at the grain boundary, remain trapped in the bulk, or annihilate at the free surface, resulting in a complex dependence of the steady-state stress on the grain size, the growth rate, as well as the energetics of the incoming particle flux. We compare calculations from the model with in situ stress measurements performed on a series of Mo films sputter-deposited at different conditions and having different grain sizes. The model is able to reproduce the observed increase of compressive stress with increasing growth rate, behavior that is the opposite of what is typically seen under non-energetic growth conditions. On a grander scale, this study is a step towards obtaining a comprehensive understanding of stress generation and evolution in vapor deposited polycrystalline thin films.

  2. An Overview of a Continuum Mechanic Approach to a Thermodynamic Model of Failure

    National Research Council Canada - National Science Library

    Palazotto, A

    1998-01-01

    .... An overview of the thermodynamic definitions, concepts, and principles will be presented. This overview of the thermodynamics is necessary to provided the background needed to understand the damage model, which is based on thermodynamic principles...

  3. Continuum Models for Irregular Phase Boundary Motion in Shape-Memory Tensile Bars

    National Research Council Canada - National Science Library

    Rosakis, Phoebus

    1997-01-01

    ... observed experimentally. We show that when the model involves a kinetic relation that is 'unstable' in a definite sense, 'stick-slip' motion of the interface between phases and serration of the accompanying stress-elongation...

  4. Navigating the flow: individual and continuum models for homing in flowing environments.

    Science.gov (United States)

    Painter, Kevin J; Hillen, Thomas

    2015-11-06

    Navigation for aquatic and airborne species often takes place in the face of complicated flows, from persistent currents to highly unpredictable storms. Hydrodynamic models are capable of simulating flow dynamics and provide the impetus for much individual-based modelling, in which particle-sized individuals are immersed into a flowing medium. These models yield insights on the impact of currents on population distributions from fish eggs to large organisms, yet their computational demands and intractability reduce their capacity to generate the broader, less parameter-specific, insights allowed by traditional continuous approaches. In this paper, we formulate an individual-based model for navigation within a flowing field and apply scaling to derive its corresponding macroscopic and continuous model. We apply it to various movement classes, from drifters that simply go with the flow to navigators that respond to environmental orienteering cues. The utility of the model is demonstrated via its application to 'homing' problems and, in particular, the navigation of the marine green turtle Chelonia mydas to Ascension Island. © 2015 The Author(s).

  5. Lattice Boltzmann scheme for mixture modeling: analysis of the continuum diffusion regimes recovering Maxwell-Stefan model and incompressible Navier-Stokes equations.

    Science.gov (United States)

    Asinari, Pietro

    2009-11-01

    A finite difference lattice Boltzmann scheme for homogeneous mixture modeling, which recovers Maxwell-Stefan diffusion model in the continuum limit, without the restriction of the mixture-averaged diffusion approximation, was recently proposed [P. Asinari, Phys. Rev. E 77, 056706 (2008)]. The theoretical basis is the Bhatnagar-Gross-Krook-type kinetic model for gas mixtures [P. Andries, K. Aoki, and B. Perthame, J. Stat. Phys. 106, 993 (2002)]. In the present paper, the recovered macroscopic equations in the continuum limit are systematically investigated by varying the ratio between the characteristic diffusion speed and the characteristic barycentric speed. It comes out that the diffusion speed must be at least one order of magnitude (in terms of Knudsen number) smaller than the barycentric speed, in order to recover the Navier-Stokes equations for mixtures in the incompressible limit. Some further numerical tests are also reported. In particular, (1) the solvent and dilute test cases are considered, because they are limiting cases in which the Maxwell-Stefan model reduces automatically to Fickian cases. Moreover, (2) some tests based on the Stefan diffusion tube are reported for proving the complete capabilities of the proposed scheme in solving Maxwell-Stefan diffusion problems. The proposed scheme agrees well with the expected theoretical results.

  6. Application of a 2D air flow model to soil vapor extraction and bioventing case studies

    International Nuclear Information System (INIS)

    Mohr, D.H.; Merz, P.H.

    1995-01-01

    Soil vapor extraction (SVE) is frequently the technology of choice to clean up hydrocarbon contamination in unsaturated soil. A two-dimensional air flow model provides a practical tool to evaluate pilot test data and estimate remediation rates for soil vapor extraction systems. The model predictions of soil vacuum versus distance are statistically compared to pilot test data for 65 SVE wells at 44 sites. For 17 of 21 sites where there was asphalt paving, the best agreement was obtained for boundary conditions with no barrier to air flow at the surface. The model predictions of air flow rates and stream lines around the well allow an estimate of the gasoline removal rates by both evaporation and bioremediation. The model can be used to quickly estimate the effective radius of influence, defined here as the maximum distance from the well where there is enough air flow to remove the contaminant present within the allowable time. The effective radius of influence is smaller than a radius of influence defined by soil vacuum only. For a case study, in situ bioremediation rates were estimated using the air flow model and compared to independent estimates based on changes in soil temperature. These estimate bioremediation rates for heavy fuel oil ranged from 2.5 to 11 mg oil degraded per kg soil per day, in agreement with values in the literature

  7. A new model for the structure function of integrated water vapor in turbulence

    International Nuclear Information System (INIS)

    Bobak, Justin P.; Ruf, Christopher S.

    1999-01-01

    Turbulent fluctuation of integrated water vapor in the troposphere is one of the major noise sources in radio interferometry. Processed integrated water vapor estimates from microwave radiometers colocated with interferometers have been used to set bounds on this uncertainty. The bound has been in the form of a calculated structure function, which is a measure of temporal or spatial decorrelation of fluctuations. In this paper a new model is presented for the estimation of the structure function in the absence of radiometer measurements. Using this model, the structure function can be estimated using measurements or estimates of a limited number of meteorological parameters. These parameters include boundary layer depth, surface heat and humidity fluxes, entrainment humidity flux, average virtual potential temperature in the boundary layer, and geostrophic wind speed. These parameters can be found or estimated from radiosonde and surface eddy correlation system data. The model is based on a framework of turbulence meteorology and provides excellent agreement when compared with state-of-the-art atmospheric turbulence simulations. Results of preliminary comparisons with ground truth show some excellent agreement, as well as some problems. The performance of the new model exceeds that of one current model. (c) 1999 American Geophysical Union

  8. Multiscale development of a fission gas thermal conductivity model: Coupling atomic, meso and continuum level simulations

    International Nuclear Information System (INIS)

    Tonks, Michael R.; Millett, Paul C.; Nerikar, Pankaj; Du, Shiyu; Andersson, David; Stanek, Christopher R.; Gaston, Derek; Andrs, David; Williamson, Richard

    2013-01-01

    Fission gas production and evolution significantly impact the fuel performance, causing swelling, a reduction in the thermal conductivity and fission gas release. However, typical empirical models of fuel properties treat each of these effects separately and uncoupled. Here, we couple a fission gas release model to a model of the impact of fission gas on the fuel thermal conductivity. To quantify the specific impact of grain boundary (GB) bubbles on the thermal conductivity, we use atomistic and mesoscale simulations. Atomistic molecular dynamic simulations were employed to determine the GB thermal resistance. These values were then used in mesoscale heat conduction simulations to develop a mechanistic expression for the effective GB thermal resistance of a GB containing gas bubbles, as a function of the percentage of the GB covered by fission gas. The coupled fission gas release and thermal conductivity model was implemented in Idaho National Laboratory’s BISON fuel performance code to model the behavior of a 10-pellet LWR fuel rodlet, showing how the fission gas impacts the UO 2 thermal conductivity. Furthermore, additional BISON simulations were conducted to demonstrate the impact of average grain size on both the fuel thermal conductivity and the fission gas release

  9. Simulation of Two-Fluid Flows by the Least-Squares Finite Element Method Using a Continuum Surface Tension Model

    Science.gov (United States)

    Wu, Jie; Yu, Sheng-Tao; Jiang, Bo-nan

    1996-01-01

    In this paper a numerical procedure for simulating two-fluid flows is presented. This procedure is based on the Volume of Fluid (VOF) method proposed by Hirt and Nichols and the continuum surface force (CSF) model developed by Brackbill, et al. In the VOF method fluids of different properties are identified through the use of a continuous field variable (color function). The color function assigns a unique constant (color) to each fluid. The interfaces between different fluids are distinct due to sharp gradients of the color function. The evolution of the interfaces is captured by solving the convective equation of the color function. The CSF model is used as a means to treat surface tension effect at the interfaces. Here a modified version of the CSF model, proposed by Jacqmin, is used to calculate the tension force. In the modified version, the force term is obtained by calculating the divergence of a stress tensor defined by the gradient of the color function. In its analytical form, this stress formulation is equivalent to the original CSF model. Numerically, however, the use of the stress formulation has some advantages over the original CSF model, as it bypasses the difficulty in approximating the curvatures of the interfaces. The least-squares finite element method (LSFEM) is used to discretize the governing equation systems. The LSFEM has proven to be effective in solving incompressible Navier-Stokes equations and pure convection equations, making it an ideal candidate for the present applications. The LSFEM handles all the equations in a unified manner without any additional special treatment such as upwinding or artificial dissipation. Various bench mark tests have been carried out for both two dimensional planar and axisymmetric flows, including a dam breaking, oscillating and stationary bubbles and a conical liquid sheet in a pressure swirl atomizer.

  10. Numerical simulation of self-piercing riveting process (SRP using continuum damage mechanics modelling

    Directory of Open Access Journals (Sweden)

    Nicola Bonora

    2018-04-01

    Full Text Available The extended Bonora damage model was used to investigate joinability of materials in self-piercing riveting process. This updated model formulation accounts for void nucleation and growth process and shear-controlled damage which is critical for shear fracture sensitive materials. Potential joint configurations with dissimilar materials have been investigated computationally. In particular the possible combination of DP600 steel, which is widely used in the automotive industry, with AL2024-T351, which is known to show shear fracture sensitivity, and oxygen-free pure copper, which is known to fail by void nucleation and growth, have been investigated. Preliminary numerical simulation results indicate that the damage modelling is capable to discriminate potential criticalities occurring in the SPR joining process opening the possibility for process parameters optimization and screening of candidate materials for optimum joint

  11. 3D continuum phonon model for group-IV 2D materials

    DEFF Research Database (Denmark)

    Willatzen, Morten; Lew Yan Voon, Lok C.; Gandi, Appala Naidu

    2017-01-01

    . In this paper, we use the model to not only compare the phonon spectra among the group-IV materials but also to study whether these phonons differ from those of a compound material such as molybdenum disulfide. The origin of quadratic modes is clarified. Mode coupling for both graphene and silicene is obtained......, contrary to previous works. Our model allows us to predict the existence of confined optical phonon modes for the group-IV materials but not for molybdenum disulfide. A comparison of the long-wavelength modes to density-functional results is included....

  12. A population-based model for priority setting across the care continuum and across modalities

    Directory of Open Access Journals (Sweden)

    Mortimer Duncan

    2006-03-01

    Full Text Available Abstract Background The Health-sector Wide (HsW priority setting model is designed to shift the focus of priority setting away from 'program budgets' – that are typically defined by modality or disease-stage – and towards well-defined target populations with a particular disease/health problem. Methods The key features of the HsW model are i a disease/health problem framework, ii a sequential approach to covering the entire health sector, iii comprehensiveness of scope in identifying intervention options and iv the use of objective evidence. The HsW model redefines the unit of analysis over which priorities are set to include all mutually exclusive and complementary interventions for the prevention and treatment of each disease/health problem under consideration. The HsW model is therefore incompatible with the fragmented approach to priority setting across multiple program budgets that currently characterises allocation in many health systems. The HsW model employs standard cost-utility analyses and decision-rules with the aim of maximising QALYs contingent upon the global budget constraint for the set of diseases/health problems under consideration. It is recognised that the objective function may include non-health arguments that would imply a departure from simple QALY maximisation and that political constraints frequently limit degrees of freedom. In addressing these broader considerations, the HsW model can be modified to maximise value-weighted QALYs contingent upon the global budget constraint and any political constraints bearing upon allocation decisions. Results The HsW model has been applied in several contexts, recently to osteoarthritis, that has demonstrated both its practical application and its capacity to derive clear evidenced-based policy recommendations. Conclusion Comparisons with other approaches to priority setting, such as Programme Budgeting and Marginal Analysis (PBMA and modality-based cost

  13. Compacton solutions and multiple compacton solutions for a continuum Toda lattice model

    International Nuclear Information System (INIS)

    Fan Xinghua; Tian Lixin

    2006-01-01

    Some special solutions of the Toda lattice model with a transversal degree of freedom are obtained. With the aid of Mathematica and Wu elimination method, more explicit solitary wave solutions, including compacton solutions, multiple compacton solutions, peakon solutions, as well as periodic solutions are found in this paper

  14. Continuum Gyrokinetic Simulations of Turbulence in a Helical Model SOL with NSTX-type parameters

    Science.gov (United States)

    Hammett, G. W.; Shi, E. L.; Hakim, A.; Stoltzfus-Dueck, T.

    2017-10-01

    We have developed the Gkeyll code to carry out 3D2V full- F gyrokinetic simulations of electrostatic plasma turbulence in open-field-line geometries, using special versions of discontinuous-Galerkin algorithms to help with the computational challenges of the edge region. (Higher-order algorithms can also be helpful for exascale computing as they reduce the ratio of communications to computations.) Our first simulations with straight field lines were done for LAPD-type cases. Here we extend this to a helical model of an SOL plasma and show results for NSTX-type parameters. These simulations include the basic elements of a scrape-off layer: bad-curvature/interchange drive of instabilities, narrow sources to model plasma leaking from the core, and parallel losses with model sheath boundary conditions (our model allows currents to flow in and out of the walls). The formation of blobs is observed. By reducing the strength of the poloidal magnetic field, the heat flux at the divertor plate is observed to broaden. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.

  15. Control of Early Age Cracking in Concrete. Phase 4 and 5: Material Modelling, Continuum Approach

    DEFF Research Database (Denmark)

    Hauggaard-Nielsen, Anders Boe; Damkilde, Lars; Hansen, Per Freiesleben

    1997-01-01

    This report deals with numerical modelling of early age concrete. The hydration process giving the strength and stiffness development after casting is discussed. Several factors influence the progress of hydration such as the temperature level and the moisture activity. The factors are coupled an...

  16. Unified continuum damage model for matrix cracking in composite rotor blades

    Energy Technology Data Exchange (ETDEWEB)

    Pollayi, Hemaraju; Harursampath, Dineshkumar [Nonlinear Multifunctional Composites - Analysis and Design Lab (NMCAD Lab) Department of Aerospace Engineering Indian Institute of Science Bangalore - 560012, Karnataka (India)

    2015-03-10

    This paper deals with modeling of the first damage mode, matrix micro-cracking, in helicopter rotor/wind turbine blades and how this effects the overall cross-sectional stiffness. The helicopter/wind turbine rotor system operates in a highly dynamic and unsteady environment leading to severe vibratory loads present in the system. Repeated exposure to this loading condition can induce damage in the composite rotor blades. These rotor/turbine blades are generally made of fiber-reinforced laminated composites and exhibit various competing modes of damage such as matrix micro-cracking, delamination, and fiber breakage. There is a need to study the behavior of the composite rotor system under various key damage modes in composite materials for developing Structural Health Monitoring (SHM) system. Each blade is modeled as a beam based on geometrically non-linear 3-D elasticity theory. Each blade thus splits into 2-D analyzes of cross-sections and non-linear 1-D analyzes along the beam reference curves. Two different tools are used here for complete 3-D analysis: VABS for 2-D cross-sectional analysis and GEBT for 1-D beam analysis. The physically-based failure models for matrix in compression and tension loading are used in the present work. Matrix cracking is detected using two failure criterion: Matrix Failure in Compression and Matrix Failure in Tension which are based on the recovered field. A strain variable is set which drives the damage variable for matrix cracking and this damage variable is used to estimate the reduced cross-sectional stiffness. The matrix micro-cracking is performed in two different approaches: (i) Element-wise, and (ii) Node-wise. The procedure presented in this paper is implemented in VABS as matrix micro-cracking modeling module. Three examples are presented to investigate the matrix failure model which illustrate the effect of matrix cracking on cross-sectional stiffness by varying the applied cyclic load.

  17. Unified continuum damage model for matrix cracking in composite rotor blades

    International Nuclear Information System (INIS)

    Pollayi, Hemaraju; Harursampath, Dineshkumar

    2015-01-01

    This paper deals with modeling of the first damage mode, matrix micro-cracking, in helicopter rotor/wind turbine blades and how this effects the overall cross-sectional stiffness. The helicopter/wind turbine rotor system operates in a highly dynamic and unsteady environment leading to severe vibratory loads present in the system. Repeated exposure to this loading condition can induce damage in the composite rotor blades. These rotor/turbine blades are generally made of fiber-reinforced laminated composites and exhibit various competing modes of damage such as matrix micro-cracking, delamination, and fiber breakage. There is a need to study the behavior of the composite rotor system under various key damage modes in composite materials for developing Structural Health Monitoring (SHM) system. Each blade is modeled as a beam based on geometrically non-linear 3-D elasticity theory. Each blade thus splits into 2-D analyzes of cross-sections and non-linear 1-D analyzes along the beam reference curves. Two different tools are used here for complete 3-D analysis: VABS for 2-D cross-sectional analysis and GEBT for 1-D beam analysis. The physically-based failure models for matrix in compression and tension loading are used in the present work. Matrix cracking is detected using two failure criterion: Matrix Failure in Compression and Matrix Failure in Tension which are based on the recovered field. A strain variable is set which drives the damage variable for matrix cracking and this damage variable is used to estimate the reduced cross-sectional stiffness. The matrix micro-cracking is performed in two different approaches: (i) Element-wise, and (ii) Node-wise. The procedure presented in this paper is implemented in VABS as matrix micro-cracking modeling module. Three examples are presented to investigate the matrix failure model which illustrate the effect of matrix cracking on cross-sectional stiffness by varying the applied cyclic load

  18. The simulation of stratospheric water vapor in the NH summer monsoon regions in a suite of WACCM models

    Science.gov (United States)

    Wang, X.; Wu, Y.; Huang, Y.; Tilmes, S.

    2016-12-01

    Water vapor maxima are found in the upper troposphere lower stratosphere (UTLS) over Asian and North America monsoon regions during Northern Hemisphere (NH) summer months. High concentrations of stratospheric water vapor are associated with the upper-level anticyclonic circulation and they play an important role in the radiative forcing for the climate system. However, discrepancies in the simulation of stratospheric water vapor are found among different models. In this study, we use both observational data: Aura Microwave Limb Sounder satellite observations (MLS), the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) and chemistry climate model outputs: different configurations of the Whole Atmosphere Community Climate Model (WACCM), including standard configuration of WACCM, WACCM L110, specified chemistry (SC) WACCM and specified dynamics (SD) WACCM. We find that WACCM L110 with finer vertical resolution better simulates the stratospheric water vapor maxima over the summer monsoon regions. To better understand the mechanism, we examine the simulated temperature at around 100 hPa since 100 hPa is known to act as a dehydration mechanism, i.e. the warmer the temperature, the wetter the stratospheric water vapor. We find that both WACCM L110 and SD-WACCM better simulate the temperature at 100 hPa as compared to that of MERRA2. This suggests that improving model vertical resolution and dynamical processes in the UTLS is crucial in simulating the stratospheric water vapor concentrations.

  19. Developing a medication communication framework across continuums of care using the Circle of Care Modeling approach

    Science.gov (United States)

    2013-01-01

    Background Medication errors are a common type of preventable errors in health care causing unnecessary patient harm, hospitalization, and even fatality. Improving communication between providers and between providers and patients is a key aspect of decreasing medication errors and improving patient safety. Medication management requires extensive collaboration and communication across roles and care settings, which can reduce (or contribute to) medication-related errors. Medication management involves key recurrent activities (determine need, prescribe, dispense, administer, and monitor/evaluate) with information communicated within and between each. Despite its importance, there is a lack of conceptual models that explore medication communication specifically across roles and settings. This research seeks to address that gap. Methods The Circle of Care Modeling (CCM) approach was used to build a model of medication communication activities across the circle of care. CCM positions the patient in the centre of his or her own healthcare system; providers and other roles are then modeled around the patient as a web of relationships. Recurrent medication communication activities were mapped to the medication management framework. The research occurred in three iterations, to test and revise the model: Iteration 1 consisted of a literature review and internal team discussion, Iteration 2 consisted of interviews, observation, and a discussion group at a Community Health Centre, and Iteration 3 consisted of interviews and a discussion group in the larger community. Results Each iteration provided further detail to the Circle of Care medication communication model. Specific medication communication activities were mapped along each communication pathway between roles and to the medication management framework. We could not map all medication communication activities to the medication management framework; we added Coordinate as a separate and distinct recurrent activity

  20. Developing a medication communication framework across continuums of care using the Circle of Care Modeling approach.

    Science.gov (United States)

    Kitson, Nicole A; Price, Morgan; Lau, Francis Y; Showler, Grey

    2013-10-17

    Medication errors are a common type of preventable errors in health care causing unnecessary patient harm, hospitalization, and even fatality. Improving communication between providers and between providers and patients is a key aspect of decreasing medication errors and improving patient safety. Medication management requires extensive collaboration and communication across roles and care settings, which can reduce (or contribute to) medication-related errors. Medication management involves key recurrent activities (determine need, prescribe, dispense, administer, and monitor/evaluate) with information communicated within and between each. Despite its importance, there is a lack of conceptual models that explore medication communication specifically across roles and settings. This research seeks to address that gap. The Circle of Care Modeling (CCM) approach was used to build a model of medication communication activities across the circle of care. CCM positions the patient in the centre of his or her own healthcare system; providers and other roles are then modeled around the patient as a web of relationships. Recurrent medication communication activities were mapped to the medication management framework. The research occurred in three iterations, to test and revise the model: Iteration 1 consisted of a literature review and internal team discussion, Iteration 2 consisted of interviews, observation, and a discussion group at a Community Health Centre, and Iteration 3 consisted of interviews and a discussion group in the larger community. Each iteration provided further detail to the Circle of Care medication communication model. Specific medication communication activities were mapped along each communication pathway between roles and to the medication management framework. We could not map all medication communication activities to the medication management framework; we added Coordinate as a separate and distinct recurrent activity. We saw many examples of

  1. The Four-Tier Continuum of Academic and Behavioral Support (4T-CABS) Model: An Integrated Model for Medical Student Success.

    Science.gov (United States)

    Stegers-Jager, Karen M; Cohen-Schotanus, Janke; Themmen, Axel P N

    2017-11-01

    Not all students cope successfully with the demands of medical school, and students' struggles may result in study delay or dropout. To prevent these outcomes, medical schools need to identify students who are experiencing academic difficul ties and provide them with timely interventions through access to support programs. Although the importance of early identification and intervention is well recognized, less is known about successful strategies for identifying and supporting struggling students.Building on the literature and their own empirical findings, the authors propose an integrated, school-wide model for medical student success comprising a continuum of academic and behavioral support. This Four-Tier Continuum of Academic and Behavioral Support (4T-CABS) model focuses on improving both academic and behavioral outcomes by offering support for students at four levels, which range from adequate instruction for all, to targeted small-group interventions, to individualized support, and also include exit support for students who might be better off in another degree program. Additionally, medical schools should provide both academic and behavioral support; set high, yet realistic expectations and clearly communicate these to students; and intervene early, which requires timely identification of at-risk students who would benefit from the different types and tiers of support. Finally, interventions should be evidence based and fit the needs of the identified groups of students. The authors argue that adopting the core principles of the 4T-CABS model will enable medical schools to maximize academic engagement and performance for all students.

  2. Sustainable in-well vapor stripping: A design, analytical model, and pilot study for groundwater remediation

    Science.gov (United States)

    Sutton, Patrick T.; Ginn, Timothy R.

