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Sample records for hard-sphere model

  1. Supercooled liquid dynamics for the charged hard-sphere model

    International Nuclear Information System (INIS)

    Lai, S.K.; Chang, S.Y.

    1994-08-01

    We study the dynamics of supercooled liquid and the liquid-glass transition by applying the mode coupling theory to the charged hard-sphere model. By exploiting the two independent parameters inherent in the charged hard-sphere system we examine structurally the subtle and competitive role played by the short-range hard-core correlation and the long-range Coulomb tail. It is found in this work that the long-range Coulombic charge factor effect is generally a less effective contribution to structure when the plasma parameter is less than 500 and becomes dominant when it is greater thereof. To extend our understanding of the supercooled liquid and the liquid-glass transition, an attempt is made to calculate and to give physical relevance to the mode-coupling parameters which are frequently used as mere fitting parameters in analysis of experiments on supercooled liquid systems. This latter information enables us to discuss the possible application of the model to a realistic system. (author). 22 refs, 4 figs

  2. Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

    Science.gov (United States)

    Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

    2013-12-01

    Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic

  3. The phase behavior of a hard sphere chain model of a binary n-alkane mixture

    International Nuclear Information System (INIS)

    Malanoski, A. P.; Monson, P. A.

    2000-01-01

    Monte Carlo computer simulations have been used to study the solid and fluid phase properties as well as phase equilibrium in a flexible, united atom, hard sphere chain model of n-heptane/n-octane mixtures. We describe a methodology for calculating the chemical potentials for the components in the mixture based on a technique used previously for atomic mixtures. The mixture was found to conform accurately to ideal solution behavior in the fluid phase. However, much greater nonidealities were seen in the solid phase. Phase equilibrium calculations indicate a phase diagram with solid-fluid phase equilibrium and a eutectic point. The components are only miscible in the solid phase for dilute solutions of the shorter chains in the longer chains. (c) 2000 American Institute of Physics

  4. Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension.

    Science.gov (United States)

    Richard, David; Speck, Thomas

    2018-06-14

    Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.

  5. Coordinated Hard Sphere Mixture (CHaSM): A fast approximate model for oxide and silicate melts at extreme conditions

    Science.gov (United States)

    Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

    2015-12-01

    Recent first-principles calculations (e.g. Stixrude, 2009; de Koker, 2013), shock-wave experiments (Mosenfelder, 2009), and diamond-anvil cell investigations (Sanloup, 2013) indicate that silicate melts undergo complex structural evolution at high pressure. The observed increase in cation-coordination (e.g. Karki, 2006; 2007) induces higher compressibilities and lower adiabatic thermal gradients in melts as compared with their solid counterparts. These properties are crucial for understanding the evolution of impact-generated magma oceans, which are dominated by the poorly understood behavior of silicates at mantle pressures and temperatures (e.g. Stixrude et al. 2009). Probing these conditions is difficult for both theory and experiment, especially given the large compositional space (MgO-SiO2-FeO-Al2O3-etc). We develop a new model to understand and predict the behavior of oxide and silicate melts at extreme P-T conditions (Wolf et al., 2015). The Coordinated Hard Sphere Mixture (CHaSM) extends the Hard Sphere mixture model, accounting for the range of coordination states for each cation in the liquid. Using approximate analytic expressions for the hard sphere model, this fast statistical method compliments classical and first-principles methods, providing accurate thermodynamic and structural property predictions for melts. This framework is applied to the MgO system, where model parameters are trained on a collection of crystal polymorphs, producing realistic predictions of coordination evolution and the equation of state of MgO melt over a wide P-T range. Typical Mg-coordination numbers are predicted to evolve continuously from 5.25 (0 GPa) to 8.5 (250 GPa), comparing favorably with first-principles Molecular Dynamics (MD) simulations. We begin extending the model to a simplified mantle chemistry using empirical potentials (generally accurate over moderate pressure ranges, consuming classical MD calculations. This approach also sheds light on the universality

  6. The power of hard-sphere models: explaining side-chain dihedral angle distributions of Thr and Val.

    Science.gov (United States)

    Zhou, Alice Qinhua; O'Hern, Corey S; Regan, Lynne

    2012-05-16

    The energy functions used to predict protein structures typically include both molecular-mechanics and knowledge-based terms. In contrast, our approach is to develop robust physics- and geometry-based methods. Here, we investigate to what extent simple hard-sphere models can be used to predict side-chain conformations. The distributions of the side-chain dihedral angle χ(1) of Val and Thr in proteins of known structure show distinctive features: Val side chains predominantly adopt χ(1) = 180°, whereas Thr side chains typically adopt χ(1) = 60° and 300° (i.e., χ(1) = ±60° or g- and g(+) configurations). Several hypotheses have been proposed to explain these differences, including interresidue steric clashes and hydrogen-bonding interactions. In contrast, we show that the observed side-chain dihedral angle distributions for both Val and Thr can be explained using only local steric interactions in a dipeptide mimetic. Our results emphasize the power of simple physical approaches and their importance for future advances in protein engineering and design. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  7. Periodic and Aperiodic Close Packing: A Spontaneous Hard-Sphere Model.

    Science.gov (United States)

    van de Waal, B. W.

    1985-01-01

    Shows how to make close-packed models from balloons and table tennis balls to illustrate structural features of clusters and organometallic cluster-compounds (which are of great interest in the study of chemical reactions). These models provide a very inexpensive and tactile illustration of the organization of matter for concrete operational…

  8. Macromolecular diffusion in crowded media beyond the hard-sphere model.

    Science.gov (United States)

    Blanco, Pablo M; Garcés, Josep Lluís; Madurga, Sergio; Mas, Francesc

    2018-04-25

    The effect of macromolecular crowding on diffusion beyond the hard-core sphere model is studied. A new coarse-grained model is presented, the Chain Entanglement Softened Potential (CESP) model, which takes into account the macromolecular flexibility and chain entanglement. The CESP model uses a shoulder-shaped interaction potential that is implemented in the Brownian Dynamics (BD) computations. The interaction potential contains only one parameter associated with the chain entanglement energetic cost (Ur). The hydrodynamic interactions are included in the BD computations via Tokuyama mean-field equations. The model is used to analyze the diffusion of a streptavidin protein among different sized dextran obstacles. For this system, Ur is obtained by fitting the streptavidin experimental long-time diffusion coefficient Dlongversus the macromolecular concentration for D50 (indicating their molecular weight in kg mol-1) dextran obstacles. The obtained Dlong values show better quantitative agreement with experiments than those obtained with hard-core spheres. Moreover, once parametrized, the CESP model is also able to quantitatively predict Dlong and the anomalous exponent (α) for streptavidin diffusion among D10, D400 and D700 dextran obstacles. Dlong, the short-time diffusion coefficient (Dshort) and α are obtained from the BD simulations by using a new empirical expression, able to describe the full temporal evolution of the diffusion coefficient.

  9. Gelation in a model 1-component system with adhesive hard-sphere interactions

    Science.gov (United States)

    Kim, Jung Min; Eberle, Aaron; Fang, Jun; Wagner, Norman

    2012-02-01

    Colloidal dispersions can undergo a dynamical arrest of the disperse phase leading to a system with solid-like properties when either the volume fraction or the interparticle potential is varied. Systems that contain low to moderate particulate concentrations form gels whereas higher concentrations lead to glassy states in which caging by nearest neighbors can be a significant contributor to the arrested long-time dynamics. Colloid polymer mixtures have been the prevalent model system for studying the effect of attraction, where attractions are entropically driven by depletion effects, in which gelation has been shown to be a result of phase separation [1]. Using the model 1-component octadecyl coated silica nanoparticle system, Eberle et al. [2] found the gel-line to intersect the spinodal to the left of the critical point, and at higher concentrations extended toward the mode coupling theory attractive driven glass line. . We continue this study by varying the particle diameter and find quantitative differences which we explain by gravity. 1. Lu, P.J., et al., Nature, 2008. 453(7194): p. 499-504.2. Eberle, A.P.R., N.J. Wagner, and R. Castaneda-Priego, Physical Review Letters, 2011. 106(10).