    2014-12-01

    A sustainable in-well vapor stripping system is designed as a cost-effective alternative for remediation of shallow chlorinated solvent groundwater plumes. A solar-powered air compressor is used to inject air bubbles into a monitoring well to strip volatile organic compounds from a liquid to vapor phase while simultaneously inducing groundwater circulation around the well screen. An analytical model of the remediation process is developed to estimate contaminant mass flow and removal rates. The model was calibrated based on a one-day pilot study conducted in an existing monitoring well at a former dry cleaning site. According to the model, induced groundwater circulation at the study site increased the contaminant mass flow rate into the well by approximately two orders of magnitude relative to ambient conditions. Modeled estimates for 5 h of pulsed air injection per day at the pilot study site indicated that the average effluent concentrations of dissolved tetrachloroethylene and trichloroethylene can be reduced by over 90% relative to the ambient concentrations. The results indicate that the system could be used cost-effectively as either a single- or multi-well point technology to substantially reduce the mass of dissolved chlorinated solvents in groundwater.

  3. Numerical modelling of multiphase liquid-vapor-gas flows with interfaces and cavitation

    Science.gov (United States)

    Pelanti, Marica

    2017-11-01

    We are interested in the simulation of multiphase flows where the dynamical appearance of vapor cavities and evaporation fronts in a liquid is coupled to the dynamics of a third non-condensable gaseous phase. We describe these flows by a single-velocity three-phase compressible flow model composed of the phasic mass and total energy equations, the volume fraction equations, and the mixture momentum equation. The model includes stiff mechanical and thermal relaxation source terms for all the phases, and chemical relaxation terms to describe mass transfer between the liquid and vapor phases of the species that may undergo transition. The flow equations are solved by a mixture-energy-consistent finite volume wave propagation scheme, combined with simple and robust procedures for the treatment of the stiff relaxation terms. An analytical study of the characteristic wave speeds of the hierarchy of relaxed models associated to the parent model system is also presented. We show several numerical experiments, including two-dimensional simulations of underwater explosive phenomena where highly pressurized gases trigger cavitation processes close to a rigid surface or to a free surface. This work was supported by the French Government Grant DGA N. 2012.60.0011.00.470.75.01, and partially by the Norwegian Grant RCN N. 234126/E30.

  4. Theory of a spherical electrostatic probe in a continuum plasma: Analytical models

    International Nuclear Information System (INIS)

    Brailsford, A.D.

    1977-01-01

    A simple physical model of the charge distribution surrounding a biased spherical probe in a quiescent plasma, suggested by the theory of Su and Lam, is used to rederive the probe current-voltage characteristic. The result is compared with that of a slightly different version due to Kiel and with the exact numerical results of Baum and Chapkis. It is shown that if the ratio of the probe radius to the Debye length of the plasma is greater than or of the order of unity, the model calculation is in excellent agreement with the exact results when the dimensionless probe voltage phi/sup asterisk//sub p/,=vertical-barephi/sub p//kTvertical-bar in standard notation, is greater than 10, for both thick and thin sheaths. The comparison also provides an assessment of the importance of various additional validity criteria encountered in analytical treatments of the problem

  5. Discrete-continuum multiscale model for transport, biomass development and solid restructuring in porous media

    Science.gov (United States)

    Ray, Nadja; Rupp, Andreas; Prechtel, Alexander

    2017-09-01

    Upscaling transport in porous media including both biomass development and simultaneous structural changes in the solid matrix is extremely challenging. This is because both affect the medium's porosity as well as mass transport parameters and flow paths. We address this challenge by means of a multiscale model. At the pore scale, the local discontinuous Galerkin (LDG) method is used to solve differential equations describing particularly the bacteria's and the nutrient's development. Likewise, a sticky agent tightening together solid or bio cells is considered. This is combined with a cellular automaton method (CAM) capturing structural changes of the underlying computational domain stemming from biomass development and solid restructuring. Findings from standard homogenization theory are applied to determine the medium's characteristic time- and space-dependent properties. Investigating these results enhances our understanding of the strong interplay between a medium's functional properties and its geometric structure. Finally, integrating such properties as model parameters into models defined on a larger scale enables reflecting the impact of pore scale processes on the larger scale.

  6. Continuum Kinetic Plasma Modeling Using a Conservative 4th-Order Method with AMR

    Science.gov (United States)

    Vogman, Genia; Colella, Phillip

    2012-10-01

    When the number of particles in a Debye sphere is large, a plasma can be accurately represented by a distribution function, which can be treated as a continuous incompressible fluid in phase space. In the most general case the evolution of such a distribution function is described by the 6D Boltzmann-Maxwell partial differential equation system. To address the challenges associated with solving a 6D hyperbolic governing equation, a simpler 3D Vlasov-Poisson system is considered. A 4th-order accurate Vlasov-Poisson model has been developed in one spatial and two velocity dimensions. The governing equation is cast in conservation law form and is solved with a finite volume representation. Adaptive mesh refinement (AMR) is used to allow for efficient use of computational resources while maintaining desired levels of resolution. The model employs a flux limiter to remedy non-physical effects such as numerical dispersion. The model is tested on the two-stream, beam-plasma, and Dory-Guest-Harris instabilities. All results are compared with linear theory.

  7. A nonlocal continuum model for the biaxial buckling analysis of composite nanoplates with shape memory alloy nanowires

    Science.gov (United States)

    Farajpour, M. R.; Shahidi, A. R.; Farajpour, A.

    2018-03-01

    In this study, the buckling behavior of a three-layered composite nanoplate reinforced with shape memory alloy (SMA) nanowires is examined. Whereas the upper and lower layers are reinforced with typical nanowires, SMA nanoscale wires are used to strengthen the middle layer of the system. The composite nanoplate is assumed to be under the action of biaxial compressive loading. A scale-dependent mathematical model is presented with the consideration of size effects within the context of the Eringen’s nonlocal continuum mechanics. Using the one-dimensional Brinson’s theory and the Kirchhoff theory of plates, the governing partial differential equations of SMA nanowire-reinforced hybrid nanoplates are derived. Both lateral and longitudinal deflections are taken into consideration in the theoretical formulation and method of solution. In order to reduce the governing differential equations to their corresponding algebraic equations, a discretization approach based on the differential quadrature method is employed. The critical buckling loads of the hybrid nanosystem with various boundary conditions are obtained with the use of a standard eigenvalue solver. It is found that the stability response of SMA composite nanoplates is strongly sensitive to the small scale effect.

  8. Evaluating Global Aerosol Models and Aerosol and Water Vapor Properties Near Clouds

    Energy Technology Data Exchange (ETDEWEB)

    Richard A. Ferrare; David D. Turner

    2011-09-01

    Project goals: (1) Use the routine surface and airborne measurements at the ARM SGP site, and the routine surface measurements at the NSA site, to continue our evaluations of model aerosol simulations; (2) Determine the degree to which the Raman lidar measurements of water vapor and aerosol scattering and extinction can be used to remotely characterize the aerosol humidification factor; (3) Use the high temporal resolution CARL data to examine how aerosol properties vary near clouds; and (4) Use the high temporal resolution CARL and Atmospheric Emitted Radiance Interferometer (AERI) data to quantify entrainment in optically thin continental cumulus clouds.

  9. Analysis and Modeling of Vapor Recompressive Distillation Using ASPEN-HYSYS

    Directory of Open Access Journals (Sweden)

    Cinthujaa C. Sivanantha

    2011-10-01

    Full Text Available HYSYS process modeling software was used to analyze the effect of reflux ratio and number of trays on the purity of ethylene in a vapor recompression distillation column and also in an ordinary distillation column. Analysis of data showed that with increased pressure a higher reflux ratio is needed to obtain a purity of 99.9{\\%} for both towers. In addition number of trays was varied to see its effect on purity. Analysis proved that purity increases with number of trays.

  10. Numerical modeling of water-vapor transport during pre-storm and COHMEX

    Science.gov (United States)

    Djuric, Dusan

    1986-01-01

    Initial conditions are designed for numerical simulation of mesocale processes in the atmosphere using the Limited Area Mesoscale Prediction System (LAMPS) model. These initial conditions represent an idealized baroclinic wave in which the transport of water vapor can be simulated. The constructed atmosphere has two homogeneous air masses, polar front, polar jet stream and a stratosphere. All these simulate the basic structure of the earth's atmosphere. The hydrostatic and geostrophic balances make it possible to evaluate mutually consistent fields of wind and of the height of isobaric surfaces.

  11. Experimental simulation and numerical modeling of vapor shield formation and divertor material erosion for ITER typical plasma disruptions

    International Nuclear Information System (INIS)

    Wuerz, H.; Arkhipov, N.I.; Bakhtin, V.P.; Konkashbaev, I.; Landman, I.; Safronov, V.M.; Toporkov, D.A.; Zhitlukhin, A.M.

    1995-01-01

    The high divertor heat load during a tokamak plasma disruption results in sudden evaporation of a thin layer of divertor plate material, which acts as vapor shield and protects the target from further excessive evaporation. Formation and effectiveness of the vapor shield are theoretically modeled and are experimentally analyzed at the 2MK-200 facility under conditions simulating the thermal quench phase of ITER tokamak plasma disruptions. ((orig.))

  12. Continuum model of non-equilibrium solvation and solvent effect on ultra-fast processes

    International Nuclear Information System (INIS)

    Li Xiangyuan; Fu Kexiang; Zhu Quan

    2006-01-01

    In the past 50 years, non-equilibrium solvation theory for ultra-fast processes such as electron transfer and light absorption/emission has attracted particular interest. A great deal of research efforts was made in this area and various models which give reasonable qualitative descriptions for such as solvent reorganization energy in electron transfer and spectral shift in solution, were developed within the framework of continuous medium theory. In a series of publications by the authors, we clarified that the expression of the non-equilibrium electrostatic free energy that is at the dominant position of non-equilibrium solvation and serves as the basis of various models, however, was incorrectly formulated. In this work, the authors argue that reversible charging work integration was inappropriately applied in the past to an irreversible path linking the equilibrium or the non-equilibrium state. Because the step from the equilibrium state to the nonequilibrium state is factually thermodynamically irreversible, the conventional expression for non-equilibrium free energy that was deduced in different ways is unreasonable. Here the authors derive the non-equilibrium free energy to a quite different form according to Jackson integral formula. Such a difference throws doubts to the models including the famous Marcus two-sphere model for solvent reorganization energy of electron transfer and the Lippert-Mataga equation for spectral shift. By introducing the concept of 'spring energy' arising from medium polarizations, the energy constitution of the non-equilibrium state is highlighted. For a solute-solvent system, the authors separate the total electrostatic energy into different components: the self-energies of solute charge and polarized charge, the interaction energy between them and the 'spring energy' of the solvent polarization. With detailed reasoning and derivation, our formula for non-equilibrium free energy can be reached through different ways. Based on the

  13. Analysis of Blood Flow Through a Viscoelastic Artery using the Cosserat Continuum with the Large-Amplitude Oscillatory Shear Deformation Model

    DEFF Research Database (Denmark)

    Sedaghatizadeh, N.; Atefi, G.; Fardad, A. A.

    2011-01-01

    In this investigation, semiempirical and numerical studies of blood flow in a viscoelastic artery were performed using the Cosserat continuum model. The large-amplitude oscillatory shear deformation model was used to quantify the nonlinear viscoelastic response of blood flow. The finite differenc...... method was used to solve the governing equations, and the particle swarm optimization algorithm was utilized to identify the non-Newtonian coefficients (kυ and γυ). The numerical results agreed well with previous experimental results....

  14. Simulation and modeling of turbulent non isothermal vapor-droplet dispersed flow

    International Nuclear Information System (INIS)

    Baalbaki, Daoud

    2011-01-01

    One of the reference accident that may occur in PWR (Pressurized Water Reactor) is LOCA (Loss of Coolant Accident). The LOCA is studied to design some emergency systems implemented in the basic nuclear installations. The LOCA corresponds to the break of a pipe in the primary loop. This accident is associated with a loss of pressure which leads to the vaporization of the water in the reactor core and then to the rise of the temperature of the assemblies. In this study, we focus on the area of vapor-droplet flow, where the cooling effectiveness of such a mixture is a major concern. The droplets act as heat sinks for the vapor and control the vapor temperature profile which, in turn, determines the wall heat transfer rate. Our general objective is to ameliorate the modeling of the vapor-droplet flow (i.e. at CFD scale). Particularly the estimation of the radial distribution of the droplets. The volume fraction distribution of the two phases depends on the size and dispersion of the droplets in the flow. The size of the droplets is controlled by the rupture and coalescence mechanisms and the interfacial mass transfer (evaporation/condensation). The distribution of the droplets is controlled by the transfer of momentum between the two phases. Our study focuses particularly on the latter point. We are restricted to flows where the liquid water flows under the form of non-deformable spherical droplets that do not interact with each other. Both phases are treated by a two-fluid approach Euler-Euler. In chapter 2, a description of two-phase flow model is presented, using separate mass, momentum, and energy equations for the two phases. These separate balance equations are obtained in an averaging process starting from the local instantaneous conservation equations of the individual phases. During the averaging process, important information on local flow processes are lost and, consequently, additional correlations are needed in order to close the system of equations. The

  15. Smoothed particle hydrodynamics modelling in continuum mechanics: fluid-structure interaction

    Directory of Open Access Journals (Sweden)

    Groenenboom P. H. L.

    2009-06-01

    Full Text Available Within this study, the implementation of the smoothed particle hydrodynamics (SPH method solving the complex problem of interaction between a quasi-incompressible fluid involving a free surface and an elastic structure is outlined. A brief description of the SPH model for both the quasi-incompressible fluid and the isotropic elastic solid is presented. The interaction between the fluid and the elastic structure is realised through the contact algorithm. The results of numerical computations are confronted with the experimental as well as computational data published in the literature.

  16. Continuum modeling of ion-beam eroded surfaces under normal incidence: Impact of stochastic fluctuations

    International Nuclear Information System (INIS)

    Dreimann, Karsten; Linz, Stefan J.

    2010-01-01

    Graphical abstract: Deterministic surface pattern (left) and its stochastic counterpart (right) arising in a stochastic damped Kuramoto-Sivashinsky equation that serves as a model equation for ion-beam eroded surfaces and is systematically investigated. - Abstract: Using a recently proposed field equation for the surface evolution of ion-beam eroded semiconductor target materials under normal incidence, we systematically explore the impact of additive stochastic fluctuations that are permanently present during the erosion process. Specifically, we investigate the dependence of the surface roughness, the underlying pattern forming properties and the bifurcation behavior on the strength of the fluctuations.

  17. Mesoscale models for stacking faults, deformation twins and martensitic transformations: Linking atomistics to continuum

    Science.gov (United States)

    Kibey, Sandeep A.

    We present a hierarchical approach that spans multiple length scales to describe defect formation---in particular, formation of stacking faults (SFs) and deformation twins---in fcc crystals. We link the energy pathways (calculated here via ab initio density functional theory, DFT) associated with formation of stacking faults and twins to corresponding heterogeneous defect nucleation models (described through mesoscale dislocation mechanics). Through the generalized Peieirls-Nabarro model, we first correlate the width of intrinsic SFs in fcc alloy systems to their nucleation pathways called generalized stacking fault energies (GSFE). We then establish a qualitative dependence of twinning tendency in fee metals and alloys---specifically, in pure Cu and dilute Cu-xAl (x= 5.0 and 8.3 at.%)---on their twin-energy pathways called the generalized planar fault energies (GPFE). We also link the twinning behavior of Cu-Al alloys to their electronic structure by determining the effect of solute Al on the valence charge density redistribution at the SF through ab initio DFT. Further, while several efforts have been undertaken to incorporate twinning for predicting stress-strain response of fcc materials, a fundamental law for critical twinning stress has not yet emerged. We resolve this long-standing issue by linking quantitatively the twin-energy pathways (GPFE) obtained via ab initio DFT to heterogeneous, dislocation-based twin nucleation models. We establish an analytical expression that quantitatively predicts the critical twinning stress in fcc metals in agreement with experiments without requiring any empiricism at any length scale. Our theory connects twinning stress to twin-energy pathways and predicts a monotonic relation between stress and unstable twin stacking fault energy revealing the physics of twinning. We further demonstrate that the theory holds for fcc alloys as well. Our theory inherently accounts for directional nature of twinning which available

  18. Transform methods for precision continuum and control models of flexible space structures

    Science.gov (United States)

    Lupi, Victor D.; Turner, James D.; Chun, Hon M.

    1991-01-01

    An open loop optimal control algorithm is developed for general flexible structures, based on Laplace transform methods. A distributed parameter model of the structure is first presented, followed by a derivation of the optimal control algorithm. The control inputs are expressed in terms of their Fourier series expansions, so that a numerical solution can be easily obtained. The algorithm deals directly with the transcendental transfer functions from control inputs to outputs of interest, and structural deformation penalties, as well as penalties on control effort, are included in the formulation. The algorithm is applied to several structures of increasing complexity to show its generality.

  19. Atomistic simulation and continuum modeling of graphene nanoribbons under uniaxial tension

    International Nuclear Information System (INIS)

    Lu, Qiang; Gao, Wei; Huang, Rui

    2011-01-01

    Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed within a theoretical model of thermodynamics, which enables determination of the bulk strain energy density, the edge energy density and the hydrogen adsorption energy density as nonlinear functions of the applied strain based on static molecular mechanics simulations. These functions can be used to describe mechanical behavior of graphene nanoribbons from the initial linear elasticity to fracture. It is found that the initial Young's modulus of a graphene nanoribbon depends on the ribbon width and the edge chirality. Furthermore, it is found that the nominal strain to fracture is considerably lower for graphene nanoribbons with armchair edges than for ribbons with zigzag edges. Molecular dynamics simulations reveal two distinct fracture nucleation mechanisms: homogeneous nucleation for the zigzag-edged graphene nanoribbons and edge-controlled heterogeneous nucleation for the armchair-edged ribbons. The modeling and simulations in this study highlight the atomistic mechanisms for the nonlinear mechanical behavior of graphene nanoribbons with the edge effects, which is potentially important for developing integrated graphene-based devices

  20. 3D Fluid-Structure Interaction Simulation of Aortic Valves Using a Unified Continuum ALE FEM Model

    Directory of Open Access Journals (Sweden)

    Jeannette H. Spühler

    2018-04-01

    Full Text Available Due to advances in medical imaging, computational fluid dynamics algorithms and high performance computing, computer simulation is developing into an important tool for understanding the relationship between cardiovascular diseases and intraventricular blood flow. The field of cardiac flow simulation is challenging and highly interdisciplinary. We apply a computational framework for automated solutions of partial differential equations using Finite Element Methods where any mathematical description directly can be translated to code. This allows us to develop a cardiac model where specific properties of the heart such as fluid-structure interaction of the aortic valve can be added in a modular way without extensive efforts. In previous work, we simulated the blood flow in the left ventricle of the heart. In this paper, we extend this model by placing prototypes of both a native and a mechanical aortic valve in the outflow region of the left ventricle. Numerical simulation of the blood flow in the vicinity of the valve offers the possibility to improve the treatment of aortic valve diseases as aortic stenosis (narrowing of the valve opening or regurgitation (leaking and to optimize the design of prosthetic heart valves in a controlled and specific way. The fluid-structure interaction and contact problem are formulated in a unified continuum model using the conservation laws for mass and momentum and a phase function. The discretization is based on an Arbitrary Lagrangian-Eulerian space-time finite element method with streamline diffusion stabilization, and it is implemented in the open source software Unicorn which shows near optimal scaling up to thousands of cores. Computational results are presented to demonstrate the capability of our framework.

  1. 3D Fluid-Structure Interaction Simulation of Aortic Valves Using a Unified Continuum ALE FEM Model.

    Science.gov (United States)

    Spühler, Jeannette H; Jansson, Johan; Jansson, Niclas; Hoffman, Johan

    2018-01-01

    Due to advances in medical imaging, computational fluid dynamics algorithms and high performance computing, computer simulation is developing into an important tool for understanding the relationship between cardiovascular diseases and intraventricular blood flow. The field of cardiac flow simulation is challenging and highly interdisciplinary. We apply a computational framework for automated solutions of partial differential equations using Finite Element Methods where any mathematical description directly can be translated to code. This allows us to develop a cardiac model where specific properties of the heart such as fluid-structure interaction of the aortic valve can be added in a modular way without extensive efforts. In previous work, we simulated the blood flow in the left ventricle of the heart. In this paper, we extend this model by placing prototypes of both a native and a mechanical aortic valve in the outflow region of the left ventricle. Numerical simulation of the blood flow in the vicinity of the valve offers the possibility to improve the treatment of aortic valve diseases as aortic stenosis (narrowing of the valve opening) or regurgitation (leaking) and to optimize the design of prosthetic heart valves in a controlled and specific way. The fluid-structure interaction and contact problem are formulated in a unified continuum model using the conservation laws for mass and momentum and a phase function. The discretization is based on an Arbitrary Lagrangian-Eulerian space-time finite element method with streamline diffusion stabilization, and it is implemented in the open source software Unicorn which shows near optimal scaling up to thousands of cores. Computational results are presented to demonstrate the capability of our framework.

  2. A non-equilibrium model for soil heating and moisture transport during extreme surface heating: The soil (heat-moisture-vapor) HMV-Model Version

    Science.gov (United States)

    William Massman

    2015-01-01

    Increased use of prescribed fire by land managers and the increasing likelihood of wildfires due to climate change require an improved modeling capability of extreme heating of soils during fires. This issue is addressed here by developing and testing the soil (heat-moisture-vapor) HMVmodel, a 1-D (one-dimensional) non-equilibrium (liquid- vapor phase change)...

  3. How Models Simulate the Radiative Effect in the Transition Zone of the Aerosol-Cloud Continuum

    Science.gov (United States)

    Calbo Angrill, J.; González, J. A.; Long, C. N.; McComiskey, A. C.

    2017-12-01

    Several studies have pointed towards dealing with clouds and aerosols as two manifestations of what is essentially the same physical phenomenon: a suspension of tiny particles in the air. Although the two extreme cases (i.e., pure aerosol and well-defined cloud) are easily distinguished, and obviously produce different radiative effects, there are many situations in the transition (or "twilight") zone. In a recent paper [Calbó et al., Atmos. Res. 2017, j.atmosres.2017.06.010], the authors of the current communication estimated that about 10% of time there might be a suspension of particles in the air that is difficult to distinguish as either cloud or aerosol. Radiative transfer models, however, simulate the effect of clouds and aerosols with different modules, routines, or parameterizations. In this study, we apply a sensitivity analysis approach to assess the ability of two radiative transfer models (SBDART and RRTM) in simulating the radiative effect of a suspension of particles with characteristics in the boundary between cloud and aerosol. We simulate this kind of suspension either in "cloud mode" or in "aerosol mode" and setting different values of optical depth, droplet size, water path, aerosol type, cloud height, etc. Irradiances both for solar and infrared bands are studied, both at ground level and at the top of the atmosphere, and all analyses are repeated for different solar zenith angles. We obtain that (a) water clouds and ice clouds have similar radiative effects if they have the same optical depth; (b) the spread of effects regarding different aerosol type/aerosol characteristics is remarkable; (c) radiative effects of an aerosol layer and of a cloud layer are different, even if they have similar optical depth; (d) for a given effect on the diffuse component, the effect on the direct component is usually greater (more extinction of direct beam) by aerosols than by clouds; (e) radiative transfer models are somewhat limited when simulating the

  4. Water injection into vapor- and liquid-dominated reservoirs: Modeling of heat transfer and mass transport

    Energy Technology Data Exchange (ETDEWEB)

    Pruess, K.; Oldenburg, C.; Moridis, G.; Finsterle, S. [Lawrence Berkeley National Lab., CA (United States)

    1997-12-31

    This paper summarizes recent advances in methods for simulating water and tracer injection, and presents illustrative applications to liquid- and vapor-dominated geothermal reservoirs. High-resolution simulations of water injection into heterogeneous, vertical fractures in superheated vapor zones were performed. Injected water was found to move in dendritic patterns, and to experience stronger lateral flow effects than predicted from homogeneous medium models. Higher-order differencing methods were applied to modeling water and tracer injection into liquid-dominated systems. Conventional upstream weighting techniques were shown to be adequate for predicting the migration of thermal fronts, while higher-order methods give far better accuracy for tracer transport. A new fluid property module for the TOUGH2 simulator is described which allows a more accurate description of geofluids, and includes mineral dissolution and precipitation effects with associated porosity and permeability change. Comparisons between numerical simulation predictions and data for laboratory and field injection experiments are summarized. Enhanced simulation capabilities include a new linear solver package for TOUGH2, and inverse modeling techniques for automatic history matching and optimization.

  5. Multiphase flow modeling of molten material-vapor-liquid mixtures in thermal nonequilibrium

    International Nuclear Information System (INIS)

    Park, Ik Kyu; Park, Goon Cherl; Bang, Kwang Hyun

    2000-01-01

    This paper presents a numerical model of multiphase flow of the mixtures of molten material-liquid-vapor, particularly in thermal nonequilibrium. It is a two-dimensional, transient, three-fluid model in Eulerian coordinates. The equations are solved numerically using the finite difference method that implicitly couples the rates of phase changes, momentum, and energy exchange to determine the pressure, density, and velocity fields. To examine the model's ability to predict an experimental data, calculations have been performed for tests of pouring hot particles and molten material into a water pool. The predictions show good agreement with the experimental data. It appears, however, that the interfacial heat transfer and breakup of molten material need improved models that can be applied to such high temperature, high pressure, multiphase flow conditions

  6. Continuum topology optimization considering uncertainties in load locations based on the cloud model

    Science.gov (United States)

    Liu, Jie; Wen, Guilin

    2018-06-01

    Few researchers have paid attention to designing structures in consideration of uncertainties in the loading locations, which may significantly influence the structural performance. In this work, cloud models are employed to depict the uncertainties in the loading locations. A robust algorithm is developed in the context of minimizing the expectation of the structural compliance, while conforming to a material volume constraint. To guarantee optimal solutions, sufficient cloud drops are used, which in turn leads to low efficiency. An innovative strategy is then implemented to enormously improve the computational efficiency. A modified soft-kill bi-directional evolutionary structural optimization method using derived sensitivity numbers is used to output the robust novel configurations. Several numerical examples are presented to demonstrate the effectiveness and efficiency of the proposed algorithm.

  7. Bosonization of the two-dimensional t-J model in the continuum limit

    International Nuclear Information System (INIS)

    Schmeltzer, D.; Bishop, A.R.

    1996-01-01

    The t-J model in two dimensions is bosonized using a set of N, coupled two-dimensional Fermi-surface patches. Ignoring tunneling between the patches, the coherent tunneling of holes and the superfluid phase are suppressed. Within this scheme the system remains in the normal phase when temperature T→0. The main feature of this construction is the absence of screening of the dissipative transversal gauge field generated by the spinons. This dissipative gauge field is responsible for the non-Fermi-liquid behavior, which is manifested in the free energy and single-particle Green function. The deviation from Fermi-liquid behavior is due to the U(1) gauge field, and at long distances a new exponent due to the holes is identified. Experimental consequences are discussed. copyright 1996 The American Physical Society

  8. DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY

    Energy Technology Data Exchange (ETDEWEB)

    Moses Bogere

    2011-08-31

    The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.

  9. Phase-field model of vapor-liquid-solid nanowire growth

    Science.gov (United States)

    Wang, Nan; Upmanyu, Moneesh; Karma, Alain

    2018-03-01

    We present a multiphase-field model to describe quantitatively nanowire growth by the vapor-liquid-solid (VLS) process. The free-energy functional of this model depends on three nonconserved order parameters that distinguish the vapor, liquid, and solid phases and describe the energetic properties of various interfaces, including arbitrary forms of anisotropic γ plots for the solid-vapor and solid-liquid interfaces. The evolution equations for those order parameters describe basic kinetic processes including the rapid (quasi-instantaneous) equilibration of the liquid catalyst to a droplet shape with constant mean curvature, the slow incorporation of growth atoms at the droplet surface, and crystallization within the droplet. The standard constraint that the sum of the phase fields equals unity and the conservation of the number of catalyst atoms, which relates the catalyst volume to the concentration of growth atoms inside the droplet, are handled via separate Lagrange multipliers. An analysis of the model is presented that rigorously maps the phase-field equations to a desired set of sharp-interface equations for the evolution of the phase boundaries under the constraint of force balance at three-phase junctions (triple points) given by the Young-Herring relation that includes torque term related to the anisotropy of the solid-liquid and solid-vapor interface excess free energies. Numerical examples of growth in two dimensions are presented for the simplest case of vanishing crystalline anisotropy and the more realistic case of a solid-liquid γ plot with cusped minima corresponding to two sets of (10 ) and (11 ) facets. The simulations reproduce many of the salient features of nanowire growth observed experimentally, including growth normal to the substrate with tapering of the side walls, transitions between different growth orientations, and crawling growth along the substrate. They also reproduce different observed relationships between the nanowire growth

  10. Modeling of the Enceladus water vapor jets for interpreting UVIS star and solar occultation observations

    Science.gov (United States)

    Portyankina, Ganna; Esposito, Larry W.; Aye, Klaus-Michael; Hansen, Candice J.

    2015-11-01

    One of the most spectacular discoveries of the Cassini mission is jets emitting from the southern pole of Saturn’s moon Enceladus. The composition of the jets is water vapor and salty ice grains with traces of organic compounds. Jets, merging into a wide plume at a distance, are observed by multiple instruments on Cassini. Recent observations of the visible dust plume by the Cassini Imaging Science Subsystem (ISS) identified as many as 98 jet sources located along “tiger stripes” [Porco et al. 2014]. There is a recent controversy on the question if some of these jets are “optical illusion” caused by geometrical overlap of continuous source eruptions along the “tiger stripes” in the field of view of ISS [Spitale et al. 2015]. The Cassini’s Ultraviolet Imaging Spectrograph (UVIS) observed occultations of several stars and the Sun by the water vapor plume of Enceladus. During the solar occultation separate collimated gas jets were detected inside the background plume [Hansen et al., 2006 and 2011]. These observations directly provide data about water vapor column densities along the line of sight of the UVIS instrument and could help distinguish between the presence of only localized or also continuous sources. We use Monte Carlo simulations and Direct Simulation Monte Carlo (DSMC) to model the plume of Enceladus with multiple (or continuous) jet sources. The models account for molecular collisions, gravitational and Coriolis forces. The models result in the 3-D distribution of water vapor density and surface deposition patterns. Comparison between the simulation results and column densities derived from UVIS observations provide constraints on the physical characteristics of the plume and jets. The specific geometry of the UVIS observations helps to estimate the production rates and velocity distribution of the water molecules emitted by the individual jets.Hansen, C. J. et al., Science 311:1422-1425 (2006); Hansen, C. J. et al, GRL 38:L11202 (2011

  11. Solutions Stability of Initial Boundary Problem, Modeling of Dynamics of Some Discrete Continuum Mechanical System

    Directory of Open Access Journals (Sweden)

    D. A. Eliseev

    2015-01-01

    Full Text Available The solution stability of an initial boundary problem for a linear hybrid system of differential equations, which models the rotation of a rigid body with two elastic rods located in the same plane is studied in the paper. To an axis passing through the mass center of the rigid body perpendicularly to the rods location plane is applied the stabilizing moment proportional to the angle of the system rotation, derivative of the angle, integral of the angle. The external moment provides a feedback. A method of studying the behavior of solutions of the initial boundary problem is proposed. This method allows to exclude from the hybrid system of differential equations partial differential equations, which describe the dynamics of distributed elements of a mechanical system. It allows us to build one equation for an angle of the system rotation. Its characteristic equation defines the stability of solutions of all the system. In the space of feedback-coefficients the areas that provide the asymptotic stability of solutions of the initial boundary problem are built up.

  12. Short intergranular cracks in the piecewise anisotropic continuum model of the microstructure

    International Nuclear Information System (INIS)

    Cizelj, L.; Kovse, I.

    2001-01-01

    Computational algorithms aiming at modeling and visualization of the initiation and growth of intergranular stress corrosion cracks (e.g., in the steam generator tubes) on the grain-size scale have already been proposed [6]. The main focus of the paper is given to the influence of randomly oriented neighboring grains on the microscopic stress fields at crack tips. The incompatibility strains, which develop along the boundaries of randomly oriented anisotropic grains, are shown to influence the local stress fields at crack tips significantly. Special attention has been paid to the implementation and comparison of different numerical methods estimating the local stress fields at crack tips, aiming at optimizing the computational time and the numerical accuracy of the results. The limited number of calculations indicate that the anisotropic arrangement of grains with local incompatibility strains causes on average about 10% (plane strain) and 26% (plane stress) higher J-integral values at the crack tips than expected from the calculations in the isotropic case.(author)

  13. Modeling film uniformity and symmetry in ionized metal physical vapor deposition with cylindrical targets

    International Nuclear Information System (INIS)

    Lu Junqing; Yang Lin; Yoon, Jae Hong; Cho, Tong Yul; Tao Guoqing

    2008-01-01

    Severe asymmetry of the metal deposits on the trench sidewalls occurs near the wafer edge during low pressure ionized metal physical vapor deposition of Cu seed layer for microprocessor interconnects. To investigate this process and mitigate the asymmetry, an analytical view factor model based on the analogy between metal sputtering and diffuse thermal radiation was constructed to investigate deposition uniformity and symmetry for cylindrical target sputtering in low pressure (below 0.1 Pa) ionized Cu physical vapor deposition. The model predictions indicate that as the distance from the cylindrical target to wafer increases, the metal film thickness becomes more uniform across the wafer and the asymmetry of the metal deposits at the wafer edge increases significantly. These trends are similar to those for planar targets. To minimize the asymmetry, the height of the cylindrical target should be kept at a minimum. For cylindrical targets, the outward-facing sidewall of the trench could receive more direct Cu fluxes than the inward-facing one when the target to wafer distance is short. The predictions also indicate that increasing the diameter of the cylindrical target could significantly reduce the asymmetry in metal deposits at the wafer edge and make the film thickness more uniform across the wafer

  14. System Model of Heat and Mass Transfer Process for Mobile Solvent Vapor Phase Drying Equipment

    Directory of Open Access Journals (Sweden)

    Shiwei Zhang

    2014-01-01

    Full Text Available The solvent vapor phase drying process is one of the most important processes during the production and maintenance for large oil-immersed power transformer. In this paper, the working principle, system composition, and technological process of mobile solvent vapor phase drying (MVPD equipment for transformer are introduced in detail. On the basis of necessary simplification and assumption for MVPD equipment and process, a heat and mass transfer mathematical model including 40 mathematical equations is established, which represents completely thermodynamics laws of phase change and transport process of solvent, water, and air in MVPD technological processes and describes in detail the quantitative relationship among important physical quantities such as temperature, pressure, and flux in key equipment units and process. Taking a practical field drying process of 500 KV/750 MVA power transformer as an example, the simulation calculation of a complete technological process is carried out by programming with MATLAB software and some relation curves of key process parameters changing with time are obtained such as body temperature, tank pressure, and water yield. The change trend of theoretical simulation results is very consistent with the actual production record data which verifies the correctness of mathematical model established.

  15. A computational model of a PEM fuel cell with finite vapor absorption rate

    Energy Technology Data Exchange (ETDEWEB)

    Vorobev, A.; Zikanov, O.; Shamim, T. [Department of Mechanical Engineering, University of Michigan-Dearborn, 48128-1491 Dearborn, MI (United States)

    2007-03-30

    The paper presents a new computational model of non-steady operation of a PEM fuel cell. The model is based on the macroscopic hydrodynamic approach and assumptions of low humidity operation and one-dimensionality of transport processes. Its novelty and advantage in comparison with similar existing models is that it takes into account the finite-time equilibration between vapor and membrane-phase liquid water within the catalyst layers. The phenomenon is described using an additional parameter with the physical meaning of the typical reciprocal time of the equilibration. A computational parametric study is conducted to identify the effect of the finite-time equilibration on steady-state and transient operation of a PEM fuel cell. (author)

  16. Modeling of the vapor cycle of Laguna Verde with the PEPSE code to conditions of thermal power licensed at present (2027 MWt)

    International Nuclear Information System (INIS)

    Castaneda G, M. A.; Maya G, F.; Medel C, J. E.; Cardenas J, J. B.; Cruz B, H. J.; Mercado V, J. J.

    2011-11-01

    By means of the use of the performance evaluation of power system efficiencies (PEPSE) code was modeled the vapor cycle of the nuclear power station of Laguna Verde to reproduce the nuclear plant behavior to conditions of thermal power, licensed at present (2027 MWt); with the purpose of having a base line before the implementation of the project of extended power increase. The model of the gauged vapor cycle to reproduce the nuclear plant conditions makes use of the PEPSE model, design case of the vapor cycle of nuclear power station of Laguna Verde, which has as main components of the model the great equipment of the vapor cycle of Laguna Verde. The design case model makes use of information about the design requirements of each equipment for theoretically calculating the electric power of exit, besides thermodynamic conditions of the vapor cycle in different points. Starting from the design model and making use of data of the vapor cycle measured in the nuclear plant; the adjustment factors were calculated for the different equipment s of the vapor cycle, to reproduce with the PEPSE model the real vapor cycle of Laguna Verde. Once characterized the model of the vapor cycle of Laguna Verde, we can realize different sensibility studies to determine the effects macros to the vapor cycle by the variation of certain key parameters. (Author)

  17. Effect of tropospheric models on derived precipitable water vapor over Southeast Asia

    Science.gov (United States)

    Rahimi, Zhoobin; Mohd Shafri, Helmi Zulhaidi; Othman, Faridah; Norman, Masayu

    2017-05-01

    An interesting subject in the field of GPS technology is estimating variation of precipitable water vapor (PWV). This estimation can be used as a data source to assess and monitor rapid changes in meteorological conditions. So far, numerous GPS stations are distributed across the world and the number of GPS networks is increasing. Despite these developments, a challenging aspect of estimating PWV through GPS networks is the need of tropospheric parameters such as temperature, pressure, and relative humidity (Liu et al., 2015). To estimate the tropospheric parameters, global pressure temperature (GPT) model developed by Boehm et al. (2007) is widely used in geodetic analysis for GPS observations. To improve the accuracy, Lagler et al. (2013) introduced GPT2 model by adding annual and semi-annual variation effects to GPT model. Furthermore, Boehm et al. (2015) proposed the GPT2 wet (GPT2w) model which uses water vapor pressure to improve the calculations. The global accuracy of GPT2 and GPT2w models has been evaluated by previous researches (Fund et al., 2011; Munekane and Boehm, 2010); however, investigations to assess the accuracy of global tropospheric models in tropical regions such as Southeast Asia is not sufficient. This study tests and examines the accuracy of GPT2w as one of the most recent versions of tropospheric models (Boehm et al., 2015). We developed a new regional model called Malaysian Pressure Temperature (MPT) model, and compared this model with GPT2w model. The compared results at one international GNSS service (IGS) station located in the south of Peninsula Malaysia shows that MPT model has a better performance than GPT2w model to produce PWV during monsoon season. According to the results, MPT has improved the accuracy of estimated pressure and temperature by 30% and 10%, respectively, in comparison with GPT2w model. These results indicate that MPT model can be a good alternative tool in the absence of meteorological sensors at GPS stations in

  18. Pore-scale modeling of vapor transport in partially saturated capillary tube with variable area using chemical potential

    DEFF Research Database (Denmark)

    Addassi, Mouadh; Schreyer, Lynn; Johannesson, Björn

    2016-01-01

    Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters and the nu......Here we illustrate the usefulness of using the chemical potential as the primary unknown by modeling isothermal vapor transport through a partially saturated cylindrically symmetric capillary tube of variable cross-sectional area using a single equation. There are no fitting parameters...... and the numerical solutions to the equation are compared with experimental results with excellent agreement. We demonstrate that isothermal vapor transport can be accurately modeled without modeling the details of the contact angle, microscale temperature fluctuations, or pressure fluctuations using a modification...

  19. A Ricardian Model with a Continuum of Goods under Non-homothetic Preferences: Demand Complementarities, Income Distribution, and North-South Trade

    OpenAIRE

    Kiminori Matsuyama

    1999-01-01

    This paper develops a Ricardian model with a continuum of goods when consumers have nonhomothetic preferences. Goods are indexed in terms of priority, and the households add higher-indexed goods to their consumption baskets, as they become richer. South (North) has comparative advantage in a lower (higher) spectrum of goods, hence specializing in goods with lower (higher) income elasticities of demand. Due to the income elasticity difference, a variety of exogenous changes have asymmetric eff...

  20. A predictive model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Trachtenberg, I.; Edgar, T.F. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1994-06-01

    The chemical vapor deposition of polysilicon from thermally activated silane in a cold wall, single-wafer rapid thermal system was studied by experimentation at a variety of low pressure conditions, including very high temperatures. The effect of diluent gas on polysilicon deposition rates was examined using hydrogen, helium, and krypton. A mass-transfer model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system was developed. This model was used to produce an empirical rate expression for silicon deposition from silane by regressing kinetic parameters to fit experimental data. The resulting model provided accurate predictions over widely varying conditions in the experimental data.

  1. Passing waves from atomistic to continuum

    Science.gov (United States)

    Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

    2018-02-01

    Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

  2. MICHIGAN SOIL VAPOR EXTRACTION REMEDIATION (MISER) MODEL: A COMPUTER PROGRAM TO MODEL SOIL VAPORT EXTRACTION AND BIOVENTING OF ORGANIC MATERIALS IN UNSATURATED GEOLOGICAL MATERIAL

    Science.gov (United States)

    This report describes the formulation, numerical development, and use of a multiphase, multicomponent, biodegradation model designed to simulate physical, chemical, and biological interactions occurring primarily in field scale soil vapor extraction (SVE) and bioventing (B...

  3. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

    Energy Technology Data Exchange (ETDEWEB)

    Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

    2009-05-01

    Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.

  4. Simulating secondary organic aerosol in a regional air quality model using the statistical oxidation model – Part 2: Assessing the influence of vapor wall losses

    OpenAIRE

    Cappa, Christopher D.; Jathar, Shantanu H.; Kleeman, Michael J.; Docherty, Kenneth S.; Jimenez, Jose L.; Seinfeld, John H.; Wexler, Anthony S.

    2016-01-01

    The influence of losses of organic vapors to chamber walls during secondary organic aerosol (SOA) formation experiments has recently been established. Here, the influence of such losses on simulated ambient SOA concentrations and properties is assessed in the UCD/CIT regional air quality model using the statistical oxidation model (SOM) for SOA. The SOM was fit to laboratory chamber data both with and without accounting for vapor wall losses following the approa...

  5. Thermodynamic models for vapor-liquid equilibria of nitrogen + oxygen + carbon dioxide at low temperatures

    Science.gov (United States)

    Vrabec, Jadran; Kedia, Gaurav Kumar; Buchhauser, Ulrich; Meyer-Pittroff, Roland; Hasse, Hans

    2009-02-01

    For the design and optimization of CO 2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N 2 + O 2 + CO 2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N 2 and O 2 in CO 2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO 2-rich region.

  6. Elementary Continuum Mechanics for Everyone - and Some More

    DEFF Research Database (Denmark)

    Byskov, Esben

    Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...

  7. Elementary Continuum Mechanics for Everyone - And Some More

    DEFF Research Database (Denmark)

    Byskov, Esben

    Quite trivially, Continuum mechanics per se deals with the description of deformations of three-dimensional continua i.e. models whose properties are independent of scale in that the continuum does not possess a structure. Thus, continuum mechanics does not try to model the atomic structure...

  8. Two-phase flow modelling of a solar concentrator applied as ammonia vapor generator in an absorption refrigerator

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, N. [Posgrado en Ingenieria (Energia), Universidad Nacional Autonoma de Mexico, Privada Xochicalco s/n, Temixco, Morelos 62580 (Mexico); Garcia-Valladares, O.; Best, R.; Gomez, V.H. [Centro de Investigacion en Energia, Universidad Nacional Autonoma de Mexico, Privada Xochicalco s/n, Temixco, Morelos 62580 (Mexico)

    2008-09-15

    A detailed one-dimensional numerical model describing the heat and fluid-dynamic behavior inside a compound parabolic concentrator (CPC) used as an ammonia vapor generator has been developed. The governing equations (continuity, momentum, and energy) inside the CPC absorber tube, together with the energy equation in the tube wall and the thermal analysis in the solar concentrator were solved. The computational method developed is useful for the solar vapor generator design applied to absorption cooling systems. The effect on the outlet temperature and vapor quality of a range of CPC design parameters was analyzed. These parameters were the acceptance half-angle and CPC length, the diameter and coating of the absorber tube, and the manufacture materials of the cover, the reflector, and the absorber tube. It was found that the most important design parameters in order to obtain a higher ammonia-water vapor production are, in order of priority: the reflector material, the absorber tube diameter, the selective surface, and the acceptance half-angle. The direct ammonia-water vapor generation resulting from a 35 m long CPC was coupled to an absorption refrigeration system model in order to determine the solar fraction, cooling capacity, coefficient of performance, and overall efficiency during a typical day of operation. The results show that approximately 3.8 kW of cooling at -10{sup o}C could be produced with solar and overall efficiencies up to 46.3% and 21.2%, respectively. (author)

  9. Fuel vapor pressure (FVAPRS)

    International Nuclear Information System (INIS)

    Mason, R.E.

    1979-04-01

    A subcode (FVAPRS) is described which calculates fuel vapor pressure. This subcode was developed as part of the fuel rod behavior modeling task performed at EG and G Idaho, Inc. The fuel vapor pressure subcode (FVAPRS), is presented and a discussion of literature data, steady state and transient fuel vapor pressure equations and estimates of the standard error of estimate to be expected with the FVAPRS subcode are included

  10. Subsurface Flow Modeling in Single and Dual Continuum Anisotropic Porous Media using the Multipoint Flux Approximation Method

    KAUST Repository

    Negara, Ardiansyah

    2015-05-01

    Anisotropy of hydraulic properties of the subsurface geologic formations is an essential feature that has been established as a consequence of the different geologic processes that undergo during the longer geologic time scale. With respect to subsurface reservoirs, in many cases, anisotropy plays significant role in dictating the direction of flow that becomes no longer dependent only on driving forces like the pressure gradient and gravity but also on the principal directions of anisotropy. Therefore, there has been a great deal of motivation to consider anisotropy into the subsurface flow and transport models. In this dissertation, we present subsurface flow modeling in single and dual continuum anisotropic porous media, which include the single-phase groundwater flow coupled with the solute transport in anisotropic porous media, the two-phase flow with gravity effect in anisotropic porous media, and the natural gas flow in anisotropic shale reservoirs. We have employed the multipoint flux approximation (MPFA) method to handle anisotropy in the flow model. The MPFA method is designed to provide correct discretization of the flow equations for general orientation of the principal directions of the permeability tensor. The implementation of MPFA method is combined with the experimenting pressure field approach, a newly developed technique that enables the solution of the global problem breaks down into the solution of multitude of local problems. The numerical results of the study demonstrate the significant effects of anisotropy of the subsurface formations. For the single-phase groundwater flow coupled with the solute transport modeling in anisotropic porous media, the results shows the strong impact of anisotropy on the pressure field and the migration of the solute concentration. For the two-phase flow modeling with gravity effect in anisotropic porous media, it is observed that the buoyancy-driven flow, which emerges due to the density differences between the

  11. Coupling scales for modelling heavy metal vaporization from municipal solid waste incineration in a fluid bed by CFD

    Energy Technology Data Exchange (ETDEWEB)

    Soria, José, E-mail: jose.soria@probien.gob.ar [Institute for Research and Development in Process Engineering, Biotechnology and Alternative Energies (PROBIEN, CONICET – UNCo), 1400 Buenos Aires St., 8300 Neuquén (Argentina); Gauthier, Daniel; Flamant, Gilles [Processes, Materials and Solar Energy Laboratory (PROMES-CNRS, UPR 8521), 7 Four Solaire Street, Odeillo, 66120 Font-Romeu (France); Rodriguez, Rosa [Chemical Engineering Institute, National University of San Juan, 1109 Libertador (O) Avenue, 5400 San Juan (Argentina); Mazza, Germán [Institute for Research and Development in Process Engineering, Biotechnology and Alternative Energies (PROBIEN, CONICET – UNCo), 1400 Buenos Aires St., 8300 Neuquén (Argentina)

    2015-09-15

    Highlights: • A CFD two-scale model is formulated to simulate heavy metal vaporization from waste incineration in fluidized beds. • MSW particle is modelled with the macroscopic particle model. • Influence of bed dynamics on HM vaporization is included. • CFD predicted results agree well with experimental data reported in literature. • This approach may be helpful for fluidized bed reactor modelling purposes. - Abstract: Municipal Solid Waste Incineration (MSWI) in fluidized bed is a very interesting technology mainly due to high combustion efficiency, great flexibility for treating several types of waste fuels and reduction in pollutants emitted with the flue gas. However, there is a great concern with respect to the fate of heavy metals (HM) contained in MSW and their environmental impact. In this study, a coupled two-scale CFD model was developed for MSWI in a bubbling fluidized bed. It presents an original scheme that combines a single particle model and a global fluidized bed model in order to represent the HM vaporization during MSW combustion. Two of the most representative HM (Cd and Pb) with bed temperatures ranging between 923 and 1073 K have been considered. This new approach uses ANSYS FLUENT 14.0 as the modelling platform for the simulations along with a complete set of self-developed user-defined functions (UDFs). The simulation results are compared to the experimental data obtained previously by the research group in a lab-scale fluid bed incinerator. The comparison indicates that the proposed CFD model predicts well the evolution of the HM release for the bed temperatures analyzed. It shows that both bed temperature and bed dynamics have influence on the HM vaporization rate. It can be concluded that CFD is a rigorous tool that provides valuable information about HM vaporization and that the original two-scale simulation scheme adopted allows to better represent the actual particle behavior in a fluid bed incinerator.