  10. A variable hard sphere-based phenomenological inelastic collision model for rarefied gas flow simulations by the direct simulation Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Prasanth, P S; Kakkassery, Jose K; Vijayakumar, R, E-mail: y3df07@nitc.ac.in, E-mail: josekkakkassery@nitc.ac.in, E-mail: vijay@nitc.ac.in [Department of Mechanical Engineering, National Institute of Technology Calicut, Kozhikode - 673 601, Kerala (India)

    2012-04-01

    A modified phenomenological model is constructed for the simulation of rarefied flows of polyatomic non-polar gas molecules by the direct simulation Monte Carlo (DSMC) method. This variable hard sphere-based model employs a constant rotational collision number, but all its collisions are inelastic in nature and at the same time the correct macroscopic relaxation rate is maintained. In equilibrium conditions, there is equi-partition of energy between the rotational and translational modes and it satisfies the principle of reciprocity or detailed balancing. The present model is applicable for moderate temperatures at which the molecules are in their vibrational ground state. For verification, the model is applied to the DSMC simulations of the translational and rotational energy distributions in nitrogen gas at equilibrium and the results are compared with their corresponding Maxwellian distributions. Next, the Couette flow, the temperature jump and the Rayleigh flow are simulated; the viscosity and thermal conductivity coefficients of nitrogen are numerically estimated and compared with experimentally measured values. The model is further applied to the simulation of the rotational relaxation of nitrogen through low- and high-Mach-number normal shock waves in a novel way. In all cases, the results are found to be in good agreement with theoretically expected and experimentally observed values. It is concluded that the inelastic collision of polyatomic molecules can be predicted well by employing the constructed variable hard sphere (VHS)-based collision model.

  11. SURFACES OF HARD-SPHERE SYSTEMS

    Directory of Open Access Journals (Sweden)

    Dietrich Stoyan

    2014-07-01

    Full Text Available In various situations surfaces appear that are formed by systems of hard spheres. Examples are porous layers as surfaces of sand heaps and biofilms or fracture surfaces of concrete. The present paper considers models where a statistically homogeneous system of hard spheres with random radii is intersected by a plane and the surface is formed by the spheres with centers close to this plane. Formulae are derived for various characteristics of such surfaces: for the porosity profile, i.e. the local porosity in dependence on the distance from the section plane and for the geometry of the sphere caps that look above the section plane.It turns out that these characteristics only depend on the first-order characteristics of the sphere system, its sphere density and the sphere radius distribution.Comparison with empirically studied biofilms shows that the model is realistic.

  12. Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results

    Directory of Open Access Journals (Sweden)

    B. Hribar-Lee

    2013-01-01

    Full Text Available Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., Vol. 137, 244502 (2012. Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distributions functions are given in addition.

  13. Microstructure and macroscopic properties of polydisperse systems of hard spheres

    NARCIS (Netherlands)

    Ogarko, V.

    2014-01-01

    This dissertation describes an investigation of systems of polydisperse smooth hard spheres. This includes the development of a fast contact detection algorithm for computer modelling, the development of macroscopic constitutive laws that are based on microscopic features such as the moments of the

  14. Fundamental measure theory for hard-sphere mixtures: a review

    International Nuclear Information System (INIS)

    Roth, Roland

    2010-01-01

    Hard-sphere systems are one of the fundamental model systems of statistical physics and represent an important reference system for molecular or colloidal systems with soft repulsive or attractive interactions in addition to hard-core repulsion at short distances. Density functional theory for classical systems, as one of the core theoretical approaches of statistical physics of fluids and solids, has to be able to treat such an important system successfully and accurately. Fundamental measure theory is up to date the most successful and most accurate density functional theory for hard-sphere mixtures. Since its introduction fundamental measure theory has been applied to many problems, tested against computer simulations, and further developed in many respects. The literature on fundamental measure theory is already large and is growing fast. This review aims to provide a starting point for readers new to fundamental measure theory and an overview of important developments. (topical review)

  15. Elasticity of Hard-Spheres-And-Tether Systems

    International Nuclear Information System (INIS)

    Farago, O.; Kantor, Y.

    1999-01-01

    Physical properties of a large class of systems ranging from noble gases to polymers and rubber are primarily determined by entropy, while the internal energy plays a minor role. Such systems can be conveniently modeled and numerically studied using ''hard' (i.e., ''infinity-or-zero'') potentials, such as hard sphere repulsive interactions, or inextensible (''tether'') bonds which limit the distance between the bonded monomers, but have zero energy at all permitted distances. The knowledge of elastic constants is very important for understanding the behavior of entropy-dominated systems. Computational methods for determination of the elastic constants in such systems are broadly classified into ''strain'' methods and (fluctuation methods. In the former, the elastic constants are extracted from stress-strain relations, while in the latter they are determined from measurements of stress fluctuations. The fluctuation technique usually enables more accurate and well-controlled determination of the elastic constants since in this method the elastic constants are computed directly from simulations of the un strained system with no need to deform the simulation cell and perform numerical differentiations. For central forces systems, the original ''fluctuation'' formalism can be applied provided the pair potential is twice differentiable. We have extended this formalism to apply to hard-spheres-and-tether models in which this requirement is not fulfilled. We found that for such models the components of the tensor of elastic constants can be related to (two-, three- and four-point) probability densities of contacts between hard spheres and stretched bonds. We have tested our formalism on simple (phantom networks and three-dimensional hard spheres systems

  16. The effect of rotational and translational energy exchange on tracer diffusion in rough hard sphere fluids.

    Science.gov (United States)

    Kravchenko, Olga; Thachuk, Mark

    2011-03-21

    A study is presented of tracer diffusion in a rough hard sphere fluid. Unlike smooth hard spheres, collisions between rough hard spheres can exchange rotational and translational energy and momentum. It is expected that as tracer particles become larger, their diffusion constants will tend toward the Stokes-Einstein hydrodynamic result. It has already been shown that in this limit, smooth hard spheres adopt "slip" boundary conditions. The current results show that rough hard spheres adopt boundary conditions proportional to the degree of translational-rotational energy exchange. Spheres for which this exchange is the largest adopt "stick" boundary conditions while those with more intermediate exchange adopt values between the "slip" and "stick" limits. This dependence is found to be almost linear. As well, changes in the diffusion constants as a function of this exchange are examined and it is found that the dependence is stronger than that suggested by the low-density, Boltzmann result. Compared with smooth hard spheres, real molecules undergo inelastic collisions and have attractive wells. Rough hard spheres model the effect of inelasticity and show that even without the presence of attractive forces, the boundary conditions for large particles can deviate from "slip" and approach "stick."

  17. Hard Spheres on the Primitive Surface

    Science.gov (United States)

    Dotera, Tomonari; Takahashi, Yusuke

    2015-03-01

    Recently hierarchical structures associated with the gyroid in several soft-matter systems have been reported. One of fundamental questions is regular arrangement or tiling on minimal surfaces. We have found certain numbers of hard spheres per unit cell on the gyroid surface are entropically self-organized. Here, new results for the primitive surface are presented. 56/64/72 per unit cell on the primitive minimal surface are entropically self-organized. Numerical evidences for the fluid-solid transition as a function of hard sphere radius are obtained in terms of the acceptance ratio of Monte Carlo moves and order parameters. These arrangements, which are the extensions of the hexagonal arrangement on a flat surface, can be viewed as hyperbolic tiling on the Poincaré disk with a negative Gaussian curvature.