  12. Coupling scales for modelling heavy metal vaporization from municipal solid waste incineration in a fluid bed by CFD

    International Nuclear Information System (INIS)

    Soria, José; Gauthier, Daniel; Flamant, Gilles; Rodriguez, Rosa; Mazza, Germán

    2015-01-01

    Highlights: • A CFD two-scale model is formulated to simulate heavy metal vaporization from waste incineration in fluidized beds. • MSW particle is modelled with the macroscopic particle model. • Influence of bed dynamics on HM vaporization is included. • CFD predicted results agree well with experimental data reported in literature. • This approach may be helpful for fluidized bed reactor modelling purposes. - Abstract: Municipal Solid Waste Incineration (MSWI) in fluidized bed is a very interesting technology mainly due to high combustion efficiency, great flexibility for treating several types of waste fuels and reduction in pollutants emitted with the flue gas. However, there is a great concern with respect to the fate of heavy metals (HM) contained in MSW and their environmental impact. In this study, a coupled two-scale CFD model was developed for MSWI in a bubbling fluidized bed. It presents an original scheme that combines a single particle model and a global fluidized bed model in order to represent the HM vaporization during MSW combustion. Two of the most representative HM (Cd and Pb) with bed temperatures ranging between 923 and 1073 K have been considered. This new approach uses ANSYS FLUENT 14.0 as the modelling platform for the simulations along with a complete set of self-developed user-defined functions (UDFs). The simulation results are compared to the experimental data obtained previously by the research group in a lab-scale fluid bed incinerator. The comparison indicates that the proposed CFD model predicts well the evolution of the HM release for the bed temperatures analyzed. It shows that both bed temperature and bed dynamics have influence on the HM vaporization rate. It can be concluded that CFD is a rigorous tool that provides valuable information about HM vaporization and that the original two-scale simulation scheme adopted allows to better represent the actual particle behavior in a fluid bed incinerator

  13. Local CFD kinetic model of cadmium vaporization during fluid bed incineration of municipal solid waste.

    Science.gov (United States)

    Soria, J; Gauthier, D; Falcoz, Q; Flamant, G; Mazza, G

    2013-03-15

    The emissions of heavy metals during incineration of Municipal Solid Waste (MSW) are a major issue to health and the environment. It is then necessary to well quantify these emissions in order to accomplish an adequate control and prevent the heavy metals from leaving the stacks. In this study the kinetic behavior of Cadmium during Fluidized Bed Incineration (FBI) of artificial MSW pellets, for bed temperatures ranging from 923 to 1073 K, was modeled. FLUENT 12.1.4 was used as the modeling framework for the simulations and implemented together with a complete set of user-defined functions (UDFs). The CFD model combines the combustion of a single solid waste particle with heavy metal (HM) vaporization from the burning particle, and it takes also into account both pyrolysis and volatiles' combustion. A kinetic rate law for the Cd release, derived from the CFD thermal analysis of the combusting particle, is proposed. The simulation results are compared with experimental data obtained in a lab-scale fluidized bed incinerator reported in literature, and with the predicted values from a particulate non-isothermal model, formerly developed by the authors. The comparison shows that the proposed CFD model represents very well the evolution of the HM release for the considered range of bed temperature. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. The Virtuality Continuum Revisited

    NARCIS (Netherlands)

    Nijholt, Antinus; Traum, D.; Zhai, Sh.; Kellogg, W.

    2005-01-01

    We survey the themes and the aims of a workshop devoted to the state-of-the-art virtuality continuum. In this continuum, ranging from fully virtual to real physical environments, allowing for mixed, augmented and desktop virtual reality, several perspectives can be taken. Originally, the emphasis

  15. A Dual-Continuum Model for Brine Migration in Salt Associated with Heat-Generating Nuclear Waste: Fully Coupled Thermal-Hydro-Mechanical Analysis

    Science.gov (United States)

    Hu, M.; Rutqvist, J.

    2017-12-01

    The disposal of heat-generating nuclear waste in salt host rock establishes a thermal gradient around the waste package that may cause brine inclusions in the salt grains to migrate toward the waste package. In this study, a dual-continuum model is developed to analyze such a phenomenon. This model is based on the Finite Volume Method (FVM), and it is fully thermal-hydro-mechanical (THM) coupled. For fluid flow, the dual-continuum model considers flow in the interconnected pore space and also in the salt grains. The mass balance of salt and water in these two continua is separately established, and their coupling is represented by flux associated with brine migration. Together with energy balance, such a system produces a coupled TH model with strongly nonlinear features. For mechanical analysis, a new formulation is developed based on the Voronoi tessellated mesh. By relating each cell to several connected triangles, first-order approximation is constructed. The coupling between thermal and mechanical fields is only considered in terms of thermal expansion. And the coupling between the hydraulic and mechanical fields in terms of pore-volume effects is consistent with Biot's theory. Therefore, a fully coupled THM model is developed. Several demonstration examples are provided to verify the model. Last the new model is applied to analyze coupled THM behavior and the results are compared with experimental data.

  16. Numerical simulations and analysis for the Aespoe pillar stability experiment. Part 1. Continuum based approaches using finite element method and comparison with other analysis model

    International Nuclear Information System (INIS)

    Chijimatsu, Masakazu; Koyama, Tomofumi; Shimizu, Hiroyuki; Nakama, Shigeo; Fujita, Tomoo

    2013-01-01

    DECOVALEX-2011 is an international cooperation project for enhancing the numerical models of radioactive waste repositories. In DECOVALEX-2011 project, the failure mechanism during excavation and heating processes observed in the Aespoe pillar stability experiment, which was carried out at the Aespoe Hard Rock Laboratory by the Swedish Nuclear Fuel and Waste Management Company, were simulated using Finite Element Method. When the calibrated parameters were used, simulation results agree qualitatively well with the experimental results. Therefore, it can be said that the spalling phenomenon is expressible even by the application with the continuum model by the use of the suitable parameters. (author)

  17. Modeling water vapor and heat transfer in the normal and the intubated airways.

    Science.gov (United States)

    Tawhai, Merryn H; Hunter, Peter J

    2004-04-01

    Intubation of the artificially ventilated patient with an endotracheal tube bypasses the usual conditioning regions of the nose and mouth. In this situation any deficit in heat or moisture in the air is compensated for by evaporation and thermal transfer from the pulmonary airway walls. To study the dynamics of heat and water transport in the intubated airway, a coupled system of nonlinear equations is solved in airway models with symmetric geometry and anatomically based geometry. Radial distribution of heat, water vapor, and velocity in the airway are described by power-law equations. Solution of the time-dependent system of equations yields dynamic airstream and mucosal temperatures and air humidity. Comparison of model results with two independent experimental studies in the normal and intubated airway shows a close correlation over a wide range of minute ventilation. Using the anatomically based model a range of spatially distributed temperature paths is demonstrated, which highlights the model's ability to predict thermal behavior in airway regions currently inaccessible to measurement. Accurate representation of conducting airway geometry is shown to be necessary for simulating mouth-breathing at rates between 15 and 100 l x min(-1), but symmetric geometry is adequate for the low minute ventilation and warm inspired air conditions that are generally supplied to the intubated patient.

  18. Flow Characterization of Vapor Phase of Geothermal Fluid in Pipe Using Isotope 85Kr and Residence Time Distribution Modeling

    Directory of Open Access Journals (Sweden)

    S. Sugiharto

    2014-08-01

    Full Text Available Measurement of vapor flow in geothermal pipe faces great challenges due to fast fluids flow in high-temperature and high-pressure environment. In present study the flow rate measurement has been performed to characterization the geothermal vapor flow in a pipe. The experiment was carried out in a pipe which is connected to a geothermal production well, KMJ-14. The pipe has a 10” outside diameter and contains dry vapor at a pressure of 8 kg/cm2 and a temperature of 170 oC. Krypton-85 gas isotope (85Kr has been injected into the pipe. Three collimated radiation detectors positioned respectively at 127, 177 and 227m from injection point were used to obtain experimental data which represent radiotracer residence time distribution (RTD in the pipe. The last detector at the position of 227 m did not respond, which might be due to problems in cable connections. Flow properties calculated using mean residence time (MRT shows that the flow rate of the vapor in pipe is 10.98 m/s, much faster than fluid flow commonly found in various industrial process plants. Best fitting evaluated using dedicated software developed by IAEA expert obtained the Péclet number Pe as 223. This means that the flow of vapor of geothermal fluids in pipe is plug flow in character. The molecular diffusion coefficient is 0.45 m2/s, calculated from the axial dispersion model.

  19. Modeling the effect of ethanol vapor on the germination time of Penicillium chrysogenum

    NARCIS (Netherlands)

    Dantigny, P.; Tchobanov, I.; Bensoussan, M.; Zwietering, M.H.

    2005-01-01

    The influence of ethanol vapor on germination of Penicillium chrysogenum was determined on yeast nitrogen base plus glucose agar medium at 25°C. Ethanol vapors were generated by 0 to 6% (wt/wt) ethanol solutions at the bottom of hermetically closed petri dishes. The logistic equation was used to

  20. A model for acoustic vaporization dynamics of a bubble/droplet system encapsulated within a hyperelastic shell.

    Science.gov (United States)

    Lacour, Thomas; Guédra, Matthieu; Valier-Brasier, Tony; Coulouvrat, François

    2018-01-01

    Nanodroplets have great, promising medical applications such as contrast imaging, embolotherapy, or targeted drug delivery. Their functions can be mechanically activated by means of focused ultrasound inducing a phase change of the inner liquid known as the acoustic droplet vaporization (ADV) process. In this context, a four-phases (vapor + liquid + shell + surrounding environment) model of ADV is proposed. Attention is especially devoted to the mechanical properties of the encapsulating shell, incorporating the well-known strain-softening behavior of Mooney-Rivlin material adapted to very large deformations of soft, nearly incompressible materials. Various responses to ultrasound excitation are illustrated, depending on linear and nonlinear mechanical shell properties and acoustical excitation parameters. Different classes of ADV outcomes are exhibited, and a relevant threshold ensuring complete vaporization of the inner liquid layer is defined. The dependence of this threshold with acoustical, geometrical, and mechanical parameters is also provided.

  1. Reactive physical vapor deposition of TixAlyN: Integrated plasma-surface modeling characterization

    International Nuclear Information System (INIS)

    Zhang Da; Schaeffer, J.K.

    2004-01-01

    Reactive physical vapor deposition (RPVD) has been widely applied in the microelectronic industry for producing thin films. Fundamental understanding of RPVD mechanisms is needed for successful process development due to the high sensitivity of film properties on process conditions. An integrated plasma equipment-target nitridation modeling infrastructure for RPVD has therefore been developed to provide mechanistic insights and assist optimal process design. The target nitridation model computes target nitride coverage based on self-consistently derived plasma characteristics from the plasma equipment model; target sputter yields needed in the plasma equipment model are also self-consistently derived taking into account the yield-suppressing effect from nitridation. The integrated modeling infrastructure has been applied to investigating RPVD processing with a Ti 0.8 Al 0.2 compound target and an Ar/N 2 gas supply. It has been found that the process produces athermal metal neutrals as the primary deposition precursor. The metal stoichiometry in the deposited film is close to the target composition due to the predominance of athermal species in the flux that reaches the substrate. Correlations between process parameters (N 2 flow, target power), plasma characteristics, surface conditions, and deposition kinetics have been studied with the model. The deposition process is characterized by two regimes when the N 2 flow rate is varied. When N 2 is dilute relative to argon, target nitride coverage increases rapidly with increasing N 2 flow. The sputter yield and deposition rate consequently decrease. For less dilute N 2 mixtures, the sputter yield and deposition rate are stable due to the saturation of target nitridation. With increasing target power, the electron density increases nearly linearly while the variation of N generation is much smaller. Target nitridation and its suppression of the sputter yield saturate at high N 2 flow rendering these parameters

  2. ISS modeling strategy for the numerical simulation of turbulent sub-channel liquid-vapor flows

    International Nuclear Information System (INIS)

    Olivier Lebaigue; Benoit Mathieu; Didier Jamet

    2005-01-01

    Full text of publication follows: The general objective is to perform numerical simulation of the liquid-vapor turbulent two-phase flows that occur in sub-channels of a nuclear plant assembly under nominal or incidental situations. Additional features concern nucleate boiling at the surface of fuel rods and the sliding of vapor bubbles on this surface with possible dynamic contact lines. The Interfaces and Sub-grid Scales (ISS) modeling strategy for numerical simulations is one of the possible two-phase equivalents for the one-phase LES concept. It consists in solving the two-phase flows features at the scales that are resolved by the grid of the numerical method, and to take into account the unresolved scales with sub-grid models. Interfaces are tracked in a DNS-like approach while specific features of the behavior of interfaces such as contact line physics, coalescence and fragmentation, and the smallest scales of turbulence within each phase have an unresolved scale part that is modeled. The problem of the modeling of the smallest scales of turbulence is rather simple even if the classical situation is altered by the presence of the interfaces. In a typical sub-channel situation (e.g., 15 MPa and 3.5 m.s -1 water flow in a PWR sub-channel), the Kolmogorov scale is ca. 1 μm whereas typical bubble size are supposed to be close to 150 μm. Therefore, the use of a simple sub-grid model between, e.g., 1 and 20 μm allows a drastic reduction of the number of nodes in the space discretization while it remains possible to validate by comparison to true DNS results. Other sub-grid models have been considered to recover physical phenomena that cannot be captured with a realistic discretization: they rely on physical scales from molecular size to 1 μm. In these cases, the use of sub-grid model is no longer a matter of CPU-time and memory saving only, but also a corner stone to recover physical behavior. From this point of view at least we are no longer performing true

  3. Notes on continuum mechanics

    CERN Document Server

    Chaves, Eduardo W V

    2013-01-01

    This publication is aimed at students, teachers, and researchers of Continuum Mechanics and focused extensively on stating and developing Initial Boundary Value equations used to solve physical problems. With respect to notation, the tensorial, indicial and Voigt notations have been used indiscriminately.   The book is divided into twelve chapters with the following topics: Tensors, Continuum Kinematics, Stress, The Objectivity of Tensors, The Fundamental Equations of Continuum Mechanics, An Introduction to Constitutive Equations, Linear Elasticity, Hyperelasticity, Plasticity (small and large deformations), Thermoelasticity (small and large deformations), Damage Mechanics (small and large deformations), and An Introduction to Fluids. Moreover, the text is supplemented with over 280 figures, over 100 solved problems, and 130 references.

  4. The economic role of the Emergency Department in the health care continuum: applying Michael Porter's five forces model to Emergency Medicine.

    Science.gov (United States)

    Pines, Jesse M

    2006-05-01

    Emergency Medicine plays a vital role in the health care continuum in the United States. Michael Porters' five forces model of industry analysis provides an insight into the economics of emergency care by showing how the forces of supplier power, buyer power, threat of substitution, barriers to entry, and internal rivalry affect Emergency Medicine. Illustrating these relationships provides a view into the complexities of the emergency care industry and offers opportunities for Emergency Departments, groups of physicians, and the individual emergency physician to maximize the relationship with other market players.

  5. Aqueous Solvation of Polyalanine α-Helices with Specific Water Molecules and with the CPCM and SM5.2 Aqueous Continuum Models using Density Functional Theory

    OpenAIRE

    Marianski, Mateusz; Dannenberg, J. J.

    2012-01-01

    We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum...

  6. A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.

    Science.gov (United States)

    Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

    2014-11-25

    A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design.

  7. Generalized correlation of latent heats of vaporization of coal liquid model compounds between their freezing points and critical points

    Energy Technology Data Exchange (ETDEWEB)

    Sivaraman, A.; Kobuyashi, R.; Mayee, J.W.

    1984-02-01

    Based on Pitzer's three-parameter corresponding states principle, the authors have developed a correlation of the latent heat of vaporization of aromatic coal liquid model compounds for a temperature range from the freezing point to the critical point. An expansion of the form L = L/sub 0/ + ..omega..L /sub 1/ is used for the dimensionless latent heat of vaporization. This model utilizes a nonanalytic functional form based on results derived from renormalization group theory of fluids in the vicinity of the critical point. A simple expression for the latent heat of vaporization L = D/sub 1/epsilon /SUP 0.3333/ + D/sub 2/epsilon /SUP 0.8333/ + D/sub 4/epsilon /SUP 1.2083/ + E/sub 1/epsilon + E/sub 2/epsilon/sup 2/ + E/sub 3/epsilon/sup 3/ is cast in a corresponding states principle correlation for coal liquid compounds. Benzene, the basic constituent of the functional groups of the multi-ring coal liquid compounds, is used as the reference compound in the present correlation. This model works very well at both low and high reduced temperatures approaching the critical point (0.02 < epsilon = (T /SUB c/ - T)/(T /SUB c/- 0.69)). About 16 compounds, including single, two, and three-ring compounds, have been tested and the percent root-mean-square deviations in latent heat of vaporization reported and estimated through the model are 0.42 to 5.27%. Tables of the coefficients of L/sub 0/ and L/sub 1/ are presented. The contributing terms of the latent heat of vaporization function are also presented in a table for small increments of epsilon.

  8. The KdV–Burgers equation in a new continuum model with consideration of driver's forecast effect and numerical tests

    Energy Technology Data Exchange (ETDEWEB)

    Ge, Hong-Xia [Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211 (China); Lai, Ling-Ling [Faculty of Science, Ningbo University, Ningbo 315211 (China); Zheng, Peng-Jun [Faculty of Maritime and Transportation, Ningbo University, Ningbo 315211 (China); Cheng, Rong-Jun, E-mail: chengrongjun76@126.com [Ningbo Institute of Technology, Zhejiang University, Ningbo 315100 (China)

    2013-12-13

    A new continuum traffic flow model is proposed based on an improved car-following model, which takes the driver's forecast effect into consideration. The backward travel problem is overcome by our model and the neutral stability condition of the new model is obtained through the linear stability analysis. Nonlinear analysis shows clearly that the density fluctuation in traffic flow leads to a variety of density waves and the Korteweg–de Vries–Burgers (KdV–Burgers) equation is derived to describe the traffic flow near the neutral stability line. The corresponding solution for traffic density wave is also derived. Finally, the numerical results show that our model can not only reproduce the evolution of small perturbation, but also improve the stability of traffic flow.

  9. Atmospheric water vapor transport: Estimation of continental precipitation recycling and parameterization of a simple climate model. M.S. Thesis

    Science.gov (United States)

    Brubaker, Kaye L.; Entekhabi, Dara; Eagleson, Peter S.

    1991-01-01

    The advective transport of atmospheric water vapor and its role in global hydrology and the water balance of continental regions are discussed and explored. The data set consists of ten years of global wind and humidity observations interpolated onto a regular grid by objective analysis. Atmospheric water vapor fluxes across the boundaries of selected continental regions are displayed graphically. The water vapor flux data are used to investigate the sources of continental precipitation. The total amount of water that precipitates on large continental regions is supplied by two mechanisms: (1) advection from surrounding areas external to the region; and (2) evaporation and transpiration from the land surface recycling of precipitation over the continental area. The degree to which regional precipitation is supplied by recycled moisture is a potentially significant climate feedback mechanism and land surface-atmosphere interaction, which may contribute to the persistence and intensification of droughts. A simplified model of the atmospheric moisture over continents and simultaneous estimates of regional precipitation are employed to estimate, for several large continental regions, the fraction of precipitation that is locally derived. In a separate, but related, study estimates of ocean to land water vapor transport are used to parameterize an existing simple climate model, containing both land and ocean surfaces, that is intended to mimic the dynamics of continental climates.

  10. 75 FR 53371 - Liquefied Natural Gas Facilities: Obtaining Approval of Alternative Vapor-Gas Dispersion Models

    Science.gov (United States)

    2010-08-31

    .... PHMSA-2010-0226] Liquefied Natural Gas Facilities: Obtaining Approval of Alternative Vapor-Gas... safety standards for siting liquefied natural gas (LNG) facilities. Those standards require that an..., and Handling of Liquefied Natural Gas. That consensus [[Page 53372

  11. Continuum emission from classical nova winds

    International Nuclear Information System (INIS)

    Harkness, R.P.

    1983-01-01

    The emergent continuum of a slow classical nova during outburst is considered in the quasi-steady optically thick, transonic wind model. Models are presented for various steady mass loss rates and are related to the evolution of slow novae during decline and early post-maximum. The continuum emission is found to depart radically from a blackbody spectrum and to exhibit features common to highly extended stellar atmospheres. (author)

  12. Model simulating oxidation of Zircalot-4 at 400 (C in water vapor. Influence of thermal cycling and structure

    International Nuclear Information System (INIS)

    Garcia, Eduardo A.; Beranguer, G.

    1998-01-01

    This work gives a model simulating the oxidation of Zircaloy-4 in water vapor at 400 (C with different precipitates and granular sizes. The model combines diffusion with inter linked porosity, defining also an interface in the oxide separating phases of inter linked porosity from non inter linked porosity in the (PI/PnL) oxide, which spreads in a discrete way in time and is capable of reproducing kinetics of experimental oxidation

  13. Computational Continuum Mechanics

    CERN Document Server

    Shabana, Ahmed A

    2011-01-01

    This text presents the theory of continuum mechanics using computational methods. Ideal for students and researchers, the second edition features a new chapter on computational geometry and finite element analysis.

  14. Modeling of Sheath Ion-Molecule Reactions in Plasma Enhanced Chemical Vapor Deposition of Carbon Nanotubes

    Science.gov (United States)

    Hash, David B.; Govindan, T. R.; Meyyappan, M.

    2004-01-01

    In many plasma simulations, ion-molecule reactions are modeled using ion energy independent reaction rate coefficients that are taken from low temperature selected-ion flow tube experiments. Only exothermic or nearly thermoneutral reactions are considered. This is appropriate for plasma applications such as high-density plasma sources in which sheaths are collisionless and ion temperatures 111 the bulk p!asma do not deviate significantly from the gas temperature. However, for applications at high pressure and large sheath voltages, this assumption does not hold as the sheaths are collisional and ions gain significant energy in the sheaths from Joule heating. Ion temperatures and thus reaction rates vary significantly across the discharge, and endothermic reactions become important in the sheaths. One such application is plasma enhanced chemical vapor deposition of carbon nanotubes in which dc discharges are struck at pressures between 1-20 Torr with applied voltages in the range of 500-700 V. The present work investigates The importance of the inclusion of ion energy dependent ion-molecule reaction rates and the role of collision induced dissociation in generating radicals from the feedstock used in carbon nanotube growth.

  15. Numerical modeling of condensation from vapor-gas mixtures for forced down flow inside a tube

    International Nuclear Information System (INIS)

    Yuann, R.Y.; Schrock, V.E.; Chen, Xiang, M.

    1995-01-01

    Laminar film condensation is the dominant heat transfer mode inside tubes. In the present paper direct numerical simulation of the detailed transport process within the steam-gas core flow and in the condensate film is carried out. The problem was posed as an axisymmetric two dimensional (r, z) gas phase inside an annular condensate film flow with an assumed smooth interface. The fundamental conservation equations were written for mass, momentum, species concentration and energy in the gaseous phase with effective diffusion parameters characterizing the turbulent region. The low Reynolds number two equation κ-ε model was employed to determine the eddy diffusion coefficients. The liquid film was described by similar formulation without the gas species equation. An empirical correlation was employed to correct for the effect of film waviness on the interfacial shear. A computer code named COAPIT (Condensation Analysis Program Inside Tube) was developed to implement numerical solution of the fundamental equations. The equations were solved by a marching technique working downstream from the entrance of the condensing section. COAPIT was benchmarked against experimental data and overall reasonable agreement was found for the key parameters such as heat transfer coefficient and tube inner wall temperature. The predicted axial development of radial profiles of velocity, composition and temperature and occurrence of metastable vapor add insight to the physical phenomena

  16. Numerical modeling of condensation from vapor-gas mixtures for forced down flow inside a tube

    Energy Technology Data Exchange (ETDEWEB)

    Yuann, R Y [Taiwan Power Company, Taipei (Taiwan, Province of China); Schrock, V E [Univ. of California, Berkeley, CA (United States); Chen, Xiang

    1995-09-01

    Laminar film condensation is the dominant heat transfer mode inside tubes. In the present paper direct numerical simulation of the detailed transport process within the steam-gas core flow and in the condensate film is carried out. The problem was posed as an axisymmetric two dimensional (r, z) gas phase inside an annular condensate film flow with an assumed smooth interface. The fundamental conservation equations were written for mass, momentum, species concentration and energy in the gaseous phase with effective diffusion parameters characterizing the turbulent region. The low Reynolds number two equation {kappa}-{epsilon} model was employed to determine the eddy diffusion coefficients. The liquid film was described by similar formulation without the gas species equation. An empirical correlation was employed to correct for the effect of film waviness on the interfacial shear. A computer code named COAPIT (Condensation Analysis Program Inside Tube) was developed to implement numerical solution of the fundamental equations. The equations were solved by a marching technique working downstream from the entrance of the condensing section. COAPIT was benchmarked against experimental data and overall reasonable agreement was found for the key parameters such as heat transfer coefficient and tube inner wall temperature. The predicted axial development of radial profiles of velocity, composition and temperature and occurrence of metastable vapor add insight to the physical phenomena.

  17. Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.

    Science.gov (United States)

    Marianski, Mateusz; Dannenberg, J J

    2012-02-02

    We present density functional theory (DFT) calculations at the X3LYP/D95(d,p) level on the solvation of polyalanine α-helices in water. The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. We find that individual water molecules cooperatively hydrogen-bond to both the C- and N-termini of the helix, which results in increases in the dipole moment of the helix/water complex to more than the vector sum of their individual dipole moments. These waters are found to be more stable than in bulk solvent. On the other hand, individual water molecules that interact with the backbone lower the dipole moment of the helix/water complex to below that of the helix itself. Small clusters of waters at the termini increase the dipole moments of the helix/water aggregates, but the effect diminishes as more waters are added. We discuss the somewhat complex behavior of the helix with the discrete waters in the continuum models.

  18. Filling high aspect ratio trenches by superconformal chemical vapor deposition: Predictive modeling and experiment

    Science.gov (United States)

    Wang, Wenjiao B.; Abelson, John R.

    2014-11-01

    Complete filling of a deep recessed structure with a second material is a challenge in many areas of nanotechnology fabrication. A newly discovered superconformal coating method, applicable in chemical vapor deposition systems that utilize a precursor in combination with a co-reactant, can solve this problem. However, filling is a dynamic process in which the trench progressively narrows and the aspect ratio (AR) increases. This reduces species diffusion within the trench and may drive the component partial pressures out of the regime for superconformal coating. We therefore derive two theoretical models that can predict the possibility for filling. First, we recast the diffusion-reaction equation for the case of a sidewall with variable taper angle. This affords a definition of effective AR, which is larger than the nominal AR due to the reduced species transport. We then derive the coating profile, both for superconformal and for conformal coating. The critical (most difficult) step in the filling process occurs when the sidewalls merge at the bottom of the trench to form the V shape. Experimentally, for the Mg(DMADB)2/H2O system and a starting AR = 9, this model predicts that complete filling will not be possible, whereas experimentally we do obtain complete filling. We then hypothesize that glancing-angle, long-range transport of species may be responsible for the better than predicted filling. To account for the variable range of species transport, we construct a ballistic transport model. This incorporates the incident flux from outside the structure, cosine law re-emission from surfaces, and line-of-sight transport between internal surfaces. We cast the transport probability between all positions within the trench into a matrix that represents the redistribution of flux after one cycle of collisions. Matrix manipulation then affords a computationally efficient means to determine the steady-state flux distribution and growth rate for a given taper angle. The

  19. Measurement and modeling of high-pressure (vapor + liquid) equilibria of (CO2 + alkanol) binary systems

    International Nuclear Information System (INIS)

    Bejarano, Arturo; Gutierrez, Jorge E.; Araus, Karina A.; Fuente, Juan C. de la

    2011-01-01

    Research highlights: → (Vapor + liquid) equilibria of three (CO 2 + C 5 alcohol) binary systems were measured. → Complementary data are reported at (313, 323 and 333) K and from (2 to 11) MPa. → No liquid immiscibility was observed at the temperatures and pressures studied. → Experimental data were correlated with the PR-EoS and the van de Waals mixing rules. → Correlation results showed relative deviations ≤8 % (liquid) and ≤2 % (vapor). - Abstract: Complementary isothermal (vapor + liquid) equilibria data are reported for the (CO 2 + 3-methyl-2-butanol), (CO 2 + 2-pentanol), and (CO 2 + 3-pentanol) binary systems at temperatures of (313, 323, and 333) K, and at pressure range of (2 to 11) MPa. For all (CO 2 + alcohol) systems, it was visually monitored that there was no liquid immiscibility at the temperatures and pressures studied. The experimental data were correlated with the Peng-Robinson equation of state using the quadratic mixing rules of van der Waals with two adjustable parameters. The calculated (vapor + liquid) equilibria compositions were found to be in good agreement with the experimental data with deviations for the mole fractions <8% and <2% for the liquid and vapor phase, respectively.

  20. Gradient-based optimization with B-splines on sparse grids for solving forward-dynamics simulations of three-dimensional, continuum-mechanical musculoskeletal system models.

    Science.gov (United States)

    Valentin, J; Sprenger, M; Pflüger, D; Röhrle, O

    2018-05-01

    Investigating the interplay between muscular activity and motion is the basis to improve our understanding of healthy or diseased musculoskeletal systems. To be able to analyze the musculoskeletal systems, computational models are used. Albeit some severe modeling assumptions, almost all existing musculoskeletal system simulations appeal to multibody simulation frameworks. Although continuum-mechanical musculoskeletal system models can compensate for some of these limitations, they are essentially not considered because of their computational complexity and cost. The proposed framework is the first activation-driven musculoskeletal system model, in which the exerted skeletal muscle forces are computed using 3-dimensional, continuum-mechanical skeletal muscle models and in which muscle activations are determined based on a constraint optimization problem. Numerical feasibility is achieved by computing sparse grid surrogates with hierarchical B-splines, and adaptive sparse grid refinement further reduces the computational effort. The choice of B-splines allows the use of all existing gradient-based optimization techniques without further numerical approximation. This paper demonstrates that the resulting surrogates have low relative errors (less than 0.76%) and can be used within forward simulations that are subject to constraint optimization. To demonstrate this, we set up several different test scenarios in which an upper limb model consisting of the elbow joint, the biceps and triceps brachii, and an external load is subjected to different optimization criteria. Even though this novel method has only been demonstrated for a 2-muscle system, it can easily be extended to musculoskeletal systems with 3 or more muscles. Copyright © 2018 John Wiley & Sons, Ltd.

  1. Computer modeling of the sensitivity of a laser water vapor sensor to variations in temperature and air speed

    Science.gov (United States)

    Tucker, George F.

    1994-01-01

    Currently, there is disagreement among existing methods of determining atmospheric water vapor concentration at dew-points below -40 C. A major source of error is wall effects which result from the necessity of bringing samples into the instruments. All of these instruments also have response times on the order of seconds. NASA Langley is developing a water vapor sensor which utilizes the absorption of the infrared radiation produced by a diode laser to estimate water vapor concentration. The laser beam is directed through an aircraft window to a retroreflector located on an engine. The reflected beam is detected by an infrared detector located near the laser. To maximize signal to noise, derivative signals are analyzed. By measuring the 2f/DC signal and correcting for ambient temperature, atmospheric pressure and air speed (which results in a Doppler shifting of the laser beam), the water vapor concentration can be retrieved. Since this is an in situ measurement there are no wall effects and measurements can be made at a rate of more than 20 per second. This allows small spatial variations of water vapor to be studied. In order to study the sensitivity of the instrument to variations in temperature and air speed, a computer program which generated the 2f, 3f, 4f, DC and 2f/DC signals of the instrument as a function of temperature, pressure and air speed was written. This model was used to determine the effect of errors in measurement of the temperature and air speed on the measured water vapor concentration. Future studies will quantify the effect of pressure measurement errors, which are expected to be very small. As a result of these studied, a retrieval algorithm has been formulated, and will be applied to data taken during the PEM-West atmospheric science field mission. Spectroscopic studies of the water vapor line used by the instrument will be used to refine this algorithm. To prepare for these studies, several lasers have been studied to determine their

  2. Experimental investigation and modeling of adsorption of water and ethanol on cornmeal in an ethanol-water binary vapor system

    Energy Technology Data Exchange (ETDEWEB)

    Chang, H.; Yuan, X.G.; Tian, H.; Zeng, A.W. [State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072 (China)

    2006-04-15

    The adsorption capacity of water and ethanol on cornmeal in an ethanol-water binary vapor system was investigated in a fixed-bed apparatus for ethanol dehydration. Experiments were performed at temperatures of 82-100 C for different relative humidities of ethanol-water vapor. Adsorption equilibrium models, including those based on the adsorption potential theory of Polanyi and Sircar's model, have been used to fit the experimental data for water adsorption on cornmeal, and all gave good fits. For ethanol adsorption, pseudo-equilibrium was defined as the mass adsorbed on the cornmeal within the time needed for the equilibrium for water on the same adsorbent. Based on this limiting condition, adsorption behaviors and mechanisms were analyzed. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  3. Comparisons between a gas-phase model of silane chemical vapor deposition and laser-diagnostic measurements

    International Nuclear Information System (INIS)

    Breiland, W.G.; Coltrin, M.E.; Ho, P.

    1986-01-01

    Theoretical modeling and experimental measurements have been used to study gas-phase chemistry in the chemical vapor deposition (CVD) of silicon from silane. Pulsed laser Raman spectroscopy was used to obtain temperature profiles and to obtain absolute density profiles of silane during deposition at atmospheric and 6-Torr total pressures for temperatures ranging from 500 to 800 0 C. Laser-excited fluorescence was used to obtain relative density profiles of Si 2 during deposition at 740 0 C in helium with 0-12 Torr added hydrogen. These measurements are compared to predictions from the theoretical model of Coltrin, Kee, and Miller. The predictions agree qualitatively with experiment. These studies indicate that fluid mechanics and gas-phase chemical kinetics are important considerations in understanding the chemical vapor deposition process

  4. Geometric continuum regularization of quantum field theory

    International Nuclear Information System (INIS)

    Halpern, M.B.

    1989-01-01

    An overview of the continuum regularization program is given. The program is traced from its roots in stochastic quantization, with emphasis on the examples of regularized gauge theory, the regularized general nonlinear sigma model and regularized quantum gravity. In its coordinate-invariant form, the regularization is seen as entirely geometric: only the supermetric on field deformations is regularized, and the prescription provides universal nonperturbative invariant continuum regularization across all quantum field theory. 54 refs

  5. ValuedCare program: a population health model for the delivery of evidence-based care across care continuum for hip fracture patients in Eastern Singapore.

    Science.gov (United States)

    Mittal, Chikul; Lee, Hsien Chieh Daniel; Goh, Kiat Sern; Lau, Cheng Kiang Adrian; Tay, Leeanna; Siau, Chuin; Loh, Yik Hin; Goh, Teck Kheng Edward; Sandi, Chit Lwin; Lee, Chien Earn

    2018-05-30

    To test a population health program which could, through the application of process redesign, implement multiple evidence-based practices across the continuum of care in a functionally integrated health delivery system and deliver highly reliable and consistent evidence-based surgical care for patients with fragility hip fractures in an acute tertiary general hospital. The ValuedCare (VC) program was developed in three distinct phases as an ongoing collaboration between the Geisinger Health System (GHS), USA, and Changi General Hospital (CGH), Singapore, modelled after the GHS ProvenCare® Fragile Hip Fracture Program. Clinical outcome data on consecutive hip fracture patients seen in 12 months pre-intervention were then compared with the post-intervention group. Both pre- and post-intervention groups were followed up across the continuum of care for a period of 12 months. VC patients showed significant improvement in median time to surgery (97 to 50.5 h), as well as proportion of patients operated within 48 h from hospital admission (48% from 18.8%) as compared to baseline pre-intervention data. These patients also had significant reduction (p value based care for hip fracture patients at Changi General Hospital. This has also reflected successful change management and interdisciplinary collaboration within the organization through the program. There is potential for testing this methodology as a quality improvement framework replicable to other disease groups in a functionally integrated healthcare system.

  6. Physical models for the hypothesized F(nu) varies as the inverse of nu infrared to X-ray continuum of quasi-stellar objects

    International Nuclear Information System (INIS)

    Stein, W.A.

    1991-01-01

    Models for producing the large ultraviolet bump, low-energy X-rays and the hypothesized F(nu) varies as the inverse of nu IR to X-ray continua of QSOs are investigated. Thermal Comptonization in a hot corona of an accretion disk appears to offer the best potential. However, under the energy input conditions in QSOs a corona will reach T above 100 million K. It must be optically thin, so as to not Comptonize the accretion disk ultraviolet emission to an unacceptable extent. However, it then cannot Comptonize a low-frequency source to an F(nu) varies as the inverse of nu continuum extending from the infrared to X-rays. An inner corona, possibly optically thick because of n varies as the sq rt of r density increase, is required for the F(nu) varies as the inverse of nu continuum, but it cannot therefore cover the UV-emitting accretion disk. However, then a Wien peak associated with this inner volume may be implied at 10 keV, contrary to observations. 42 refs

  7. NLP model based thermoeconomic optimization of vapor compression–absorption cascaded refrigeration system

    International Nuclear Information System (INIS)

    Jain, Vaibhav; Sachdeva, Gulshan; Kachhwaha, S.S.

    2015-01-01

    Highlights: • It addresses the size and cost estimation of cascaded refrigeration system. • Cascaded system is a promising decarburizing and energy efficient technology. • Second law analysis is carried out with modified Gouy-Stodola equation. • The total annual cost of plant operation is optimized in present work. - Abstract: This paper addresses the size and cost estimation of vapor compression–absorption cascaded refrigeration system (VCACRS) for water chilling application taking R410a and water–LiBr as refrigerants in compression and absorption section respectively which can help the design engineers in manufacturing and experimenting on such kind of systems. The main limitation in the practical implementation of VCACRS is its size and cost which are optimized in the present work by implementing Direct Search Method in non-linear programming (NLP) mathematical model of VCACRS. The main objective of optimization is to minimize the total annual cost of system which comprises of costs of exergy input and capital costs in monetary units. The appropriate set of decision variables (temperature of evaporator, condenser, generator, absorber, cascade condenser, degree of overlap and effectiveness of solution heat exchanger) minimizes the total annual cost of VCACRS by 11.9% with 22.4% reduction in investment cost at the base case whereas the same is reduced by 7.5% with 11.7% reduction in investment cost with reduced rate of interest and increased life span and period of operation. Optimization results show that the more investment cost in later case is well compensated through the performance and operational cost of the system. In the present analysis, optimum cascade condensing temperature is a strong function of period of operation and capital recovery factor. The cascading of compression and absorption systems becomes attractive for lower rate of interest and increase life span and operational period

  8. Formation of complex wedding-cake morphologies during homoepitaxial film growth of Ag on Ag(111): atomistic, step-dynamics, and continuum modeling

    International Nuclear Information System (INIS)

    Li Maozhi; Han, Yong; Thiel, P A; Evans, J W

    2009-01-01

    An atomistic lattice-gas model is developed which successfully describes all key features of the complex mounded morphologies which develop during deposition of Ag films on Ag(111) surfaces. We focus on this homoepitaxial thin film growth process below 200 K. The unstable multilayer growth mode derives from the presence of a large Ehrlich-Schwoebel step-edge barrier, for which we characterize both the step-orientation dependence and the magnitude. Step-dynamics modeling is applied to further characterize and elucidate the evolution of the vertical profiles of these wedding-cake-like mounds. Suitable coarse-graining of these step-dynamics equations leads to instructive continuum formulations for mound evolution.

  9. VAPOR PRESSURES AND HEATS OF VAPORIZATION OF PRIMARY COAL TARS

    Energy Technology Data Exchange (ETDEWEB)

    Eric M. Suuberg; Vahur Oja

    1997-07-01

    This project had as its main focus the determination of vapor pressures of coal pyrolysis tars. It involved performing measurements of these vapor pressures and from them, developing vapor pressure correlations suitable for use in advanced pyrolysis models (those models which explicitly account for mass transport limitations). This report is divided into five main chapters. Each chapter is a relatively stand-alone section. Chapter A reviews the general nature of coal tars and gives a summary of existing vapor pressure correlations for coal tars and model compounds. Chapter B summarizes the main experimental approaches for coal tar preparation and characterization which have been used throughout the project. Chapter C is concerned with the selection of the model compounds for coal pyrolysis tars and reviews the data available to us on the vapor pressures of high boiling point aromatic compounds. This chapter also deals with the question of identifying factors that govern the vapor pressures of coal tar model materials and their mixtures. Chapter D covers the vapor pressures and heats of vaporization of primary cellulose tars. Chapter E discusses the results of the main focus of this study. In summary, this work provides improved understanding of the volatility of coal and cellulose pyrolysis tars. It has resulted in new experimentally verified vapor pressure correlations for use in pyrolysis models. Further research on this topic should aim at developing general vapor pressure correlations for all coal tars, based on their molecular weight together with certain specific chemical characteristics i.e. hydroxyl group content.

  10. 3D Progressive Damage Modeling for Laminated Composite Based on Crack Band Theory and Continuum Damage Mechanics

    Science.gov (United States)

    Wang, John T.; Pineda, Evan J.; Ranatunga, Vipul; Smeltzer, Stanley S.

    2015-01-01

    A simple continuum damage mechanics (CDM) based 3D progressive damage analysis (PDA) tool for laminated composites was developed and implemented as a user defined material subroutine to link with a commercially available explicit finite element code. This PDA tool uses linear lamina properties from standard tests, predicts damage initiation with an easy-to-implement Hashin-Rotem failure criteria, and in the damage evolution phase, evaluates the degradation of material properties based on the crack band theory and traction-separation cohesive laws. It follows Matzenmiller et al.'s formulation to incorporate the degrading material properties into the damaged stiffness matrix. Since nonlinear shear and matrix stress-strain relations are not implemented, correction factors are used for slowing the reduction of the damaged shear stiffness terms to reflect the effect of these nonlinearities on the laminate strength predictions. This CDM based PDA tool is implemented as a user defined material (VUMAT) to link with the Abaqus/Explicit code. Strength predictions obtained, using this VUMAT, are correlated with test data for a set of notched specimens under tension and compression loads.

  11. Introduction to continuum mechanics

    CERN Document Server

    Lai, W Michael; Rubin, David

    1996-01-01

    Introduction to Continuum Mechanics is a recently updated and revised text which is perfect for either introductory courses in an undergraduate engineering curriculum or for a beginning graduate course.Continuum Mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation, and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, a

  12. Fundamentals of continuum mechanics

    CERN Document Server

    Rudnicki, John W

    2014-01-01

    A concise introductory course text on continuum mechanics Fundamentals of Continuum Mechanics focuses on the fundamentals of the subject and provides the background for formulation of numerical methods for large deformations and a wide range of material behaviours. It aims to provide the foundations for further study, not just of these subjects, but also the formulations for much more complex material behaviour and their implementation computationally.  This book is divided into 5 parts, covering mathematical preliminaries, stress, motion and deformation, balance of mass, momentum and energ

  13. Vapor-Liquid Equilibrium of Methane with Water and Methanol. Measurements and Modeling

    DEFF Research Database (Denmark)

    Frost, Michael Grynnerup; Karakatsani, Eirini; von Solms, Nicolas

    2014-01-01

    that rely on phase equilibrium data for optimization. The objective of this work is to provide experimental data for hydrocarbon systems with polar chemicals such as alcohols, glycols, and water. New vapor-liquid equilibrium data are reported for methane + water, methane + methanol, and methane + methanol...

  14. Modeling of the vapor cycle of Laguna Verde with the PEPSE code to conditions of thermal power licensed at present (2027 MWt); Modelado del ciclo de vapor de Laguna Verde con el codigo PEPSE a condiciones de potencia termica actualmente licenciada (2027 MWt)

    Energy Technology Data Exchange (ETDEWEB)

    Castaneda G, M. A.; Maya G, F.; Medel C, J. E.; Cardenas J, J. B.; Cruz B, H. J.; Mercado V, J. J., E-mail: miguel.castaneda01@cfe.gob.mx [Comision Federal de Electricidad, Central Nucleoelectrica Laguna Verde, Carretera Cardel-Nautla Km 42.5, Veracruz (Mexico)

    2011-11-15

    By means of the use of the performance evaluation of power system efficiencies (PEPSE) code was modeled the vapor cycle of the nuclear power station of Laguna Verde to reproduce the nuclear plant behavior to conditions of thermal power, licensed at present (2027 MWt); with the purpose of having a base line before the implementation of the project of extended power increase. The model of the gauged vapor cycle to reproduce the nuclear plant conditions makes use of the PEPSE model, design case of the vapor cycle of nuclear power station of Laguna Verde, which has as main components of the model the great equipment of the vapor cycle of Laguna Verde. The design case model makes use of information about the design requirements of each equipment for theoretically calculating the electric power of exit, besides thermodynamic conditions of the vapor cycle in different points. Starting from the design model and making use of data of the vapor cycle measured in the nuclear plant; the adjustment factors were calculated for the different equipment s of the vapor cycle, to reproduce with the PEPSE model the real vapor cycle of Laguna Verde. Once characterized the model of the vapor cycle of Laguna Verde, we can realize different sensibility studies to determine the effects macros to the vapor cycle by the variation of certain key parameters. (Author)

  15. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

    KAUST Repository

    Sun, Haitao

    2016-05-16

    We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

  16. The brain as a working syncytium and memory as a continuum in a hyper timespace: Oscillations lead to a new model.

    Science.gov (United States)

    Başar, Erol; Düzgün, Aysel

    2016-05-01

    The aim of this study is threefold: (1) we propose a new framework describing the neurophysiologic functioning and cognitive processing of neural populations, and we extend the neuron doctrine to the physiology of neural assemblies. (2) The extension from neurons to neural populations implies that the brain, with its connectivity, should be considered a working syncytium, which extends Brodmann mapping to the CLAIR model, which includes oscillatory components and their connectivity. (3) In such a working syncytium, a new description of "memory" is needed in the broad time-space continuum, which embraces all memory states. This will be called "hypermemory." Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

  17. Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

    International Nuclear Information System (INIS)

    Fukuda, Ryoichi; Ehara, Masahiro

    2015-01-01

    The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents

  18. The Seasonal cycle of the Tropical Lower Stratospheric Water Vapor in Chemistry-Climate Models in Comparison with Observations

    Science.gov (United States)

    Wang, X.; Dessler, A. E.