  18. Non-hard sphere thermodynamic perturbation theory.

    Science.gov (United States)

    Zhou, Shiqi

    2011-08-21

    A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics

  19. Exact equivalence between one-dimensional Bose gases interacting via hard-sphere and zero-range potentials

    DEFF Research Database (Denmark)

    Valiente, Manuel

    2012-01-01

    We prove the equivalence between the hard-sphere Bose gas and a system with momentum-dependent zero-range interactions in one spatial dimension, which we call extended hard-sphere Bose gas. The two-body interaction in the latter model has the advantage of being a regular pseudopotential. The most...

  20. Thermodynamics and vibrational modes of hard sphere colloidal systems

    NARCIS (Netherlands)

    Zargar, R.

    2014-01-01

    The central question that we address in this thesis is the thermodynamics of colloidal glasses. The thermodynamics of colloidal hard sphere glasses are directly related to the entropy of the system, since the phase behavior of hard sphere systems is dictated only by entropic contributions, and also

  1. Brownian dynamics of aggregation kinetics of hard spheres with flexibele bounds

    NARCIS (Netherlands)

    Rzepiela, A.A.; Opheusden, van J.; Vliet, van T.

    2001-01-01

    Brownian dynamics (BD) simulations have been performed on the aggregation dynamics of colloidal particles within the context of a ball-and-string model. Particles are treated as hard spheres that can bind irreversibly through a string attached to their surface. The model is set up to mimic some

  2. Hard sphere-like glass transition in eye lens α-crystallin solutions.

    Science.gov (United States)

    Foffi, Giuseppe; Savin, Gabriela; Bucciarelli, Saskia; Dorsaz, Nicolas; Thurston, George M; Stradner, Anna; Schurtenberger, Peter

    2014-11-25

    We study the equilibrium liquid structure and dynamics of dilute and concentrated bovine eye lens α-crystallin solutions, using small-angle X-ray scattering, static and dynamic light scattering, viscometry, molecular dynamics simulations, and mode-coupling theory. We find that a polydisperse Percus-Yevick hard-sphere liquid-structure model accurately reproduces both static light scattering data and small-angle X-ray scattering liquid structure data from α-crystallin solutions over an extended range of protein concentrations up to 290 mg/mL or 49% vol fraction and up to ca. 330 mg/mL for static light scattering. The measured dynamic light scattering and viscosity properties are also consistent with those of hard-sphere colloids and show power laws characteristic of an approach toward a glass transition at α-crystallin volume fractions near 58%. Dynamic light scattering at a volume fraction beyond the glass transition indicates formation of an arrested state. We further perform event-driven molecular dynamics simulations of polydisperse hard-sphere systems and use mode-coupling theory to compare the measured dynamic power laws with those of hard-sphere models. The static and dynamic data, simulations, and analysis show that aqueous eye lens α-crystallin solutions exhibit a glass transition at high concentrations that is similar to those found in hard-sphere colloidal systems. The α-crystallin glass transition could have implications for the molecular basis of presbyopia and the kinetics of molecular change during cataractogenesis.

  3. Local order and crystallization of dense polydisperse hard spheres

    Science.gov (United States)

    Coslovich, Daniele; Ozawa, Misaki; Berthier, Ludovic

    2018-04-01

    Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström Lennard-Jones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.

  4. Simple heuristic for the viscosity of polydisperse hard spheres

    Science.gov (United States)

    Farr, Robert S.

    2014-12-01

    We build on the work of Mooney [Colloids Sci. 6, 162 (1951)] to obtain an heuristic analytic approximation to the viscosity of a suspension any size distribution of hard spheres in a Newtonian solvent. The result agrees reasonably well with rheological data on monodispserse and bidisperse hard spheres, and also provides an approximation to the random close packing fraction of polydisperse spheres. The implied packing fraction is less accurate than that obtained by Farr and Groot [J. Chem. Phys. 131(24), 244104 (2009)], but has the advantage of being quick and simple to evaluate.

  5. Simple liquids’ quasiuniversality and the hard-sphere paradigm

    DEFF Research Database (Denmark)

    Dyre, Jeppe C.

    2016-01-01

    This topical review discusses the quasiuniversality of simple liquids' structure and dynamics and two possible justifications of it. The traditional one is based on the van der Waals picture of liquids in which the hard-sphere system reflects the basic physics. An alternative explanation argues t...

  6. Simple liquids' quasiuniversality and the hard-sphere paradigm

    DEFF Research Database (Denmark)

    Dyre, Jeppe C.

    This presentation reflects on the well-known quasiuniversality of simple liquids’ structure and dynamics [1, 2, 3, 4, 5]. We discuss two possible justifications of it [6, 7]. The traditional one is based on the van der Waals picture of liquids in which the hard-sphere system reflects the basic ph...

  7. Crystallizing hard-sphere glasses by doping with active particles

    NARCIS (Netherlands)

    Ni, Ran; Cohen Stuart, Martien A.; Dijkstra, Marjolein; Bolhuis, Peter G.

    2014-01-01

    Crystallization and vitrification are two different routes to form a solid. Normally these two processes suppress each other, with the glass transition preventing crystallization at high density (or low temperature). This is even true for systems of colloidal hard spheres, which are commonly used as

  8. Force distribution affects vibrational properties in hard-sphere glasses

    NARCIS (Netherlands)

    DeGiuli, E.; Lerner, E.; Brito, C.; Wyart, M.

    2014-01-01

    We theoretically and numerically study the elastic properties of hard-sphere glasses and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero temperature, we argue that the presence of certain pairs of particles interacting with a small force f

  9. Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules.

    Science.gov (United States)

    Jover, J; Haslam, A J; Galindo, A; Jackson, G; Müller, E A

    2012-10-14

    We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for m(c) = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, m(c), approaches a limiting value at reasonably small values, m(c) theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

  10. The structural origin of the hard-sphere glass transition in granular packing.

    Science.gov (United States)

    Xia, Chengjie; Li, Jindong; Cao, Yixin; Kou, Binquan; Xiao, Xianghui; Fezzaa, Kamel; Xiao, Tiqiao; Wang, Yujie

    2015-09-28

    Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a 'hidden' polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleation process, similar to that of the random first-order transition theory. Our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.

  11. Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

    Science.gov (United States)

    Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

    2017-10-01

    Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

  12. Physics of Hard Spheres Experiment: Significant and Quantitative Findings Made

    Science.gov (United States)

    Doherty, Michael P.

    2000-01-01

    Direct examination of atomic interactions is difficult. One powerful approach to visualizing atomic interactions is to study near-index-matched colloidal dispersions of microscopic plastic spheres, which can be probed by visible light. Such spheres interact through hydrodynamic and Brownian forces, but they feel no direct force before an infinite repulsion at contact. Through the microgravity flight of the Physics of Hard Spheres Experiment (PHaSE), researchers have sought a more complete understanding of the entropically driven disorder-order transition in hard-sphere colloidal dispersions. The experiment was conceived by Professors Paul M. Chaikin and William B. Russel of Princeton University. Microgravity was required because, on Earth, index-matched colloidal dispersions often cannot be density matched, resulting in significant settling over the crystallization period. This settling makes them a poor model of the equilibrium atomic system, where the effect of gravity is truly negligible. For this purpose, a customized light-scattering instrument was designed, built, and flown by the NASA Glenn Research Center at Lewis Field on the space shuttle (shuttle missions STS 83 and STS 94). This instrument performed both static and dynamic light scattering, with sample oscillation for determining rheological properties. Scattered light from a 532- nm laser was recorded either by a 10-bit charge-coupled discharge (CCD) camera from a concentric screen covering angles of 0 to 60 or by sensitive avalanche photodiode detectors, which convert the photons into binary data from which two correlators compute autocorrelation functions. The sample cell was driven by a direct-current servomotor to allow sinusoidal oscillation for the measurement of rheological properties. Significant microgravity research findings include the observation of beautiful dendritic crystals, the crystallization of a "glassy phase" sample in microgravity that did not crystallize for over 1 year in 1g

  13. Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

  14. Charged hard spheres in a uniform neutralizing background: The role of thermodynamics selfconsistence

    International Nuclear Information System (INIS)

    Badirkhan, Z.; Pastore, G.; Tosi, M.P.