    2017-12-01

    The seasonal cycle is one of the key features of the tropical lower stratospheric water vapor, so it is important that the climate models reproduce it. In this analysis, we evaluate how well the Goddard Earth Observing System Chemistry Climate Model (GEOSCCM) and the Whole Atmosphere Community Climate Model (WACCM) reproduce the seasonal cycle of tropical lower stratospheric water vapor. We do this by comparing the models to observations from the Microwave Limb Sounder (MLS) and the European Centre for Medium-Range Weather Forecasts (ECMWF) ERA-Interim (ERAi). We also evaluate if the chemistry-climate models (CCMs) reproduce the key transport and dehydration processes that regulate the seasonal cycle using a forward, domain filling, diabatic trajectory model. Finally, we explore the changes of the seasonal cycle during the 21st century in the two CCMs. Our results show general agreement in the seasonal cycles from the MLS, the ERAi, and the CCMs. Despite this agreement, there are some clear disagreements between the models and the observations on the details of transport and dehydration in the TTL. Finally, both the CCMs predict a moister seasonal cycle by the end of the 21st century. But they disagree on the changes of the seasonal amplitude, which is predicted to increase in the GEOSCCM and decrease in the WACCM.

  19. The Behavioral Approach System (BAS) Model of Vulnerability to Bipolar Disorder: Evidence of a Continuum in BAS Sensitivity across Adolescence.

    Science.gov (United States)

    Liu, Richard T; Burke, Taylor A; Abramson, Lyn Y; Alloy, Lauren B

    2017-11-04

    Behavioral Approach System (BAS) sensitivity has been implicated in the development of a variety of different psychiatric disorders. Prominent among these in the empirical literature are bipolar spectrum disorders (BSDs). Given that adolescence represents a critical developmental stage of risk for the onset of BSDs, it is important to clarify the latent structure of BAS sensitivity in this period of development. A statistical approach especially well-suited for delineating the latent structure of BAS sensitivity is taxometric analysis, which is designed to evaluate whether the latent structure of a construct is taxonic (i.e., categorical) or dimensional (i.e., continuous) in nature. The current study applied three mathematically non-redundant taxometric procedures (i.e., MAMBAC, MAXEIG, and L-Mode) to a large community sample of adolescents (n = 12,494) who completed two separate measures of BAS sensitivity: the BIS/BAS Scales Carver and White (Journal of Personality and Social Psychology, 67, 319-333. 1994) and the Sensitivity to Reward and Sensitivity to Punishment Questionnaire (Torrubia et al. Personality and Individual Differences, 31, 837-862. 2001). Given the significant developmental changes in reward sensitivity that occur across adolescence, the current investigation aimed to provide a fine-grained evaluation of the data by performing taxometric analyses at an age-by-age level (14-19 years; n for each age ≥ 883). Results derived from taxometric procedures, across all ages tested, were highly consistent, providing strong evidence that BAS sensitivity is best conceptualized as dimensional in nature. Thus, the findings suggest that BAS-related vulnerability to BSDs exists along a continuum of severity, with no natural cut-point qualitatively differentiating high- and low-risk adolescents. Clinical and research implications for the assessment of BSD-related vulnerability are discussed.

  20. Water vapor retrieval over many surface types

    Energy Technology Data Exchange (ETDEWEB)

    Borel, C.C.; Clodius, W.C.; Johnson, J.

    1996-04-01

    In this paper we present a study of of the water vapor retrieval for many natural surface types which would be valuable for multi-spectral instruments using the existing Continuum Interpolated Band Ratio (CIBR) for the 940 nm water vapor absorption feature. An atmospheric code (6S) and 562 spectra were used to compute the top of the atmosphere radiance near the 940 nm water vapor absorption feature in steps of 2.5 nm as a function of precipitable water (PW). We derive a novel technique called ``Atmospheric Pre-corrected Differential Absorption`` (APDA) and show that APDA performs better than the CIBR over many surface types.

  1. Coupling scales for modelling heavy metal vaporization from municipal solid waste incineration in a fluid bed by CFD.

    Science.gov (United States)

    Soria, José; Gauthier, Daniel; Flamant, Gilles; Rodriguez, Rosa; Mazza, Germán

    2015-09-01

    Municipal Solid Waste Incineration (MSWI) in fluidized bed is a very interesting technology mainly due to high combustion efficiency, great flexibility for treating several types of waste fuels and reduction in pollutants emitted with the flue gas. However, there is a great concern with respect to the fate of heavy metals (HM) contained in MSW and their environmental impact. In this study, a coupled two-scale CFD model was developed for MSWI in a bubbling fluidized bed. It presents an original scheme that combines a single particle model and a global fluidized bed model in order to represent the HM vaporization during MSW combustion. Two of the most representative HM (Cd and Pb) with bed temperatures ranging between 923 and 1073K have been considered. This new approach uses ANSYS FLUENT 14.0 as the modelling platform for the simulations along with a complete set of self-developed user-defined functions (UDFs). The simulation results are compared to the experimental data obtained previously by the research group in a lab-scale fluid bed incinerator. The comparison indicates that the proposed CFD model predicts well the evolution of the HM release for the bed temperatures analyzed. It shows that both bed temperature and bed dynamics have influence on the HM vaporization rate. It can be concluded that CFD is a rigorous tool that provides valuable information about HM vaporization and that the original two-scale simulation scheme adopted allows to better represent the actual particle behavior in a fluid bed incinerator. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Connecting grain-scale physics to macroscopic granular flow behavior using discrete contact-dynamics simulations, centrifuge experiments, and continuum modeling

    Science.gov (United States)

    Reitz, Meredith; Stark, Colin; Hung, Chi-Yao; Smith, Breannan; Grinspin, Eitan; Capart, Herve; Li, Liming; Crone, Timothy; Hsu, Leslie; Ling, Hoe

    2014-05-01

    characterize both the convergence of these grain-scale parameters toward the empirical coefficients of the macroscopic descriptions, and the deviations from continuum model predictions caused by nonlocal granular effects for quantities such as erosion rate. We will also summarize the context and implications of our work for both granular physics theory and granular flow hazard risk assessment.

  3. Performance of the Line-By-Line Radiative Transfer Model (LBLRTM for temperature, water vapor, and trace gas retrievals: recent updates evaluated with IASI case studies

    Directory of Open Access Journals (Sweden)

    M. J. Alvarado

    2013-07-01

    Full Text Available Modern data assimilation algorithms depend on accurate infrared spectroscopy in order to make use of the information related to temperature, water vapor (H2O, and other trace gases provided by satellite observations. Reducing the uncertainties in our knowledge of spectroscopic line parameters and continuum absorption is thus important to improve the application of satellite data to weather forecasting. Here we present the results of a rigorous validation of spectroscopic updates to an advanced radiative transfer model, the Line-By-Line Radiative Transfer Model (LBLRTM, against a global dataset of 120 near-nadir, over-ocean, nighttime spectra from the Infrared Atmospheric Sounding Interferometer (IASI. We compare calculations from the latest version of LBLRTM (v12.1 to those from a previous version (v9.4+ to determine the impact of spectroscopic updates to the model on spectral residuals as well as retrieved temperature and H2O profiles. We show that the spectroscopy in the CO2 ν2 and ν3 bands is significantly improved in LBLRTM v12.1 relative to v9.4+, and that these spectroscopic updates lead to mean changes of ~0.5 K in the retrieved vertical temperature profiles between the surface and 10 hPa, with the sign of the change and the variability among cases depending on altitude. We also find that temperature retrievals using each of these two CO2 bands are remarkably consistent in LBLRTM v12.1, potentially allowing these bands to be used to retrieve atmospheric temperature simultaneously. The updated H2O spectroscopy in LBLRTM v12.1 substantially improves the a posteriori residuals in the P-branch of the H2O ν2 band, while the improvements in the R-branch are more modest. The H2O amounts retrieved with LBLRTM v12.1 are on average 14% lower between 100 and 200 hPa, 42% higher near 562 hPa, and 31% higher near the surface compared to the amounts retrieved with v9.4+ due to a combination of the different retrieved temperature profiles and the

  4. Continuum theory for nanotube piezoelectricity.

    Science.gov (United States)

    Michalski, P J; Sai, Na; Mele, E J

    2005-09-09

    We develop and solve a continuum theory for the piezoelectric response of one-dimensional nanotubes and nanowires, and apply the theory to study electromechanical effects in boron-nitride nanotubes. We find that the polarization of a nanotube depends on its aspect ratio, and a dimensionless constant specifying the ratio of the strengths of the elastic and electrostatic interactions. The solutions of the model as these two parameters are varied are discussed. The theory is applied to estimate the electric potential induced along the length of a boron-nitride nanotube in response to a uniaxial stress.

  5. A Well-Mixed Computational Model for Estimating Room Air Levels of Selected Constituents from E-Vapor Product Use

    Directory of Open Access Journals (Sweden)

    Ali A. Rostami

    2016-08-01

    Full Text Available Concerns have been raised in the literature for the potential of secondhand exposure from e-vapor product (EVP use. It would be difficult to experimentally determine the impact of various factors on secondhand exposure including, but not limited to, room characteristics (indoor space size, ventilation rate, device specifications (aerosol mass delivery, e-liquid composition, and use behavior (number of users and usage frequency. Therefore, a well-mixed computational model was developed to estimate the indoor levels of constituents from EVPs under a variety of conditions. The model is based on physical and thermodynamic interactions between aerosol, vapor, and air, similar to indoor air models referred to by the Environmental Protection Agency. The model results agree well with measured indoor air levels of nicotine from two sources: smoking machine-generated aerosol and aerosol exhaled from EVP use. Sensitivity analysis indicated that increasing air exchange rate reduces room air level of constituents, as more material is carried away. The effect of the amount of aerosol released into the space due to variability in exhalation was also evaluated. The model can estimate the room air level of constituents as a function of time, which may be used to assess the level of non-user exposure over time.

  6. Simulating secondary organic aerosol in a regional air quality model using the statistical oxidation model – Part 2: Assessing the influence of vapor wall losses

    Directory of Open Access Journals (Sweden)

    C. D. Cappa

    2016-03-01

    Full Text Available The influence of losses of organic vapors to chamber walls during secondary organic aerosol (SOA formation experiments has recently been established. Here, the influence of such losses on simulated ambient SOA concentrations and properties is assessed in the University of California at Davis / California Institute of Technology (UCD/CIT regional air quality model using the statistical oxidation model (SOM for SOA. The SOM was fit to laboratory chamber data both with and without accounting for vapor wall losses following the approach of Zhang et al. (2014. Two vapor wall-loss scenarios are considered when fitting of SOM to chamber data to determine best-fit SOM parameters, one with “low” and one with “high” vapor wall-loss rates to approximately account for the current range of uncertainty in this process. Simulations were run using these different parameterizations (scenarios for both the southern California/South Coast Air Basin (SoCAB and the eastern United States (US. Accounting for vapor wall losses leads to substantial increases in the simulated SOA concentrations from volatile organic compounds (VOCs in both domains, by factors of  ∼  2–5 for the low and  ∼  5–10 for the high scenarios. The magnitude of the increase scales approximately inversely with the absolute SOA concentration of the no loss scenario. In SoCAB, the predicted SOA fraction of total organic aerosol (OA increases from  ∼  0.2 (no to  ∼  0.5 (low and to  ∼  0.7 (high, with the high vapor wall-loss simulations providing best general agreement with observations. In the eastern US, the SOA fraction is large in all cases but increases further when vapor wall losses are accounted for. The total OA ∕ ΔCO ratio captures the influence of dilution on SOA concentrations. The simulated OA ∕ ΔCO in SoCAB (specifically, at Riverside, CA is found to increase substantially during the day only for the high vapor wall

  7. Arsenic removal by solar-driven membrane distillation: modeling and experimental investigation with a new flash vaporization module.

    Science.gov (United States)

    Pa, Parimal; Manna, Ajay Kumar; Linnanen, Lassi

    2013-01-01

    A modeling and simulation study was carried out on a new flux-enhancing and solar-driven membrane distillation module for removal of arsenic from contaminated groundwater. The developed new model was validated with rigorous experimental investigations using arsenic-contaminated groundwater. By incorporating flash vaporization dynamics, the model turned out to be substantially different from the existing direct contact membrane distillation models and could successfully predict (with relative error of only 0.042 and a Willmott d-index of 0.997) the performance of such an arsenic removal unit where the existing models exhibited wide variation with experimental findings in the new design. The module with greater than 99% arsenic removal efficiency and greater than 50 L/m2 x h flux could be implemented in arsenic-affected villages in Southeast Asian countries with abundant solar energy, and thus could give relief to millions of affected people. These encouraging results will raise scale-up confidence.

  8. Nonlocal continuum field theories

    CERN Document Server

    2002-01-01

    Nonlocal continuum field theories are concerned with material bodies whose behavior at any interior point depends on the state of all other points in the body -- rather than only on an effective field resulting from these points -- in addition to its own state and the state of some calculable external field. Nonlocal field theory extends classical field theory by describing the responses of points within the medium by functionals rather than functions (the "constitutive relations" of classical field theory). Such considerations are already well known in solid-state physics, where the nonlocal interactions between the atoms are prevalent in determining the properties of the material. The tools developed for crystalline materials, however, do not lend themselves to analyzing amorphous materials, or materials in which imperfections are a major part of the structure. Nonlocal continuum theories, by contrast, can describe these materials faithfully at scales down to the lattice parameter. This book presents a unif...

  9. Continuum mechanics for engineers

    CERN Document Server

    Mase, G Thomas; Mase, George E

    2009-01-01

    Continuum TheoryContinuum MechanicsStarting OverNotationEssential MathematicsScalars, Vectors and Cartesian TensorsTensor Algebra in Symbolic Notation - Summation ConventionIndicial NotationMatrices and DeterminantsTransformations of Cartesian TensorsPrincipal Values and Principal DirectionsTensor Fields, Tensor CalculusIntegral Theorems of Gauss and StokesStress PrinciplesBody and Surface Forces, Mass DensityCauchy Stress PrincipleThe Stress TensorForce and Moment Equilibrium; Stress Tensor SymmetryStress Transformation LawsPrincipal Stresses; Principal Stress DirectionsMaximum and Minimum Stress ValuesMohr's Circles For Stress Plane StressDeviator and Spherical Stress StatesOctahedral Shear StressKinematics of Deformation and MotionParticles, Configurations, Deformations and MotionMaterial and Spatial CoordinatesLangrangian and Eulerian DescriptionsThe Displacement FieldThe Material DerivativeDeformation Gradients, Finite Strain TensorsInfinitesimal Deformation TheoryCompatibility EquationsStretch RatiosRot...

  10. An energy balance model exploration of the impacts of interactions between surface albedo, cloud cover and water vapor on polar amplification

    Science.gov (United States)

    Södergren, A. Helena; McDonald, Adrian J.; Bodeker, Gregory E.

    2017-11-01

    We examine the effects of non-linear interactions between surface albedo, water vapor and cloud cover (referred to as climate variables) on amplified warming of the polar regions, using a new energy balance model. Our simulations show that the sum of the contributions to surface temperature changes due to any variable considered in isolation is smaller than the temperature changes from coupled feedback simulations. This non-linearity is strongest when all three climate variables are allowed to interact. Surface albedo appears to be the strongest driver of this non-linear behavior, followed by water vapor and clouds. This is because increases in longwave radiation absorbed by the surface, related to increases in water vapor and clouds, and increases in surface absorbed shortwave radiation caused by a decrease in surface albedo, amplify each other. Furthermore, our results corroborate previous findings that while increases in cloud cover and water vapor, along with the greenhouse effect itself, warm the polar regions, water vapor also significantly warms equatorial regions, which reduces polar amplification. Changes in surface albedo drive large changes in absorption of incoming shortwave radiation, thereby enhancing surface warming. Unlike high latitudes, surface albedo change at low latitudes are more constrained. Interactions between surface albedo, water vapor and clouds drive larger increases in temperatures in the polar regions compared to low latitudes. This is in spite of the fact that, due to a forcing, cloud cover increases at high latitudes and decreases in low latitudes, and that water vapor significantly enhances warming at low latitudes.

  11. Coupling of continuum mechanics and electrodynamics:an investigation of electromagnetic force models by means of experiments and selected problems

    OpenAIRE

    Reich, Felix Alexander

    2017-01-01

    In the literature, many models of electromagnetic momentum are proposed. Each model implies a form of the electromagnetic force density, which acts as a source in the mechanical momentum balance. The debate as to which model of the electromagnetic force is "correct" for arbitrary materials and processes is ongoing. Most authors argue in favor or against specific models by virtue of thought experiments, e.g, with light waves. The topic of this work is to show that experiments conducted on a ma...

  12. Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium

    Directory of Open Access Journals (Sweden)

    Bibian Alonso Hoyos-Madrigal

    2015-01-01

    Full Text Available Existen varios modelos moleculares para el monóxido de carbono desarrollados a partir de diferentes mediciones experimentales. El objetivo de este trabajo es comparar los resultados que varios de estos modelos producen en el cálculo del equilibrio líquido-vapor en busca de recomendar qué modelo debe ser usado de acuerdo la propiedad y la fase que se desea calcular. Los modelos seleccionados corresponden a cuatro modelos no polares, con uno o dos sitios Lennard-Jones, y cuatro modelos polares, con dipolos o cargas parciales para representar la polaridad del monóxido de carbono. Simulaciones Monte Carlo en la versión Gibbs canónica (NVT-GEMC se emplearon para determinar las densidades de las fases en equilibrio, la presión de vapor y la entalpia de vaporización entre 80 y 130 K con cada uno de los modelos seleccionados. Se encontró que los modelos más complejos SVH, ANC y PGB, son los que mejor describen la densidad del líquido saturado (alrededor de 7% de desviación promedio, pero estos modelos generan desviaciones mayores al 40% para las propiedades del vapor y al 20% para la entalpia de vaporización. Por otro lado, el modelo no- polar BLF generó las menores desviaciones para la presión de saturación y la densidad del vapor (6.8 y 21.5%, respectivamente. Este modelo, al igual que el modelo HCB, produce desviaciones aceptables para la densidad del líquido y la entalpia de vaporización (entre 10 y 12%. Los modelos no polares BLF y HCB, que no requieren el cálculo de las interacciones de largo alcance, se pueden considerar como los modelos moleculares que presentan un balance satisfactorio entre desviaciones en los resultados y complejidad de cálculo.

  13. Vacuum evaporation of KCl-NaCl salts. Part 2: Vaporization-rate model and experimental results

    International Nuclear Information System (INIS)

    Wang, L.L.; Wallace, T.C. Sr.; Hampel, F.G.; Steele, J.H.

    1996-01-01

    Separation of chloride salts from the actinide residue by vacuum evaporation is a promising method of treating wastes from the pyrochemical plutonium processes. A model based on the Hertz-Langmuir relation is used to describe how evaporation rates of the binary KCl-NaCl system change with time. The effective evaporation coefficient (α), which is a ratio of the actual evaporation rate to the theoretical maximum, was obtained for the KCl-NaCl system using this model. In the temperature range of 640 C to 760 C, the effective evaporation coefficient ranges from ∼0.4 to 0.1 for evaporation experiments conducted at 0.13 Pa. At temperatures below the melting point, the lower evaporation coefficients are suggested to result from the more complex path that a molecule needs to follow before escaping to the gas phase. At the higher liquid temperatures, the decreasing evaporation coefficients result from a combination of the increasing vapor-flow resistances and the heat-transfer effects at the evaporation surface and the condensate layer. The microanalysis of the condensate verified that composition of the condensate changes with time, consistent with the model calculation. The microstructural examination revealed that the vaporate may have condensed as a single solution phase, which upon cooling forms fine lamellar structures of the equilibrium KCl and NaCl phases. In conclusion, the optimum design of the evaporation process and equipment must take the mass and heat transfer factors and equipment materials issues into consideration

  14. Identification of Alternative Vapor Intrusion Pathways Using Controlled Pressure Testing, Soil Gas Monitoring, and Screening Model Calculations.

    Science.gov (United States)

    Guo, Yuanming; Holton, Chase; Luo, Hong; Dahlen, Paul; Gorder, Kyle; Dettenmaier, Erik; Johnson, Paul C

    2015-11-17

    Vapor intrusion (VI) pathway assessment and data interpretation have been guided by an historical conceptual model in which vapors originating from contaminated soil or groundwater diffuse upward through soil and are swept into a building by soil gas flow induced by building underpressurization. Recent studies reveal that alternative VI pathways involving neighborhood sewers, land drains, and other major underground piping can also be significant VI contributors, even to buildings beyond the delineated footprint of soil and groundwater contamination. This work illustrates how controlled-pressure-method testing (CPM), soil gas sampling, and screening-level emissions calculations can be used to identify significant alternative VI pathways that might go undetected by conventional sampling under natural conditions at some sites. The combined utility of these tools is shown through data collected at a long-term study house, where a significant alternative VI pathway was discovered and altered so that it could be manipulated to be on or off. Data collected during periods of natural and CPM conditions show that the alternative pathway was significant, but its presence was not identifiable under natural conditions; it was identified under CPM conditions when measured emission rates were 2 orders of magnitude greater than screening-model estimates and subfoundation vertical soil gas profiles changed and were no longer consistent with the conventional VI conceptual model.

  15. R-22 vapor explosions

    International Nuclear Information System (INIS)

    Anderson, R.P.; Armstrong, D.R.

    1977-01-01

    Previous experimental and theoretical studies of R-22 vapor explosions are reviewed. Results from two experimental investigations of vapor explosions in a medium scale R-22/water system are reported. Measurements following the drop of an unrestrained mass of R-22 into a water tank demonstrated the existence of two types of interaction behavior. Release of a constrained mass of R-22 beneath the surface of a water tank improved the visual resolution of the system thus allowing identification of two interaction mechansims: at low water temperatures, R-22/water contact would produce immediate violent boiling; at high water temperatures a vapor film formed around its R-22 as it was released, explosions were generated by a surface wave which initiated at a single location and propagated along the vapor film as a shock wave. A new vapor explosion model is proposed, it suggests explosions are the result of a sequence of three independent steps: an initial mixing phase, a trigger and growth phase, and a mature phase where a propagating shock wave accelerates the two liquids into a collapsing vapor layer causing a high velocity impact which finely fragments and intermixes the two liquids

  16. Modeling of gas-phase chemistry in the chemical vapor deposition of polysilicon in a cold wall system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Edgar, T.F.; Trachtenberg, I. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1993-06-01

    The relative contribution of gas-phase chemistry to deposition processes is an important issue both from the standpoint of operation and modeling of these processes. In polysilicon deposition from thermally activated silane in a cold wall rapid thermal chemical vapor deposition (RTCVD) system, the relative contribution of gas-phase chemistry to the overall deposition rate was examined by a mass-balance model. Evaluating the process at conditions examined experimentally, the model indicated that gas-phase reactions may be neglected to good accuracy in predicting polysilicon deposition rate. The model also provided estimates of the level of gas-phase generated SiH[sub 2] associated with deposition on the cold-process chamber walls.

  17. Water vapor transmittance models for narrow bands in the 13 to 19 μm spectral region

    International Nuclear Information System (INIS)

    Weichel, R.L.

    1983-10-01

    The purpose of this report is to document the development of water vapor transmittance models for narrow bands (satellite sensor channels) in the 13 to 19 μm spectral region. The models are the result of research efforts of the author in 1971-1972 while on active duty with the US Air Force at the Air Force Global Weather Central (AFGWC). The models were developed for application in studies involving a temperature profiling sensor system carried aboard the satellites of the Defense Meteorological Satellite Program (DMSP), formerly DAPP. Recently, (Lovill et al., 1978; Luther et al., 1981) the models were implemented for studies concerned with methodologies to retrieve total atmospheric column ozone from measurements of newer DMSP Block 5D series satellite sensors with similar channels (see Nichols, 1975)

  18. The comparison of two continuum damage mechanics-based material models for formability prediction of AA6082 under hot stamping conditions

    Science.gov (United States)

    Shao, Z.; Li, N.; Lin, J.