    1991-06-01

    Calculations of the thermodynamic properties and pair distribution function of a one-component classical fluid of charged hard spheres in a uniform neutralizing background are reported and compared with Monte Carlo results of Hansen and Weis. Thermodynamic selfconsistence between the virial pressure and the fluctuations formula for the isothermal compressibility is enforced in the calculations by various alternative approaches. The role of thermodynamic selfconsistence is crucial to obtain a satisfactory quantitative description of this model fluid, in view of its applications in the theory of liquid metals and of dispersions of charged colloidal particles. (author). 23 refs, 4 figs, 3 tabs

  15. Density Fluctuations of Hard-Sphere Fluids in Narrow Confinement

    Directory of Open Access Journals (Sweden)

    Kim Nygård

    2016-02-01

    Full Text Available Spatial confinement induces microscopic ordering of fluids, which in turn alters many of their dynamic and thermodynamic properties. However, the isothermal compressibility has hitherto been largely overlooked in the literature, despite its obvious connection to the underlying microscopic structure and density fluctuations in confined geometries. Here, we address this issue by probing density profiles and structure factors of hard-sphere fluids in various narrow slits, using x-ray scattering from colloid-filled nanofluidic containers and integral-equation-based statistical mechanics at the level of pair distributions for inhomogeneous fluids. Most importantly, we demonstrate that density fluctuations and isothermal compressibilities in confined fluids can be obtained experimentally from the long-wavelength limit of the structure factor, providing a formally exact and experimentally accessible connection between microscopic structure and macroscopic, thermodynamic properties. Our approach will thus, for example, allow direct experimental verification of theoretically predicted enhanced density fluctuations in liquids near solvophobic interfaces.

  16. Random close packing of hard spheres and disks

    International Nuclear Information System (INIS)

    Berryman, J.G.

    1983-01-01

    A simple definition of random close packing of hard spheres is presented, and the consequences of this definition are explored. According to this definition, random close packing occurs at the minimum packing fraction eta for which the median nearest-neighbor radius equals the diameter of the spheres. Using the radial distribution function at more dilute concentrations to estimate median nearest-neighbor radii, lower bounds on the critical packing fraction eta/sub RCP/ are obtained and the value of eta/sub RCP/ is estimated by extrapolation. Random close packing is predicted to occur for eta/sub RCP/ = 0.64 +- 0.02 in three dimensions and eta/sub RCP/ = 0.82 +- 0.02 in two dimensions. Both of these predictions are shown to be consistent with the available experimental data

  17. The Enskog Equation for Confined Elastic Hard Spheres

    Science.gov (United States)

    Maynar, P.; García de Soria, M. I.; Brey, J. Javier

    2018-03-01

    A kinetic equation for a system of elastic hard spheres or disks confined by a hard wall of arbitrary shape is derived. It is a generalization of the modified Enskog equation in which the effects of the confinement are taken into account and it is supposed to be valid up to moderate densities. From the equation, balance equations for the hydrodynamic fields are derived, identifying the collisional transfer contributions to the pressure tensor and heat flux. A Lyapunov functional, H[f], is identified. For any solution of the kinetic equation, H decays monotonically in time until the system reaches the inhomogeneous equilibrium distribution, that is a Maxwellian distribution with a density field consistent with equilibrium statistical mechanics.

  18. New results for virial coefficients of hard spheres in D dimensions

    Indian Academy of Sciences (India)

    We present new results for the virial coefficients Bk for k ≤ 10 for hard spheres in dimensions D ... for the hard sphere gas of particles of diameter σ in D dimensions defined by the two-body potential. U(r) = ..... [22] A J Guttmann, Asymptotic analysis of power-series expansions, in Phase transitions and critical phenomena ...

  19. Structure and dynamics of colloidal hard spheres in real-space

    NARCIS (Netherlands)

    Dullens, Roel P.A.

    2005-01-01

    This thesis deals with various aspects of the structure and dynamics of colloidal hard spheres. A general introduction on colloids as experimental realization of hard spheres is presented in Chapter 1. The basic principles of confocal microscopy, the main technique used in this thesis, as well as

  20. Equilibrium distribution of hard-sphere systems and revised Enskog theory

    NARCIS (Netherlands)

    Beijeren, H. van

    1983-01-01

    A revised Enskog theory (RET) is shown to lead to a correct equilibrium distribution in hard-sphere systems in a stationary external potential, while the standard Enskog theory (SET) does not. Attention is given to the s-component hard-sphere mixture with constant external potential acting on

  1. The correlation functions of hard-sphere chain fluids: Comparison of the Wertheim integral equation theory with the Monte Carlo simulation

    International Nuclear Information System (INIS)

    Chang, J.; Sandler, S.I.

    1995-01-01

    The correlation functions of homonuclear hard-sphere chain fluids are studied using the Wertheim integral equation theory for associating fluids and the Monte Carlo simulation method. The molecular model used in the simulations is the freely jointed hard-sphere chain with spheres that are tangentially connected. In the Wertheim theory, such a chain molecule is described by sticky hard spheres with two independent attraction sites on the surface of each sphere. The OZ-like equation for this associating fluid is analytically solved using the polymer-PY closure and by imposing a single bonding condition. By equating the mean chain length of this associating hard sphere fluid to the fixed length of the hard-sphere chains used in simulation, we find that the correlation functions for the chain fluids are accurately predicted. From the Wertheim theory we also obtain predictions for the overall correlation functions that include intramolecular correlations. In addition, the results for the average intermolecular correlation functions from the Wertheim theory and from the Chiew theory are compared with simulation results, and the differences between these theories are discussed

  2. Collective modes in simple melts: Transition from soft spheres to the hard sphere limit.

    Science.gov (United States)

    Khrapak, Sergey; Klumov, Boris; Couëdel, Lénaïc

    2017-08-11

    We study collective modes in a classical system of particles with repulsive inverse-power-law (IPL) interactions in the fluid phase, near the fluid-solid coexistence (IPL melts). The IPL exponent is varied from n = 10 to n = 100 to mimic the transition from moderately soft to hard-sphere-like interactions. We compare the longitudinal dispersion relations obtained using molecular dynamic (MD) simulations with those calculated using the quasi-crystalline approximation (QCA) and find that this simple theoretical approach becomes grossly inaccurate for [Formula: see text]. Similarly, conventional expressions for high-frequency (instantaneous) elastic moduli, predicting their divergence as n increases, are meaningless in this regime. Relations of the longitudinal and transverse elastic velocities of the QCA model to the adiabatic sound velocity, measured in MD simulations, are discussed for the regime where QCA is applicable. Two potentially useful freezing indicators for classical particle systems with steep repulsive interactions are discussed.

  3. Edwards' approach to horizontal and vertical segregation in a mixture of hard spheres under gravity

    International Nuclear Information System (INIS)

    Fierro, Annalisa; Nicodemi, Mario; Coniglio, Antonio

    2003-01-01

    We study the phenomenon of size segregation, observed in models of vibrated granular mixtures such as powders or sand. This consists of the de-mixing of the different components of the system under shaking. Several mechanisms have been proposed to explain this phenomenon. However, the criteria for predicting segregation in a mixture, an issue of great practical importance, are largely unknown. In the present paper we study a binary hard-sphere mixture under gravity on a three-dimensional lattice using Monte Carlo simulations. The vertical and horizontal segregation observed during the tap dynamics is interpreted in the framework of a statistical mechanics approach to granular media in the manner of Edwards. A phase diagram for the vertical segregation is derived, and compared with the simulation data

  4. Structure and effective interactions in three-component hard sphere liquids.

    Science.gov (United States)

    König, A; Ashcroft, N W

    2001-04-01

    Complete and simple analytical expressions for the partial structure factors of the ternary hard sphere mixture are obtained within the Percus-Yevick approximation and presented as functions of relative packing fractions and relative hard sphere diameters. These solutions follow from the Laplace transform method as applied to multicomponent systems by Lebowitz [Phys. Rev. 133, A895 (1964)]. As an important application, we examine effective interactions in hard sphere liquid mixtures using the microscopic information contained in their partial structure factors. Thus the ensuring pair potential for an effective one-component system is obtained from the correlation functions by using an approximate inversion, and examples of effective potentials for three-component hard sphere mixtures are given. These mixtures may be of particular interest for the study of the packing aspects of melts that form glasses or quasicrystals, since noncrystalline solids often emerge from melts with at least three atomic constituents.