    2017-09-01

    The hot stamping and cold die quenching process has experienced tremendous development in order to obtain shapes of structural components with great complexity in automotive applications. Prediction of the formability of a metal sheet is significant for practical applications of forming components in the automotive industry. Since microstructural evolution in an alloy at elevated temperature has a large effect on formability, continuum damage mechanics (CDM)-based material models can be used to characterise the behaviour of metals when a forming process is conducted at elevated temperatures. In this paper, two sets of unified multi-axial constitutive equations based on material’s stress states and strain states, respectively, were calibrated and used to effectively predict the thermo-mechanical response and forming limits of alloys under complex hot stamping conditions. In order to determine and calibrate the two material models, formability tests of AA6082 using a developed novel biaxial testing system were conducted at various temperatures and strain rates under hot stamping conditions. The determined unified constitutive equations from experimental data are presented in this paper. It is found that both of the stress-state based and strain-state based material models can predict the formability of AA6082 under hot stamping conditions.

  19. DIFFERENCES IN WATER VAPOR RADIATIVE TRANSFER AMONG 1D MODELS CAN SIGNIFICANTLY AFFECT THE INNER EDGE OF THE HABITABLE ZONE

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jun; Wang, Yuwei [Department of Atmospheric and Oceanic Sciences, School of Physics, Peking University, Beijing (China); Leconte, Jérémy; Forget, François [Laboratoire de Météorologie Dynamique, Institut Pierre Simon Laplace, CNRS, Paris (France); Wolf, Eric T. [Laboratory for Atmospheric and Space Physics, University of Colorado in Boulder, CO (United States); Goldblatt, Colin [School of Earth and Ocean Sciences, University of Victoria, Victoria, BC (Canada); Feldl, Nicole [Division of Geological and Planetary Sciences, California Institute of Technology, CA (United States); Merlis, Timothy [Department of Atmospheric and Oceanic Sciences at McGill University, Montréal (Canada); Koll, Daniel D. B.; Ding, Feng; Abbot, Dorian S., E-mail: junyang@pku.edu.cn, E-mail: abbot@uchicago.edu [Department of the Geophysical Sciences, University of Chicago, Chicago, IL (United States)

    2016-08-01

    An accurate estimate of the inner edge of the habitable zone is critical for determining which exoplanets are potentially habitable and for designing future telescopes to observe them. Here, we explore differences in estimating the inner edge among seven one-dimensional radiative transfer models: two line-by-line codes (SMART and LBLRTM) as well as five band codes (CAM3, CAM4-Wolf, LMDG, SBDART, and AM2) that are currently being used in global climate models. We compare radiative fluxes and spectra in clear-sky conditions around G and M stars, with fixed moist adiabatic profiles for surface temperatures from 250 to 360 K. We find that divergences among the models arise mainly from large uncertainties in water vapor absorption in the window region (10 μ m) and in the region between 0.2 and 1.5 μ m. Differences in outgoing longwave radiation increase with surface temperature and reach 10–20 W m{sup 2}; differences in shortwave reach up to 60 W m{sup 2}, especially at the surface and in the troposphere, and are larger for an M-dwarf spectrum than a solar spectrum. Differences between the two line-by-line models are significant, although smaller than among the band models. Our results imply that the uncertainty in estimating the insolation threshold of the inner edge (the runaway greenhouse limit) due only to clear-sky radiative transfer is ≈10% of modern Earth’s solar constant (i.e., ≈34 W m{sup 2} in global mean) among band models and ≈3% between the two line-by-line models. These comparisons show that future work is needed that focuses on improving water vapor absorption coefficients in both shortwave and longwave, as well as on increasing the resolution of stellar spectra in broadband models.

  20. DIFFERENCES IN WATER VAPOR RADIATIVE TRANSFER AMONG 1D MODELS CAN SIGNIFICANTLY AFFECT THE INNER EDGE OF THE HABITABLE ZONE

    International Nuclear Information System (INIS)

    Yang, Jun; Wang, Yuwei; Leconte, Jérémy; Forget, François; Wolf, Eric T.; Goldblatt, Colin; Feldl, Nicole; Merlis, Timothy; Koll, Daniel D. B.; Ding, Feng; Abbot, Dorian S.

    2016-01-01

    An accurate estimate of the inner edge of the habitable zone is critical for determining which exoplanets are potentially habitable and for designing future telescopes to observe them. Here, we explore differences in estimating the inner edge among seven one-dimensional radiative transfer models: two line-by-line codes (SMART and LBLRTM) as well as five band codes (CAM3, CAM4-Wolf, LMDG, SBDART, and AM2) that are currently being used in global climate models. We compare radiative fluxes and spectra in clear-sky conditions around G and M stars, with fixed moist adiabatic profiles for surface temperatures from 250 to 360 K. We find that divergences among the models arise mainly from large uncertainties in water vapor absorption in the window region (10 μ m) and in the region between 0.2 and 1.5 μ m. Differences in outgoing longwave radiation increase with surface temperature and reach 10–20 W m 2 ; differences in shortwave reach up to 60 W m 2 , especially at the surface and in the troposphere, and are larger for an M-dwarf spectrum than a solar spectrum. Differences between the two line-by-line models are significant, although smaller than among the band models. Our results imply that the uncertainty in estimating the insolation threshold of the inner edge (the runaway greenhouse limit) due only to clear-sky radiative transfer is ≈10% of modern Earth’s solar constant (i.e., ≈34 W m 2 in global mean) among band models and ≈3% between the two line-by-line models. These comparisons show that future work is needed that focuses on improving water vapor absorption coefficients in both shortwave and longwave, as well as on increasing the resolution of stellar spectra in broadband models.

  1. An axial heat transfer analytical model for capillary-pumped loop vapor line temperature distributions

    International Nuclear Information System (INIS)

    Lin, H.-W.; Lin, W.-K.

    2007-01-01

    This paper aims to study the capillary-pumped loop (CPL) vapor line temperature distributions. A simple axial heat transfer method is developed to predict the vapor line temperature from evaporator outlet to condenser inlet. CPL is a high efficiency two-phase heat transfer device. Since it does not need any other mechanical force such as pump, furthermore, it might be used to do the thermal management of high power electronic component such as spacecraft, notebook and computer servers. It is a cyclic circulation pumped by capillary force, and this force is generated from the fine porous structure in evaporator. A novel semi-arc porous evaporator to CPL in 1U server is designed on the ground with a horizontal position and scale down the whole device to the miniature size. From the experimental results, the CPL could remove heat 90 W in steady-state and keep the heat source temperature about 70 deg. C. Finally, a good agreement between the simulation and experimental values has been achieved. Comparing with experiment and simulation results, the deviation values of the distributions of the condenser inlet temperature are less than 8%

  2. Basal friction evolution and crevasse distribution during the surge of Basin 3, Austfonna ice-cap - offline coupling between a continuum ice dynamic model and a discrete element model

    Science.gov (United States)

    Gong, Yongmei; Zwinger, Thomas; Åström, Jan; Gladstone, Rupert; Schellenberger, Thomas; Altena, Bas; Moore, John

    2017-04-01

    The outlet glacier at Basin 3, Austfonna ice-cap entered its active surge phase in autumn 2012. We assess the evolution of the basal friction during the surge through inverse modelling of basal friction coefficients using recent velocity observation from 2012 to 2014 in a continuum ice dynamic model Elmer/ice. The obtained basal friction coefficient distributions at different time instances are further used as a boundary condition in a discrete element model (HiDEM) that is capable of computing fracturing of ice. The inverted basal friction coefficient evolution shows a gradual 'unplugging' of the stagnant frontal area and northwards and inland expansion of the fast flowing region in the southern basin. The validation between the modeled crevasses distribution and the satellite observation in August 2013 shows a good agreement in shear zones inland and at the frontal area. Crevasse distributions of the summer before and after the glacier reached its maximum velocity in January 2013 (August 2012 and August 2014, respectively) are also evaluated. Previous studies suggest the triggering and development of the surge are linked to surface melt water penetrating through ice to form an efficient basal hydrology system thereby triggering a hydro- thermodynamic feedback. This preliminary offline coupling between a continuum ice dynamic model and a discrete element model will give a hint on future model development of linking supra-glacial to sub-glacial hydrology system.

  3. Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

    KAUST Repository

    Zheng, Zilong

    2016-06-24

    Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.

  4. Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications

    Science.gov (United States)

    Rey, Michael; Nikitin, Andrei V.; Tyuterev, Vladimir G.

    2017-10-01

    Modeling atmospheres of hot exoplanets and brown dwarfs requires high-T databases that include methane as the major hydrocarbon. We report a complete theoretical line list of 12CH4 in the infrared range 0-13,400 cm-1 up to T max = 3000 K computed via a full quantum-mechanical method from ab initio potential energy and dipole moment surfaces. Over 150 billion transitions were generated with the lower rovibrational energy cutoff 33,000 cm-1 and intensity cutoff down to 10-33 cm/molecule to ensure convergent opacity predictions. Empirical corrections for 3.7 million of the strongest transitions permitted line position accuracies of 0.001-0.01 cm-1. Full data are partitioned into two sets. “Light lists” contain strong and medium transitions necessary for an accurate description of sharp features in absorption/emission spectra. For a fast and efficient modeling of quasi-continuum cross sections, billions of tiny lines are compressed in “super-line” libraries according to Rey et al. These combined data will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru), which provides a user-friendly interface for simulations of absorption coefficients, cross-sectional transmittance, and radiance. Comparisons with cold, room, and high-T experimental data show that the data reported here represent the first global theoretical methane lists suitable for high-resolution astrophysical applications.

  5. Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo

    2013-01-01

    Roč. 360, DEC 25 (2013), s. 472-476 ISSN 0378-3812 Grant - others:GA MŠMT(CZ) LH12019 Institutional support: RVO:67985858 Keywords : multi-particle move monte carlo * Gibbs ensemble * vapor-liquid-equilibria Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.241, year: 2013

  6. Solución Matricial de Modelos para Cálculo de Equilibrio Líquido-Vapor Matrix Solution of Models to Calculate Liquid-Vapor Equilibrium

    OpenAIRE

    José F Orejel-Pajarito; Raúl González-García

    2008-01-01

    El objetivo de este artículo es demostrar la viabilidad de utilizar modelos termodinámicos de coeficientes de actividad (Wilson, NRTL, UNIQUAC) programados con matrices, en lugar de estar programados con ciclos. Se determina la relación de equilibrio líquido-vapor de las mezclas Metanol-Etanol-Benceno y Acetona-Cloroformo-Metanol representados en mapas de curvas de residuo y en mapas de líneas de destilación. Para obtener resultados más confiables y conclusiones objetivas, el estudio fue apoy...

  7. A New Paradigm For Modeling Fault Zone Inelasticity: A Multiscale Continuum Framework Incorporating Spontaneous Localization and Grain Fragmentation.

    Science.gov (United States)

    Elbanna, A. E.

    2015-12-01

    The brittle portion of the crust contains structural features such as faults, jogs, joints, bends and cataclastic zones that span a wide range of length scales. These features may have a profound effect on earthquake nucleation, propagation and arrest. Incorporating these existing features in modeling and the ability to spontaneously generate new one in response to earthquake loading is crucial for predicting seismicity patterns, distribution of aftershocks and nucleation sites, earthquakes arrest mechanisms, and topological changes in the seismogenic zone structure. Here, we report on our efforts in modeling two important mechanisms contributing to the evolution of fault zone topology: (1) Grain comminution at the submeter scale, and (2) Secondary faulting/plasticity at the scale of few to hundreds of meters. We use the finite element software Abaqus to model the dynamic rupture. The constitutive response of the fault zone is modeled using the Shear Transformation Zone theory, a non-equilibrium statistical thermodynamic framework for modeling plastic deformation and localization in amorphous materials such as fault gouge. The gouge layer is modeled as 2D plane strain region with a finite thickness and heterogeenous distribution of porosity. By coupling the amorphous gouge with the surrounding elastic bulk, the model introduces a set of novel features that go beyond the state of the art. These include: (1) self-consistent rate dependent plasticity with a physically-motivated set of internal variables, (2) non-locality that alleviates mesh dependence of shear band formation, (3) spontaneous evolution of fault roughness and its strike which affects ground motion generation and the local stress fields, and (4) spontaneous evolution of grain size and fault zone fabric.

  8. Discrete and continuum modeling of solvent effects in a twisted intramolecular charge transfer system: The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule.

    Science.gov (United States)

    Modesto-Costa, Lucas; Borges, Itamar

    2018-08-05

    The 4-N,N-dimethylaminobenzonitrile (DMABN) molecule is a prototypical system displaying twisted intramolecular (TICT) charge transfer effects. The ground and the first four electronic excited states (S 1 -S 4 ) in gas phase and upon solvation were studied. Charge transfer values as function of the torsion angle between the donor group (dimethylamine) and the acceptor moiety (benzonitrile) were explicitly computed. Potential energy curves were also obtained. The algebraic diagrammatic construction method at the second-order [ADC(2)] ab initio wave function was employed. Three solvents of increased polarities (benzene, DMSO and water) were investigated using discrete (average solvent electrostatic configuration - ASEC) and continuum (conductor-like screening model - COSMO) models. The results for the S 3 and S 4 excited states and the S 1 -S 4 charge transfer curves were not previously available in the literature. Electronic gas phase and solvent vertical spectra are in good agreement with previous theoretical and experimental results. In the twisted (90°) geometry the optical oscillator strengths have negligible values even for the S 2 bright state. Potential energy curves show two distinct pairs of curves intersecting at decreasing angles or not crossing in the more polar solvents. Charge transfer and electric dipole values allowed the rationalization of these results. The former effects are mostly independent of the solvent model and polarity. Although COSMO and ASEC solvent models mostly lead to similar results, there is an important difference: some crossings of the excitation energy curves appear only in the ASEC solvation model, which has important implications to the photochemistry of DMABN. Copyright © 2018 Elsevier B.V. All rights reserved.

  9. Introduction to continuum mechanics

    CERN Document Server

    Rubin, David; Lai, W Michael

    1994-01-01

    Continuum mechanics studies the response of materials to different loading conditions. The concept of tensors is introduced through the idea of linear transformation in a self-contained chapter, and the interrelation of direct notation, indicial notation and matrix operations is clearly presented. A wide range of idealized materials are considered through simple static and dynamic problems, and the book contains an abundance of illustrative examples and problems, many with solutions. Through the addition of more advanced material (solution of classical elasticity problems, constitutive e

  10. Temperature distribution in the reactive jet of water vapor and liquid sodium - contribution to wastage modelling

    International Nuclear Information System (INIS)

    Roger, F.; Park, K.Y.; Carreau, J.L.; Gbahoue, L.; Hobbes, P.

    1984-08-01

    The possibility of water vapor leaks across the wall of one or more of the heat exchanger tubes in the steam generator constitutes one of the important problems of safety of the Fast Breeder Reactors cooled by sodium. The jet thus formed can, in fact, destroy the neighbouring tubes. The hydrodynamic, chemical and thermal factors play an important role in this phenomenon and only the last-mentionned will be studied here. The use of the integral method of analysis, complemented by an experimental study, shows that the temperature profiles are Gaussian; if the maximum temperature is less than that of the boiling point of sodium, i.e. 1155 K, and for steam flow rates less than 0,5g/s, the temperature profiles can be represented by the error function, and an approximate equation gives the difference in temperature between the jet axis and the radical far-field

  11. A two-dimensional continuum model of biofilm growth incorporating fluid flow and shear stress based detachment

    KAUST Repository

    Duddu, Ravindra; Chopp, David L.; Moran, Brian

    2009-01-01

    of the biofilm. The model considers fluid flow around the biofilm surface, the advection-diffusion and reaction of substrate, variable biomass volume fraction and erosion due to the interfacial shear stress at the biofilm-fluid interface. The key assumptions

  12. Symposium on Continuum Models and Discrete Systems (6th) Held in Dijon, France on June 26 - 29, 1989

    Science.gov (United States)

    1986-01-01

    France), the Symposium is organized with the financial aid of. CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE, (Odpartement des Sciences Physiques pour...University of :-oznaa, instituite of Building Structures, Iroznan, ioland Phenomenological models of the creep damage and creep rupture of solids are

  13. Continuum Model for Decontamination of Chemical Warfare Agent from a Rubbery Polymer using the Maxwell-Stefan Formulation

    Science.gov (United States)

    Varady, Mark; Bringuier, Stefan; Pearl, Thomas; Stevenson, Shawn; Mantooth, Brent

    Decontamination of polymers exposed to chemical warfare agents (CWA) often proceeds by application of a liquid solution. Absorption of some decontaminant components proceed concurrently with extraction of the CWA, resulting in multicomponent diffusion in the polymer. In this work, the Maxwell-Stefan equations were used with the Flory-Huggins model of species activity to mathematically describe the transport of two species within a polymer. This model was used to predict the extraction of the nerve agent O-ethyl S-[2(diisopropylamino)ethyl] methylphosphonothioate (VX) from a silicone elastomer into both water and methanol. Comparisons with experimental results show good agreement with minimal fitting of model parameters from pure component uptake data. Reaction of the extracted VX with sodium hydroxide in the liquid-phase was also modeled and used to predict the overall rate of destruction of VX. Although the reaction proceeds more slowly in the methanol-based solution compared to the aqueous solution, the extraction rate is faster due to increasing VX mobility as methanol absorbs into the silicone, resulting in an overall faster rate of VX destruction.

  14. Defining and testing a granular continuum element

    Energy Technology Data Exchange (ETDEWEB)

    Rycroft, Chris H.; Kamrin, Ken; Bazant, Martin Z.

    2007-12-03

    Continuum mechanics relies on the fundamental notion of amesoscopic volume "element" in which properties averaged over discreteparticles obey deterministic relationships. Recent work on granularmaterials suggests a continuum law may be inapplicable, revealinginhomogeneities at the particle level, such as force chains and slow cagebreaking. Here, we analyze large-scale Discrete-Element Method (DEM)simulations of different granular flows and show that a "granularelement" can indeed be defined at the scale of dynamical correlations,roughly three to five particle diameters. Its rheology is rather subtle,combining liquid-like dependence on deformation rate and solid-likedependence on strain. Our results confirm some aspects of classicalplasticity theory (e.g., coaxiality of stress and deformation rate),while contradicting others (i.e., incipient yield), and can guide thedevelopment of more realistic continuum models.

  15. Three-dimensional vapor intrusion modeling approach that combines wind and stack effects on indoor, atmospheric, and subsurface domains.

    Science.gov (United States)

    Shirazi, Elham; Pennell, Kelly G

    2017-12-13

    Vapor intrusion (IV) exposure risks are difficult to characterize due to the role of atmospheric, building and subsurface processes. This study presents a three-dimensional VI model that extends the common subsurface fate and transport equations to incorporate wind and stack effects on indoor air pressure, building air exchange rate (AER) and indoor contaminant concentration to improve VI exposure risk estimates. The model incorporates three modeling programs: (1) COMSOL Multiphysics to model subsurface fate and transport processes, (2) CFD0 to model atmospheric air flow around the building, and (3) CONTAM to model indoor air quality. The combined VI model predicts AER values, zonal indoor air pressures and zonal indoor air contaminant concentrations as a function of wind speed, wind direction and outdoor and indoor temperature. Steady state modeling results for a single-story building with a basement demonstrate that wind speed, wind direction and opening locations in a building play important roles in changing the AER, indoor air pressure, and indoor air contaminant concentration. Calculated indoor air pressures ranged from approximately -10 Pa to +4 Pa depending on weather conditions and building characteristics. AER values, mass entry rates and indoor air concentrations vary depending on weather conditions and building characteristics. The presented modeling approach can be used to investigate the relationship between building features, AER, building pressures, soil gas concentrations, indoor air concentrations and VI exposure risks.

  16. Modeling vapor liquid equilibrium of ionic liquids + gas binary systems at high pressure with cubic equations of state

    Directory of Open Access Journals (Sweden)

    A. C. D. Freitas

    2013-03-01

    Full Text Available Ionic liquids (IL have been described as novel environmentally benign solvents because of their remarkable characteristics. Numerous applications of these solvents continue to grow at an exponential rate. In this work, high pressure vapor liquid equilibria for 17 different IL + gas binary systems were modeled at different temperatures with Peng-Robinson (PR and Soave-Redlich-Kwong (SRK equations of state, combined with the van der Waals mixing rule with two binary interaction parameters (vdW-2. The experimental data were taken from the literature. The optimum binary interaction parameters were estimated by minimization of an objective function based on the average absolute relative deviation of liquid and vapor phases, using the modified Simplex algorithm. The solubilities of all gases studied in this work decrease as the temperature increases and increase with increasing pressure. The correlated results were highly satisfactory, with average absolute relative deviations of 2.10% and 2.25% for PR-vdW-2 and SRK-vdW-2, respectively.

  17. Solvent effect on the intermolecular proton transfer of the Watson and Crick guanine-cytosine and adenine-thymine base pairs: a polarizable continuum model study.

    Science.gov (United States)

    Romero, Eduardo E; Hernandez, Florencio E

    2018-01-03

    Herein we present our results on the study of the double proton transfer (DPT) mechanism in the adenine-thymine (AT) and guanine-cytosine (GC) base pairs, both in gas phase and in solution. The latter was modeled using the polarizable continuum method (PCM) in different solvents. According to our DFT calculations, the DPT may occur for both complexes in a stepwise mechanism in condensate phase. In gas phase only the GC base pair exhibits a concerted DPT mechanism. Using the Wigner's tunneling corrections to the transition state theory we demonstrate that such corrections are important for the prediction of the rate constants of both systems in gas and in condensate phase. We also show that (i) as the polarity of the medium decreases the equilibrium constant of the DPT reaction increases in both complexes, and (ii) that the equilibrium constant in the GC complex is four orders of magnitude larger than in AT. This observation suggests that the spontaneous mutations in DNA base pairs are more probable in GC than in AT.

  18. Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model.

    Science.gov (United States)

    Yu, Xue-Fang; Yamazaki, Shohei; Taketsugu, Tetsuya

    2017-08-30

    Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method. Excited-state potential energy profiles along the reaction paths in a locally excited (LE) state and a charge transfer (CT) state were calculated using the polarizable continuum model (PCM) to include the solvent effect. A series of non-polar and polar solvents with different dielectric constants were used to examine the polarity effect on the ESDPT mechanism. The present results suggest that in a non-polar solvent and a polar solvent with a small dielectric constant, ESDPT follows a concerted mechanism, similar to the case in the gas phase. In a polar solvent with a relatively large dielectric constant, however, ESDPT is likely to follow a stepwise mechanism via a stable zwitterionic intermediate in the LE state on the adiabatic potential energy surface, although inclusion of zero-point vibrational energy (ZPE) corrections again suggests the concerted mechanism. In the meantime, the stepwise reaction path involving the CT state with neutral intermediates is also examined, and is found to be less competitive than the concerted or stepwise path in the LE state in both non-polar and polar solvents. The present study provides a new insight into the experimental controversy of the ESDPT mechanism of the 7AI dimer in a solution.

  19. Continuum Thinking and the Contexts of Personal Information Management

    Science.gov (United States)

    Huvila, Isto; Eriksen, Jon; Häusner, Eva-Maria; Jansson, Ina-Maria

    2014-01-01

    Introduction: Recent personal information management literature has underlined the significance of the contextuality of personal information and its use. The present article discusses the applicability of the records continuum model and its generalisation, continuum thinking, as a theoretical framework for explicating the overlap and evolution of…

  20. X-Ray Quasi-periodic Oscillations in the Lense–Thirring Precession Model. I. Variability of Relativistic Continuum

    Science.gov (United States)

    You, Bei; Bursa, Michal; Życki, Piotr T.