  5. Probing the equilibrium dynamics of colloidal hard spheres above the mode-coupling glass transition

    NARCIS (Netherlands)

    Brambilla, G.; al Masri, J.H.M.; Pierno, M.; Berthier, L.; Cipelletti, L.

    2010-01-01

    We use dynamic light scattering and computer simulations to study equilibrium dynamics and dynamic heterogeneity in concentrated suspensions of colloidal hard spheres. Our study covers an unprecedented density range and spans seven decades in structural relaxation time, , including equilibrium

  6. Three-particle equilibrium correlations in dense hard-sphere fluids

    NARCIS (Netherlands)

    Haffmans, A.F.E.M.; Schepper, I.M. de; Michels, J.P.J.; Beijeren, H. van

    1988-01-01

    We performed molecular-dynamics simulation experiments for a hard-sphere fluid at four high densities and determined the spatial Fourier transform of the three-particle equilibrium correlation function with two of the three particles at contact.

  7. Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic.

    Science.gov (United States)

    Chaudhari, Mangesh I; Holleran, Sinead A; Ashbaugh, Henry S; Pratt, Lawrence R

    2013-12-17

    The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 attractive with increasing temperature (ΔB2/ΔT attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes.

  8. The hard-sphere model of strongly interacting fermion systems

    OpenAIRE

    Mecca, Angela

    2016-01-01

    The formalism based on Correlated Basis Functions (CBF) and the cluster-expansion technique has been recently employed to derive an effective interaction from a realistic nuclear Hamiltonian. One of the main objectives of the work described in this Thesis is establishing the accuracy of this novel approach--that allows to combine the flexibility of perturbation theory in the basis of eigenstates of the noninteracting system with a realistic description of short-range correlations in coordinat...

  9. Kinetic Theory of a Confined Quasi-Two-Dimensional Gas of Hard Spheres

    Directory of Open Access Journals (Sweden)

    J. Javier Brey

    2017-02-01

    Full Text Available The dynamics of a system of hard spheres enclosed between two parallel plates separated a distance smaller than two particle diameters is described at the level of kinetic theory. The interest focuses on the behavior of the quasi-two-dimensional fluid seen when looking at the system from above or below. In the first part, a collisional model for the effective two-dimensional dynamics is analyzed. Although it is able to describe quite well the homogeneous evolution observed in the experiments, it is shown that it fails to predict the existence of non-equilibrium phase transitions, and in particular, the bimodal regime exhibited by the real system. A critical revision analysis of the model is presented , and as a starting point to get a more accurate description, the Boltzmann equation for the quasi-two-dimensional gas has been derived. In the elastic case, the solutions of the equation verify an H-theorem implying a monotonic tendency to a non-uniform steady state. As an example of application of the kinetic equation, here the evolution equations for the vertical and horizontal temperatures of the system are derived in the homogeneous approximation, and the results compared with molecular dynamics simulation results.

  10. Ionic pairing in binary liquids of charged hard spheres with non-additive diameters

    International Nuclear Information System (INIS)

    Pastore, G.; Giaquinta, P.V.; Thakur, J.S.; Tosi, M.P.

    1985-07-01

    We examine types of short range order that arise in binary liquids from a combination of Coulombic interactions and non-additivity of excluded volumes, the initial motivation being observations of complex formation by hydrated ions in concentrated aqueous solutions. The model is a fluid of charged hard spheres with contact distances σsub(+-)not=1/2(σsub(++)+σsub(--)), its structural functions being evaluated in the mean spherical approximation and in the hypernetted chain approximation. Cation-anion pairing is clearly seen in the calculated structural functions for negative deviations from additivity (σsub(+-) σsub(++)=σsub(--)) favour long-wavelength concentration fluctuations and demixing in a neutral mixture: these are suppressed by Coulombic interactions in favour of microscopic intermixing of the two species in the local liquid structure, up to like-ion pairing. Contact is made with diffraction from concentrated aqueous solutions of cadmium sulphate and other instances of possible applicability of the model are pointed out. (author)

  11. Semiclassical corrections to the interaction energy of a hard-sphere Boltzmann gas

    Energy Technology Data Exchange (ETDEWEB)

    Bhaduri, R K [Department of Physics and Astronomy, McMaster University, Hamilton, L8S 4M1 (Canada); Dijk, W van [Department of Physics and Astronomy, McMaster University, Hamilton, L8S 4M1 (Canada); Srivastava, M K [Institute Instrumentation Center, IIT, Roorkee 247 667 (India)

    2006-11-01

    Quantum effects in statistical mechanics are important when the thermal wavelength is of the order of, or greater than, the mean interatomic spacing. This is examined in depth taking the example of a hard-sphere Boltzmann gas. Using the virial expansion for the equation of state, it is shown that the interaction energy of a classical hard-sphere gas is exactly zero. When the (second) virial coefficient of such a gas is obtained quantum mechanically, however, the quantum contribution to the interaction energy is shown to be substantial. The importance of the semiclassical corrections to the interaction energy shows up dramatically in such a system.

  12. Semiclassical corrections to the interaction energy of a hard-sphere Boltzmann gas

    International Nuclear Information System (INIS)

    Bhaduri, R K; Dijk, W van; Srivastava, M K

    2006-01-01

    Quantum effects in statistical mechanics are important when the thermal wavelength is of the order of, or greater than, the mean interatomic spacing. This is examined in depth taking the example of a hard-sphere Boltzmann gas. Using the virial expansion for the equation of state, it is shown that the interaction energy of a classical hard-sphere gas is exactly zero. When the (second) virial coefficient of such a gas is obtained quantum mechanically, however, the quantum contribution to the interaction energy is shown to be substantial. The importance of the semiclassical corrections to the interaction energy shows up dramatically in such a system

  13. Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

    International Nuclear Information System (INIS)

    Jiang, Hao; Adidharma, Hertanto

    2014-01-01

    The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions

  14. Structure of highly asymmetric hard-sphere mixtures: an efficient closure of the Ornstein-Zernike equations.

    Science.gov (United States)

    Amokrane, S; Ayadim, A; Malherbe, J G

    2005-11-01

    A simple modification of the reference hypernetted chain (RHNC) closure of the multicomponent Ornstein-Zernike equations with bridge functions taken from Rosenfeld's hard-sphere bridge functional is proposed. Its main effect is to remedy the major limitation of the RHNC closure in the case of highly asymmetric mixtures--the wide domain of packing fractions in which it has no solution. The modified closure is also much faster, while being of similar complexity. This is achieved with a limited loss of accuracy, mainly for the contact value of the big sphere correlation functions. Comparison with simulation shows that inside the RHNC no-solution domain, it provides a good description of the structure, while being clearly superior to all the other closures used so far to study highly asymmetric mixtures. The generic nature of this closure and its good accuracy combined with a reduced no-solution domain open up the possibility to study the phase diagram of complex fluids beyond the hard-sphere model.

  15. Stochastic interactions of two Brownian hard spheres in the presence of depletants

    International Nuclear Information System (INIS)

    Karzar-Jeddi, Mehdi; Fan, Tai-Hsi; Tuinier, Remco; Taniguchi, Takashi

    2014-01-01

    A quantitative analysis is presented for the stochastic interactions of a pair of Brownian hard spheres in non-adsorbing polymer solutions. The hard spheres are hypothetically trapped by optical tweezers and allowed for random motion near the trapped positions. The investigation focuses on the long-time correlated Brownian motion. The mobility tensor altered by the polymer depletion effect is computed by the boundary integral method, and the corresponding random displacement is determined by the fluctuation-dissipation theorem. From our computations it follows that the presence of depletion layers around the hard spheres has a significant effect on the hydrodynamic interactions and particle dynamics as compared to pure solvent and uniform polymer solution cases. The probability distribution functions of random walks of the two interacting hard spheres that are trapped clearly shift due to the polymer depletion effect. The results show that the reduction of the viscosity in the depletion layers around the spheres and the entropic force due to the overlapping of depletion zones have a significant influence on the correlated Brownian interactions

  16. Equation of state and jamming density for equivalent bi- and polydisperse, smooth, hard sphere systems.

    NARCIS (Netherlands)

    Ogarko, V.; Luding, Stefan

    2012-01-01

    We study bi- and polydisperse mixtures of hard sphere fluids with extreme size ratios up to 100. Simulation results are compared with previously found analytical equations of state by looking at the compressibility factor, Z, and agreement is found with much better than 1% deviation in the fluid

  17. Crystalline and amorphous solid phases in the classical hard sphere system

    International Nuclear Information System (INIS)

    Aguilera-Navarro, V.C.; Souza, R.F.T.; Llano, M. de; Mini, S.

    1984-01-01

    A qualitative crystalline, as well as amorphous, solid behavior is simultaneously extracted for a classical hard sphere system from its known virial power series expansion in the density augmented by only one further virial coefficient, taken from an extrapolated estimate of the Cauchy-Hadamard radius of convergence criterion. Results are compared with computer simulation data. (Author) [pt

  18. Connecting structural relaxation with the low frequency modes in a hard-sphere colloidal glass

    NARCIS (Netherlands)

    Ghosh, A.; Chikkadi, V.; Schall, P.; Bonn, D.

    2011-01-01

    Structural relaxation in hard-sphere colloidal glasses has been studied using confocal microscopy. The motion of individual particles is followed over long time scales to detect the rearranging regions in the system. We have used normal mode analysis to understand the origin of the rearranging

  19. Flexible equation of state for a hard sphere and Lennard–Jones fluid ...

    Indian Academy of Sciences (India)

    Equation of state; Lennard–Jones potential; hard-sphere potential; liquid mixture; computer simulation. ... deviation than Barker–Henderson BH2 for LJ fluids, and results are much closer to molecular dynamics (MD) simulations than expectations and reproduce the existing simulation data and present EoS for LJ potential, ...

  20. Computer simulation of solid-liquid coexistence in binary hard sphere mixtures

    NARCIS (Netherlands)

    Kranendonk, W.G.T.; Frenkel, D.

    1991-01-01

    We present the results of a computer simulation study of the solid-liquid coexistence of a binary hard sphere mixture for diameter ratios in the range 0·85 ⩽ ğa ⩽ 1>·00. For the solid phase we only consider substitutionally disordered FCC and HCP crystals. For 0·9425 < α < 1·00 we find a

  1. Bond-orientational analysis of hard-disk and hard-sphere structures.

    Science.gov (United States)

    Senthil Kumar, V; Kumaran, V

    2006-05-28

    We report the bond-orientational analysis results for the thermodynamic, random, and homogeneously sheared inelastic structures of hard-disks and hard-spheres. The thermodynamic structures show a sharp rise in the order across the freezing transition. The random structures show the absence of crystallization. The homogeneously sheared structures get ordered at a packing fraction higher than the thermodynamic freezing packing fraction, due to the suppression of crystal nucleation. On shear ordering, strings of close-packed hard-disks in two dimensions and close-packed layers of hard-spheres in three dimensions, oriented along the velocity direction, slide past each other. Such a flow creates a considerable amount of fourfold order in two dimensions and body-centered-tetragonal (bct) structure in three dimensions. These transitions are the flow analogs of the martensitic transformations occurring in metals due to the stresses induced by a rapid quench. In hard-disk structures, using the bond-orientational analysis we show the presence of fourfold order. In sheared inelastic hard-sphere structures, even though the global bond-orientational analysis shows that the system is highly ordered, a third-order rotational invariant analysis shows that only about 40% of the spheres have face-centered-cubic (fcc) order, even in the dense and near-elastic limits, clearly indicating the coexistence of multiple crystalline orders. When layers of close-packed spheres slide past each other, in addition to the bct structure, the hexagonal-close-packed (hcp) structure is formed due to the random stacking faults. Using the Honeycutt-Andersen pair analysis and an analysis based on the 14-faceted polyhedra having six quadrilateral and eight hexagonal faces, we show the presence of bct and hcp signatures in shear ordered inelastic hard-spheres. Thus, our analysis shows that the dense sheared inelastic hard-spheres have a mixture of fcc, bct, and hcp structures.

  2. Towards an analytical theory for charged hard spheres

    Directory of Open Access Journals (Sweden)

    L.Blum

    2007-09-01

    Full Text Available Ion mixtures require an exclusion core to avoid collapse. The Debye Hueckel (DH theory, where ions are point charges, is accurate only in the limit of infinite dilution. The mean spherical approximation (MSA is the embedding of hard cores into DH, and is valid for higher densities. The properties of any ionic mixture can be represented by the single screening parameter Γ which for the equal ionic size restricted model is obtained from the Debye parameter κ. This Γ representation, the binding mean spherical approximation (BIMSA, is also valid for complex/associating systems, such as the general n-polyelectrolytes. The BIMSA is the only theory that satisfies the infinite dilution limit of the DH theory for any chain length. Furthermore, the contact pair distribution function calculated from our theory agrees with the Monte Carlo of Bresmeea. (Phys. Rev. E, 1995, 51, 289.

  3. The Wertheim integral equation theory with the ideal chain approximation and a dimer equation of state: Generalization to mixtures of hard-sphere chain fluids

    International Nuclear Information System (INIS)

    Chang, J.; Sandler, S.I.

    1995-01-01

    We have extended the Wertheim integral equation theory to mixtures of hard spheres with two attraction sites in order to model homonuclear hard-sphere chain fluids, and then solved these equations with the polymer-Percus--Yevick closure and the ideal chain approximation to obtain the average intermolecular and overall radial distribution functions. We obtain explicit expressions for the contact values of these distribution functions and a set of one-dimensional integral equations from which the distribution functions can be calculated without iteration or numerical Fourier transformation. We compare the resulting predictions for the distribution functions with Monte Carlo simulation results we report here for five selected binary mixtures. It is found that the accuracy of the prediction of the structure is the best for dimer mixtures and declines with increasing chain length and chain-length asymmetry. For the equation of state, we have extended the dimer version of the thermodynamic perturbation theory to the hard-sphere chain mixture by introducing the dimer mixture as an intermediate reference system. The Helmholtz free energy of chain fluids is then expressed in terms of the free energy of the hard-sphere mixture and the contact values of the correlation functions of monomer and dimer mixtures. We compared with the simulation results, the resulting equation of state is found to be the most accurate among existing theories with a relative average error of 1.79% for 4-mer/8-mer mixtures, which is the worst case studied in this work. copyright 1995 American Institute of Physics

  4. A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

    Science.gov (United States)

    Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

    2016-04-01

    The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both

  5. Connecting structural relaxation with the low frequency modes in a hard-sphere colloidal glass.

    Science.gov (United States)

    Ghosh, Antina; Chikkadi, Vijayakumar; Schall, Peter; Bonn, Daniel

    2011-10-28

    Structural relaxation in hard-sphere colloidal glasses has been studied using confocal microscopy. The motion of individual particles is followed over long time scales to detect the rearranging regions in the system. We have used normal mode analysis to understand the origin of the rearranging regions. The low-frequency modes, obtained over short time scales, show strong spatial correlation with the rearrangements that happen on long time scales.