    2018-05-01

    We develop a Monte Carlo code to compute the Compton-scattered X-ray flux arising from a hot inner flow that undergoes Lense–Thirring precession. The hot flow intercepts seed photons from an outer truncated thin disk. A fraction of the Comptonized photons will illuminate the disk, and the reflected/reprocessed photons will contribute to the observed spectrum. The total spectrum, including disk thermal emission, hot flow Comptonization, and disk reflection, is modeled within the framework of general relativity, taking light bending and gravitational redshift into account. The simulations are performed in the context of the Lense–Thirring precession model for the low-frequency quasi-periodic oscillations, so the inner flow is assumed to precess, leading to periodic modulation of the emitted radiation. In this work, we concentrate on the energy-dependent X-ray variability of the model and, in particular, on the evolution of the variability during the spectral transition from hard to soft state, which is implemented by the decrease of the truncation radius of the outer disk toward the innermost stable circular orbit. In the hard state, where the Comptonizing flow is geometrically thick, the Comptonization is weakly variable with a fractional variability amplitude of ≤10% in the soft state, where the Comptonizing flow is cooled down and thus becomes geometrically thin, the fractional variability of the Comptonization is highly variable, increasing with photon energy. The fractional variability of the reflection increases with energy, and the reflection emission for low spin is counterintuitively more variable than the one for high spin.

  1. The self- and foreign-absorption continua of water vapor by cavity ring-down spectroscopy near 2.35 μm.

    Science.gov (United States)

    Mondelain, D; Vasilchenko, S; Čermák, P; Kassi, S; Campargue, A

    2015-07-21

    The room temperature self- and foreign-continua of water vapor have been measured near 4250 cm(-1) with a newly developed high sensitivity cavity ring down spectrometer (CRDS). The typical sensitivity of the recordings is αmin≈ 6 × 10(-10) cm(-1) which is two orders of magnitude better than previous Fourier transform spectroscopy (FTS) measurements in the spectral region. The investigated spectral interval is located in the low energy range of the important 2.1 μm atmospheric transparency window. Self-continuum cross-sections, CS, were retrieved from the quadratic dependence of the spectrum base line level measured for different water vapor pressures between 0 and 15 Torr, after subtraction of the local water monomer lines contribution calculated using HITRAN2012 line parameters. The CS values were determined with 5% accuracy for four spectral points between 4249.2 and 4257.3 cm(-1). Their values of about 3.2 × 10(-23) cm(2) molecule(-1) atm(-1) are found 20% higher than predicted by the MT_CKD V2.5 model but two times weaker than reported in the literature using FTS. The foreign-continuum was evaluated by injecting various amounts of synthetic air in the CRDS cell while keeping the initial water vapor partial pressure constant. The foreign-continuum cross-section, CF, was retrieved from a linear fit of the spectrum base line level versus the air pressure. The obtained CF values are larger by a factor of 4.5 compared to the MT_CKD values and smaller by a factor of 1.7 compared to previous FTS values. As a result, for an atmosphere at room temperature with 60% relative humidity, the foreign-continuum contribution to the water continuum near 4250 cm(-1) is found to be on the same order as the self-continuum contribution.

  2. Two-Phase Acto-Cytosolic Fluid Flow in a Moving Keratocyte: A 2D Continuum Model.

    Science.gov (United States)

    Nikmaneshi, M R; Firoozabadi, B; Saidi, M S

    2015-09-01

    The F-actin network and cytosol in the lamellipodia of crawling cells flow in a centripetal pattern and spout-like form, respectively. We have numerically studied this two-phase flow in the realistic geometry of a moving keratocyte. Cytosol has been treated as a low viscosity Newtonian fluid flowing through the high viscosity porous medium of F-actin network. Other involved phenomena including myosin activity, adhesion friction, and interphase interaction are also discussed to provide an overall view of this problem. Adopting a two-phase coupled model by myosin concentration, we have found new accurate perspectives of acto-cytosolic flow and pressure fields, myosin distribution, as well as the distribution of effective forces across the lamellipodia of a keratocyte with stationary shape. The order of magnitude method is also used to determine the contribution of forces in the internal dynamics of lamellipodia.

  3. Scaling versus asymptotic scaling in the non-linear σ-model in 2D. Continuum version

    International Nuclear Information System (INIS)

    Flyvbjerg, H.

    1990-01-01

    The two-point function of the O(N)-symmetric non-linear σ-model in two dimensions is large-N expanded and renormalized, neglecting terms of O(1/N 2 ). At finite cut-off, universal, analytical expressions relate the magnetic susceptibility and the dressed mass to the bare coupling. Removing the cut-off, a similar relation gives the renormalized coupling as a function of the mass gap. In the weak-coupling limit these relations reproduce the results of renormalization group improved weak-coupling perturbation theory to two-loop order. The constant left unknown, when the renormalization group is integrated, is determined here. The approach to asymptotic scaling is studied for various values of N. (orig.)

  4. Multi-component vapor-liquid equilibrium model for LES of high-pressure fuel injection and application to ECN Spray A

    NARCIS (Netherlands)

    Matheis, Jan; Hickel, S.

    2018-01-01

    We present and evaluate a two-phase model for Eulerian large-eddy simulations (LES) of liquid-fuel injection and mixing at high pressure. The model is based on cubic equations of state and vapor-liquid equilibrium calculations and can represent the coexistence of supercritical states and

  5. Thermally activated vapor bubble nucleation: The Landau-Lifshitz-Van der Waals approach

    Science.gov (United States)

    Gallo, Mirko; Magaletti, Francesco; Casciola, Carlo Massimo

    2018-05-01

    Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at an atomistic level of detail. In this work a powerful approach, based on a continuum diffuse interface modeling of the two-phase fluid embedded with thermal fluctuations (fluctuating hydrodynamics), is exploited to study the nucleation process in homogeneous conditions, evaluating the bubble nucleation rates and following the long-term dynamics of the metastable system, up to the bubble coalescence and expansion stages. In comparison with more classical approaches, this methodology allows us on the one hand to deal with much larger systems observed for a much longer time than possible with even the most advanced atomistic models. On the other, it extends continuum formulations to thermally activated processes, impossible to deal with in a purely determinist setting.

  6. Correlates of biological soil crust abundance across a continuum of spatial scales: Support for a hierarchical conceptual model

    Science.gov (United States)

    Bowker, M.A.; Belnap, J.; Davidson, D.W.; Goldstein, H.

    2006-01-01

    1. Desertification negatively impacts a large proportion of the global human population and > 30% of the terrestrial land surface. Better methods are needed to detect areas that are at risk of desertification and to ameliorate desertified areas. Biological soil crusts are an important soil lichen-moss-microbial community that can be used toward these goals, as (i) bioindicators of desertification damage and (ii) promoters of soil stability and fertility. 2. We identified environmental factors that correlate with soil crust occurrence on the landscape and might be manipulated to assist recovery of soil crusts in degraded areas. We conducted three studies on the Colorado Plateau, USA, to investigate the hypotheses that soil fertility [particularly phosphorus (P), manganese (Mn) and zinc (Zn)] and/or moisture limit soil crust lichens and mosses at four spatial scales. 3. In support of the soil fertility hypothesis, we found that lichen-moss crusts were positively correlated with several nutrients [Mn, Zn, potassium (K) and magnesium (Mg) were most consistent] at three of four spatial scales ranging from 3.5 cm2 in area to c. 800 km2. In contrast, P was negatively correlated with lichen-moss crusts at three scales. 4. Community composition varied with micro-aspect on ridges in the soil crust. Three micro-aspects [north-north-west (NNW), east-north-east (ENE) and TOP] supported greater lichen and moss cover than the warmer, windward and more xeric micro-aspects [west-south-west (WSW) and south-south-east (SSE)]. This pattern was poorly related to soil fertility; rather, it was consistent with the moisture limitation hypothesis. 5. Synthesis and application. Use of crusts as desertification bioindicators requires knowledge of a site's potential for crust cover in the absence of desertification. We present a multi-scale model of crust potential as a function of site properties. Future quantitative studies can use this model to guide sampling efforts. Also, our results

  7. Heat of vaporization spectrometer

    International Nuclear Information System (INIS)

    Edwards, D. Jr.

    1978-01-01

    Multilayer desorption measurements of various substances adsorbed on a stainless steel substrate are found to exhibit desorption profiles consistent with a zeroth order desorption model. The singleness of the desorption transients together with their narrow peak widths makes the technique ideally suited for a heat of vaporization spectrometer for either substance analysis or identification

  8. Accurate Theoretical Methane Line Lists in the Infrared up to 3000 K and Quasi-continuum Absorption/Emission Modeling for Astrophysical Applications

    Energy Technology Data Exchange (ETDEWEB)

    Rey, Michael; Tyuterev, Vladimir G. [Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, BP 1039, F-51687, Reims Cedex 2 (France); Nikitin, Andrei V., E-mail: michael.rey@univ-reims.fr [Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, SB RAS, 634055 Tomsk (Russian Federation)

    2017-10-01

    Modeling atmospheres of hot exoplanets and brown dwarfs requires high- T databases that include methane as the major hydrocarbon. We report a complete theoretical line list of {sup 12}CH{sub 4} in the infrared range 0–13,400 cm{sup −1} up to T {sub max} = 3000 K computed via a full quantum-mechanical method from ab initio potential energy and dipole moment surfaces. Over 150 billion transitions were generated with the lower rovibrational energy cutoff 33,000 cm{sup −1} and intensity cutoff down to 10{sup −33} cm/molecule to ensure convergent opacity predictions. Empirical corrections for 3.7 million of the strongest transitions permitted line position accuracies of 0.001–0.01 cm{sup −1}. Full data are partitioned into two sets. “Light lists” contain strong and medium transitions necessary for an accurate description of sharp features in absorption/emission spectra. For a fast and efficient modeling of quasi-continuum cross sections, billions of tiny lines are compressed in “super-line” libraries according to Rey et al. These combined data will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru), which provides a user-friendly interface for simulations of absorption coefficients, cross-sectional transmittance, and radiance. Comparisons with cold, room, and high- T experimental data show that the data reported here represent the first global theoretical methane lists suitable for high-resolution astrophysical applications.

  9. Mechanisms of chemical vapor generation by aqueous tetrahydridoborate. Recent developments toward the definition of a more general reaction model

    Science.gov (United States)

    D'Ulivo, Alessandro

    2016-05-01

    A reaction model describing the reactivity of metal and semimetal species with aqueous tetrahydridoborate (THB) has been drawn taking into account the mechanism of chemical vapor generation (CVG) of hydrides, recent evidences on the mechanism of interference and formation of byproducts in arsane generation, and other evidences in the field of the synthesis of nanoparticles and catalytic hydrolysis of THB by metal nanoparticles. The new "non-analytical" reaction model is of more general validity than the previously described "analytical" reaction model for CVG. The non-analytical model is valid for reaction of a single analyte with THB and for conditions approaching those typically encountered in the synthesis of nanoparticles and macroprecipitates. It reduces to the previously proposed analytical model under conditions typically employed in CVG for trace analysis (analyte below the μM level, borane/analyte ≫ 103 mol/mol, no interference). The non-analytical reaction model is not able to explain all the interference effects observed in CVG, which can be achieved only by assuming the interaction among the species of reaction pathways of different analytical substrates. The reunification of CVG, the synthesis of nanoparticles by aqueous THB and the catalytic hydrolysis of THB inside a common frame contribute to rationalization of the complex reactivity of aqueous THB with metal and semimetal species.

  10. Continuum gauge theories

    International Nuclear Information System (INIS)

    Stora, R.

    1976-09-01

    The mathematics of gauge fields and some related concepts are discussed: some corrections on the principal fiber bundles emphasize the idea that the present formulation of continuum theories is incomplete. The main ingredients used through the construction of the renormalized perturbation series are then described: the Faddeev Popov argument, and the Faddeev Popov Lagrangian; the Slavnov symmetry and the nature of the Faddeev Popov ghost fields; the Slavnov identity, with an obstruction: the Adler Bardeen anomaly, and its generalization to the local cohomology of the gauge Lie algebra. Some smooth classical configurations of gauge fields which ought to play a prominent role in the evaluation of the functional integral describing the theory are also reviewed

  11. Alfven continuum with toroidicity

    International Nuclear Information System (INIS)

    Riyopoulos, S.; Mahajan, S.M.

    1985-06-01

    The symmetry property of the MHD wave propagation operator is utilized to express the toroidal eigenmodes as a superposition of the mutually orthogonal cylindrical modes. Because of the degeneracy among cylindrical modes with the same frequency but resonant surfaces of different helicity the toroidal perturbation produces a zeroth order mixing of the above modes. The toroidal eigenmodes of frequency ω 0 2 have multiple resonant surfaces, with each surface shifted relative to its cylindrical position and carrying a multispectral content. Thus a single helicity toroidal antenna of frequency ω 0 couples strongly to all different helicity resonant surfaces with matching local Alfven frequency. Zeroth order coupling between modes in the continuum and global Alfven modes also results from toroidicity and degeneracy. Our perturbation technique is the MHD counterpart of the quantum mechanical methods and is applicable through the entire range of the MHD spectrum

  12. Mobile vapor recovery and vapor scavenging unit

    International Nuclear Information System (INIS)

    Stokes, C.A.; Steppe, D.E.

    1991-01-01

    This patent describes a mobile anti- pollution apparatus, for the recovery of hydrocarbon emissions. It comprises a mobile platform upon which is mounted a vapor recovery unit for recovering vapors including light hydrocarbons, the vapor recovery unit having an inlet and an outlet end, the inlet end adapted for coupling to an external source of hydrocarbon vapor emissions to recover a portion of the vapors including light hydrocarbons emitted therefrom, and the outlet end adapted for connection to a means for conveying unrecovered vapors to a vapor scavenging unit, the vapor scavenging unit comprising an internal combustion engine adapted for utilizing light hydrocarbon in the unrecovered vapors exiting from the vapor recovery unit as supplemental fuel

  13. Experimental Validation of the Simulation Model of a DOAS Equipped with a Desiccant Wheel and a Vapor Compression Refrigeration System

    Directory of Open Access Journals (Sweden)

    Pedro J. Martínez

    2017-09-01

    Full Text Available A dedicated outdoor air system (DOAS can be designed to supply 100% of the outside air and meet the latent load of the room with dry air. The objectives of this study were to develop a model of a DOAS equipped with a desiccant wheel and a vapor-compression refrigeration system, build a prototype, validate the model with experimental data, and gain knowledge about the system operation. The test facility was designed with the desiccant wheel downstream of the cooling coil to take advantage of the operating principles of cooling coils and desiccants. A model of the DOAS was developed in the TRNSYS environment. The root mean standard error (RMSE was used for model validation by comparing the measured air and refrigerant properties with the corresponding calculated values. The results obtained with the developed model showed that the DOAS was able to maintain an indoor humidity ratio depending on outdoor conditions. Laboratory tests were also used to investigate the effect of changes in the regeneration air temperature and the process airflow rate on the process air humidity ratio at the outlet of the wheel. The results are consistent with the technical literature.

  14. Continuum limbed robots for locomotion

    Science.gov (United States)

    Mutlu, Alper

    This thesis focuses on continuum robots based on pneumatic muscle technology. We introduce a novel approach to use these muscles as limbs of lightweight legged robots. The flexibility of the continuum legs of these robots offers the potential to perform some duties that are not possible with classical rigid-link robots. Potential applications are as space robots in low gravity, and as cave explorer robots. The thesis covers the fabrication process of continuum pneumatic muscles and limbs. It also provides some new experimental data on this technology. Afterwards, the designs of two different novel continuum robots - one tripod, one quadruped - are introduced. Experimental data from tests using the robots is provided. The experimental results are the first published example of locomotion with tripod and quadruped continuum legged robots. Finally, discussion of the results and how far this technology can go forward is presented.

  15. Continuum mechanics of anisotropic materials

    CERN Document Server

    Cowin, Stephen C

    2013-01-01

    Continuum Mechanics of Anisotropic Materials(CMAM) presents an entirely new and unique development of material anisotropy in the context of an appropriate selection and organization of continuum mechanics topics. These features will distinguish this continuum mechanics book from other books on this subject. Textbooks on continuum mechanics are widely employed in engineering education, however, none of them deal specifically with anisotropy in materials. For the audience of Biomedical, Chemical and Civil Engineering students, these materials will be dealt with more frequently and greater accuracy in their analysis will be desired. Continuum Mechanics of Anisotropic Materials' author has been a leader in the field of developing new approaches for the understanding of anisotropic materials.

  16. Continuum robots and underactuated grasping

    Directory of Open Access Journals (Sweden)

    N. Giri

    2011-02-01

    Full Text Available We discuss the capabilities of continuum (continuous backbone robot structures in the performance of under-actuated grasping. Continuum robots offer the potential of robust grasps over a wide variety of object classes, due to their ability to adapt their shape to interact with the environment via non-local continuum contact conditions. Furthermore, this capability can be achieved with simple, low degree of freedom hardware. However, there are practical issues which currently limit the application of continuum robots to grasping. We discuss these issues and illustrate via an experimental continuum grasping case study.

    This paper was presented at the IFToMM/ASME International Workshop on Underactuated Grasping (UG2010, 19 August 2010, Montréal, Canada.

  17. Use of biocidal products (insect sprays and electro-vaporizer) in indoor areas--exposure scenarios and exposure modeling.

    Science.gov (United States)

    Berger-Preiss, Edith; Koch, Wolfgang; Gerling, Susanne; Kock, Heiko; Appel, Klaus E

    2009-09-01

    Five commercially available insect sprays were applied in a model room. Spraying was performed in accordance with the manufacturers' instructions and in an overdosed manner in order to simulate worst-case conditions or an unforeseeable misuse. In addition, we examined electro-vaporizers. The Respicon aerosol monitoring system was applied to determine inhalation exposure. During normal spraying (10 seconds) and during the following 2-3 minutes, exposure concentrations ranged from 70 to 590 microg/m3 for the pyrethroids tetramethrin, d-phenothrin, cyfluthrin, bioallethrin, and the pyrethrins. Calculated inhalable doses were 2-16 microg. A concentration of approximately 850 microg chlorpyrifos/m(3) (inhalable dose: approximately 20 microg) was determined when the "Contra insect fly spray" was applied. Highest exposure concentrations (1100-2100 microg/m3) were measured for piperonyl butoxide (PBO), corresponding to an inhalation intake of 30-60microg. When simulating worst-case conditions, exposure concentrations of 200-3400microg/m3 and inhalable doses of 10-210microg were determined for the various active substances. Highest concentrations (4800-8000 microg/m3) were measured for PBO (inhalable: 290-480 microg). By applying the electro-vaporizer "Nexa Lotte" plug-in mosquito killer concentrations for d-allethrin were in the range of 5-12microg/m3 and 0.5-2 microg/m3 for PBO while with the "Paral" plug-in mosquito killer concentrations of 0.4-5microg/m3 for pyrethrins and 1-7 microg/m3 for PBO were measured. Potential dermal exposures were determined using exposure pads. Between 80 and 1000microg active substance (tetramethrin, phenothrin, cyfluthrin, bioallethrin, pyrethrins, chlorpyrifos) were deposited on the clothing of the total body surface area of the spray user. Highest levels (up to 3000 microg) were determined for PBO. Worst-case uses of the sprays led to 5-9 times higher concentrations. Also a 2-hour stay nearby an operating electro-vaporizer led to a

  18. Empirical model for mean temperature for Indian zone and estimation of precipitable water vapor from ground based GPS measurements

    Directory of Open Access Journals (Sweden)

    C. Suresh Raju

    2007-10-01

    Full Text Available Estimation of precipitable water (PW in the atmosphere from ground-based Global Positioning System (GPS essentially involves modeling the zenith hydrostatic delay (ZHD in terms of surface Pressure (Ps and subtracting it from the corresponding values of zenith tropospheric delay (ZTD to estimate the zenith wet (non-hydrostatic delay (ZWD. This further involves establishing an appropriate model connecting PW and ZWD, which in its simplest case assumed to be similar to that of ZHD. But when the temperature variations are large, for the accurate estimate of PW the variation of the proportionality constant connecting PW and ZWD is to be accounted. For this a water vapor weighted mean temperature (Tm has been defined by many investigations, which has to be modeled on a regional basis. For estimating PW over the Indian region from GPS data, a region specific model for Tm in terms of surface temperature (Ts is developed using the radiosonde measurements from eight India Meteorological Department (IMD stations spread over the sub-continent within a latitude range of 8.5°–32.6° N. Following a similar procedure Tm-based models are also evolved for each of these stations and the features of these site-specific models are compared with those of the region-specific model. Applicability of the region-specific and site-specific Tm-based models in retrieving PW from GPS data recorded at the IGS sites Bangalore and Hyderabad, is tested by comparing the retrieved values of PW with those estimated from the altitude profile of water vapor measured using radiosonde. The values of ZWD estimated at 00:00 UTC and 12:00 UTC are used to test the validity of the models by estimating the PW using the models and comparing it with those obtained from radiosonde data. The region specific Tm-based model is found to be in par with if not better than a

  19. Investigation of nucleation kinetics in H2SO4 vapor through modeling of gas phase kinetics coupled with particle dynamics

    Science.gov (United States)

    Carlsson, Philip T. M.; Zeuch, Thomas

    2018-03-01

    We have developed a new model utilizing our existing kinetic gas phase models to simulate experimental particle size distributions emerging in dry supersaturated H2SO4 vapor homogeneously produced by rapid oxidation of SO2 through stabilized Criegee-Intermediates from 2-butene ozonolysis. We use a sectional method for simulating the particle dynamics. The particle treatment in the model is based on first principles and takes into account the transition from the kinetic to the diffusion-limited regime. It captures the temporal evolution of size distributions at the end of the ozonolysis experiment well, noting a slight underrepresentation of coagulation effects for larger particle sizes. The model correctly predicts the shape and the modes of the experimentally observed particle size distributions. The predicted modes show an extremely high sensitivity to the H2SO4 evaporation rates of the initially formed H2SO4 clusters (dimer to pentamer), which were arbitrarily restricted to decrease exponentially with increasing cluster size. In future, the analysis presented in this work can be extended to allow a direct validation of quantum chemically predicted stabilities of small H2SO4 clusters, which are believed to initiate a significant fraction of atmospheric new particle formation events. We discuss the prospects and possible limitations of the here presented approach.

  20. Assessing the ability of isotope-enabled General Circulation Models to simulate the variability of Iceland water vapor isotopic composition

    Science.gov (United States)

    Erla Sveinbjornsdottir, Arny; Steen-Larsen, Hans Christian; Jonsson, Thorsteinn; Ritter, Francois; Riser, Camilla; Messon-Delmotte, Valerie; Bonne, Jean Louis; Dahl-Jensen, Dorthe

    2014-05-01

    During the fall of 2010 we installed an autonomous water vapor spectroscopy laser (Los Gatos Research analyzer) in a lighthouse on the Southwest coast of Iceland (63.83°N, 21.47°W). Despite initial significant problems with volcanic ash, high wind, and attack of sea gulls, the system has been continuously operational since the end of 2011 with limited down time. The system automatically performs calibration every 2 hours, which results in high accuracy and precision allowing for analysis of the second order parameter, d-excess, in the water vapor. We find a strong linear relationship between d-excess and local relative humidity (RH) when normalized to SST. The observed slope of approximately -45 o/oo/% is similar to theoretical predictions by Merlivat and Jouzel [1979] for smooth surface, but the calculated intercept is significant lower than predicted. Despite this good linear agreement with theoretical calculations, mismatches arise between the simulated seasonal cycle of water vapour isotopic composition using LMDZiso GCM nudged to large-scale winds from atmospheric analyses, and our data. The GCM is not able to capture seasonal variations in local RH, nor seasonal variations in d-excess. Based on daily data, the performance of LMDZiso to resolve day-to-day variability is measured based on the strength of the correlation coefficient between observations and model outputs. This correlation coefficient reaches ~0.8 for surface absolute humidity, but decreases to ~0.6 for δD and ~0.45 d-excess. Moreover, the magnitude of day-to-day humidity variations is also underestimated by LMDZiso, which can explain the underestimated magnitude of isotopic depletion. Finally, the simulated and observed d-excess vs. RH has similar slopes. We conclude that the under-estimation of d-excess variability may partly arise from the poor performance of the humidity simulations.