  6. Analytic methods for the Percus-Yevick hard sphere correlation functions

    Directory of Open Access Journals (Sweden)

    D. Henderson

    2009-01-01

    Full Text Available The Percus-Yevick theory for hard spheres provides simple accurate expressions for the correlation functions that have proven exceptionally useful. A summary of the author's lecture notes concerning three methods of obtaining these functions are presented. These notes are original only in part. However, they contain some helpful steps and simplifications. The purpose of this paper is to make these notes more widely available.

  7. Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

    Energy Technology Data Exchange (ETDEWEB)

    Bomont, Jean-Marc, E-mail: jean-marc.bomont@univ-lorraine.fr; Bretonnet, Jean-Louis

    2014-08-17

    Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions.

  8. Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

    International Nuclear Information System (INIS)

    Bomont, Jean-Marc; Bretonnet, Jean-Louis

    2014-01-01

    Highlights: • Three different scaling laws, devoted to transport properties of hard-sphere system, are investigated over a wide range of packing fractions. • A new semiempirical relation linking the transport properties to the excess pressure is derived. • The present relation allows to better understand the link between the thermodynamic and the dynamic properties of the hard-sphere system. - Abstract: A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999) [15] relation is found to be applicable to the stable states while the Adam and Gibbs (1965) [24] relation holds well for the metastable states. In contrast, the modified Cohen and Turnbull (1959) [25] relation proposed here gives sound support for a universal scaling law connecting the dynamic and thermodynamic properties, over the domain of packing fraction including the stable and metastable states. In particular, it is found that the most relevant control parameter is not the excess entropy, but the logarithm derivative of the excess entropy with respect to the packing fraction. In the same context, the Stokes–Einstein relation between the diffusion coefficient and the shear viscosity is also examined. The possible violation of the Stokes–Einstein relation is investigated over a large domain of packing fractions

  9. Free energy landscape and cooperatively rearranging region in a hard sphere glass

    Science.gov (United States)

    Yoshidome, Takashi; Yoshimori, Akira; Odagaki, Takashi

    2007-08-01

    Exploiting the density functional theory, we calculate the free energy landscape (FEL) of the hard sphere glass in three dimensions. From the FEL, we estimate the number of the particles in the cooperatively rearranging region (CRR). We find that the density dependence of the number of the particles in the CRR is expressed as a power law function of the density. Analyzing the relaxation process in the CRR, we also find that the string motion is the elementary process for the structural relaxation, which leads to the natural definition of the simultaneously rearranging region as the particles displaced in the string motion.

  10. First-principle proof of the modified collision boundary conditions for the hard-sphere system

    International Nuclear Information System (INIS)

    Tessarotto, Massimo; Cremaschini, Claudio

    2014-01-01

    A fundamental issue lying at the foundation of classical statistical mechanics is the determination of the collision boundary conditions that characterize the dynamical evolution of multi-particle probability density functions (PDF) and are applicable to systems of hard-spheres undergoing multiple elastic collisions. In this paper it is proved that, when the deterministic N-body PDF is included in the class of admissible solutions of the Liouville equation, the customary form of collision boundary conditions adopted in previous literature becomes physically inconsistent and must actually be replaced by suitably modified collision boundary conditions.

  11. Analytical expressions for the correlation function of a hard sphere dimer fluid

    Science.gov (United States)

    Kim, Soonho; Chang, Jaeeon; Kim, Hwayong

    A closed form expression is given for the correlation function of a hard sphere dimer fluid. A set of integral equations is obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of the individual correlation functions are obtained. By the inverse Laplace transformation, the radial distribution function (RDF) is obtained in closed form out to 3D (D is the segment diameter). The analytical expression for the RDF of the hard dimer should be useful in developing the perturbation theory of dimer fluids.

  12. Analytical expression for the correlation function of a hard sphere chain fluid

    Science.gov (United States)

    Chang, Jaeeon; Kim, Hwayong

    A closed form expression is given for the correlation function of flexible hard sphere chain fluid. A set of integral equations obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with the polymer Percus-Yevick ideal chain approximation is considered. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of individual correlation functions are obtained. By inverse Laplace transformation the inter- and intramolecular radial distribution functions (RDFs) are obtained in closed forms up to 3D(D is segment diameter). These analytical expressions for the RDFs would be useful in developing the perturbation theory of chain fluids.

  13. Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders.

    Czech Academy of Sciences Publication Activity Database

    Wu, L.; Malijevský, Alexandr; Jackson, G.; Muller, E.A.; Avendano, C.

    2015-01-01

    Roč. 143, č. 4 (2015), s. 044906 ISSN 0021-9606 R&D Projects: GA ČR(CZ) GA13-02938S Grant - others:EPSRC(GB) GR/T17595; EPSRC(GB) GR/N35991; EPSRC(GB) EP/E016340; EPSRC(GB) EP/J014958; JREI(GB) GR/M94426 Institutional support: RVO:67985858 Keywords : phase behaviour * liquid crystals * hard spheres Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.894, year: 2015

  14. Density fluctuations and the structure of a nonuniform hard sphere fluid

    OpenAIRE

    Katsov, Kirill; Weeks, John D.

    2000-01-01

    We derive an exact equation for density changes induced by a general external field that corrects the hydrostatic approximation where the local value of the field is adsorbed into a modified chemical potential. Using linear response theory to relate density changes self-consistently in different regions of space, we arrive at an integral equation for a hard sphere fluid that is exact in the limit of a slowly varying field or at low density and reduces to the accurate Percus-Yevick equation fo...

  15. Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

    International Nuclear Information System (INIS)

    Oshima, Hiraku; Kinoshita, Masahiro

    2015-01-01

    In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

  16. Thermodynamics and structure of liquid alkali metals from the charged-hard-sphere reference fluid

    International Nuclear Information System (INIS)

    Lai, S.K.; Akinlade, O.; Tosi, M.P.

    1989-12-01

    The evaluation of thermodynamic properties of liquid alkali metals is re-examined in the approach based on the Gibbs-Bogoliubov inequality and using the fluid of charged hard spheres in the mean spherical approximation as reference system, with a view to achieving consistency with the liquid structure factor. The perturbative variational calculation of the Helmholtz free energy is based on an ab initio and highly reliable nonlocal pseudopotential. Only limited improvement is found in the calculated thermodynamic functions, even when full advantage is taken of the two variational parameters inherent in this approach. The role of thermodynamic self-consistency between the equations of state of the reference fluid derived from the routes of the internal energy and of the virial theorem is then discussed, using previous results by Hoye and Stell. An approximate evaluation of the corresponding contribution to the free energy of liquid alkali metals yields appreciable improvements in both the thermodynamic functions and the liquid structure factor. It thus appears that an accurate treatment of thermodynamic self-consistency in the charged-hard-sphere system may help to resolve some of the difficulties that are commonly met in the evaluation of thermodynamic and structural properties of liquid metals. (author). 55 refs, 4 figs, 4 tabs

  17. Packing simulation code to calculate distribution function of hard spheres by Monte Carlo method : MCRDF

    International Nuclear Information System (INIS)

    Murata, Isao; Mori, Takamasa; Nakagawa, Masayuki; Shirai, Hiroshi.

    1996-03-01

    High Temperature Gas-cooled Reactors (HTGRs) employ spherical fuels named coated fuel particles (CFPs) consisting of a microsphere of low enriched UO 2 with coating layers in order to prevent FP release. There exist many spherical fuels distributed randomly in the cores. Therefore, the nuclear design of HTGRs is generally performed on the basis of the multigroup approximation using a diffusion code, S N transport code or group-wise Monte Carlo code. This report summarizes a Monte Carlo hard sphere packing simulation code to simulate the packing of equal hard spheres and evaluate the necessary probability distribution of them, which is used for the application of the new Monte Carlo calculation method developed to treat randomly distributed spherical fuels with the continuous energy Monte Carlo method. By using this code, obtained are the various statistical values, namely Radial Distribution Function (RDF), Nearest Neighbor Distribution (NND), 2-dimensional RDF and so on, for random packing as well as ordered close packing of FCC and BCC. (author)

  18. Aging of a hard-sphere glass: effect of the microscopic dynamics

    International Nuclear Information System (INIS)

    Puertas, Antonio M

    2010-01-01

    We present simulations of the aging of a quasi-hard-sphere glass, with Newtonian and Brownian microscopic dynamics. The system is equilibrated at the desired density (above the glass transition in hard spheres) with short-range attractions, which are removed at t = 0. The structural part of the decay of the density correlation function can be time rescaled to collapse onto a master function independent of the waiting time, t w , and the timescale follows a power law with t w , with exponent z ∼ 0.89; the non-ergodicity parameter is larger than that of the glass transition point (the localization length is smaller) and oscillates in harmony with S q . The aging with both microscopic dynamics is identical, except for a scale factor from the age in Newtonian to the age in Brownian dynamics. This factor is approximately the same as that which scales the α-decay of the correlation function in fluids close to the glass transition.

  19. Microwave scattering coefficient of snow in MEMLS and DMRT-ML revisited: the relevance of sticky hard spheres and tomography-based estimates of stickiness

    Directory of Open Access Journals (Sweden)

    H. Löwe

    2015-11-01

    Full Text Available The description of snow microstructure in microwave models is often simplified to facilitate electromagnetic calculations. Within dense media radiative transfer (DMRT, the microstructure is commonly described by sticky hard spheres (SHS. An objective mapping of real snow onto SHS is however missing which prevents measured input parameters from being used for DMRT. In contrast, the microwave emission model of layered snowpacks (MEMLS employs a conceptually different approach, based on the two-point correlation function which is accessible by tomography. Here we show the equivalence of both electromagnetic approaches by reformulating their microstructural models in a common framework. Using analytical results for the two-point correlation function of hard spheres, we show that the scattering coefficient in both models only differs by a factor which is close to unity, weakly dependent on ice volume fraction and independent of other microstructural details. Additionally, our analysis provides an objective retrieval method for the SHS parameters (diameter and stickiness from tomography images. For a comprehensive data set we demonstrate the variability of stickiness and compare the SHS diameter to the optical equivalent diameter. Our results confirm the necessity of a large grain-size scaling when relating both diameters in the non-sticky case, as previously suggested by several authors.

  20. On the Boltzmann-Grad Limit for Smooth Hard-Sphere Systems

    Science.gov (United States)

    Tessarotto, Massimo; Cremaschini, Claudio; Mond, Michael; Asci, Claudio; Soranzo, Alessandro; Tironi, Gino

    2018-03-01

    The problem is posed of the prescription of the so-called Boltzmann-Grad limit operator (L_{BG}) for the N-body system of smooth hard-spheres which undergo unary, binary as well as multiple elastic instantaneous collisions. It is proved, that, despite the non-commutative property of the operator L_{BG}, the Boltzmann equation can nevertheless be uniquely determined. In particular, consistent with the claim of Uffink and Valente (Found Phys 45:404, 2015) that there is "no time-asymmetric ingredient" in its derivation, the Boltzmann equation is shown to be time-reversal symmetric. The proof is couched on the "ab initio" axiomatic approach to the classical statistical mechanics recently developed (Tessarotto et al. in Eur Phys J Plus 128:32, 2013). Implications relevant for the physical interpretation of the Boltzmann H-theorem and the phenomenon of decay to kinetic equilibrium are pointed out.

  1. Thermodynamic perturbation theory for fused hard-sphere and hard-disk chain fluids

    International Nuclear Information System (INIS)

    Zhou, Y.; Hall, C.K.; Stell, G.

    1995-01-01

    We find that first-order thermodynamic perturbation theory (TPT1) which incorporates the reference monomer fluid used in the generalized Flory--AB (GF--AB) theory yields an equation of state for fused hard-sphere (FHS) chain fluids that has accuracy comparable to the GF--AB and GF--dimer--AC theories. The new TPT1 equation of state is significantly more accurate than other extensions of the TPT1 theory to FHS chain fluids. The TPT1 is also extended to two-dimensional fused hard-disk chain fluids. For the fused hard-disk dimer fluid, the extended TPT1 equation of state is found to be more accurate than the Boublik hard-disk dimer equation of state. copyright 1995 American Institute of Physics

  2. Parallelized event chain algorithm for dense hard sphere and polymer systems

    International Nuclear Information System (INIS)

    Kampmann, Tobias A.; Boltz, Horst-Holger; Kierfeld, Jan

    2015-01-01

    We combine parallelization and cluster Monte Carlo for hard sphere systems and present a parallelized event chain algorithm for the hard disk system in two dimensions. For parallelization we use a spatial partitioning approach into simulation cells. We find that it is crucial for correctness to ensure detailed balance on the level of Monte Carlo sweeps by drawing the starting sphere of event chains within each simulation cell with replacement. We analyze the performance gains for the parallelized event chain and find a criterion for an optimal degree of parallelization. Because of the cluster nature of event chain moves massive parallelization will not be optimal. Finally, we discuss first applications of the event chain algorithm to dense polymer systems, i.e., bundle-forming solutions of attractive semiflexible polymers

  3. Direct measurement of the free energy of aging hard sphere colloidal glasses.

    Science.gov (United States)

    Zargar, Rojman; Nienhuis, Bernard; Schall, Peter; Bonn, Daniel

    2013-06-21

    The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. The difference between glasses and liquids is believed to be caused by very large free energy barriers for particle rearrangements; however, so far it has not been possible to confirm this experimentally. We provide the first quantitative determination of the free energy for an aging hard sphere colloidal glass. The determination of the free energy allows for a number of new insights in the glass transition, notably the quantification of the strong spatial and temporal heterogeneity in the free energy. A study of the local minima of the free energy reveals that the observed variations are directly related to the rearrangements of the particles. Our main finding is that the probability of particle rearrangements shows a power law dependence on the free energy changes associated with the rearrangements similar to the Gutenberg-Richter law in seismology.

  4. Fluctuating Navier-Stokes equations for inelastic hard spheres or disks.

    Science.gov (United States)

    Brey, J Javier; Maynar, P; de Soria, M I García

    2011-04-01

    Starting from the fluctuating Boltzmann equation for smooth inelastic hard spheres or disks, closed equations for the fluctuating hydrodynamic fields to Navier-Stokes order are derived. This requires deriving constitutive relations for both the fluctuating fluxes and the correlations of the random forces. The former are identified as having the same form as the macroscopic average fluxes and involving the same transport coefficients. On the other hand, the random force terms exhibit two peculiarities as compared with their elastic limit for molecular systems. First, they are not white but have some finite relaxation time. Second, their amplitude is not determined by the macroscopic transport coefficients but involves new coefficients. ©2011 American Physical Society

  5. A linear programming algorithm to test for jamming in hard-sphere packings

    International Nuclear Information System (INIS)

    Donev, Aleksandar; Torquato, Salvatore.; Stillinger, Frank H.; Connelly, Robert

    2004-01-01

    Jamming in hard-particle packings has been the subject of considerable interest in recent years. In a paper by Torquato and Stillinger [J. Phys. Chem. B 105 (2001)], a classification scheme of jammed packings into hierarchical categories of locally, collectively and strictly jammed configurations has been proposed. They suggest that these jamming categories can be tested using numerical algorithms that analyze an equivalent contact network of the packing under applied displacements, but leave the design of such algorithms as a future task. In this work, we present a rigorous and practical algorithm to assess whether an ideal hard-sphere packing in two or three dimensions is jammed according to the aforementioned categories. The algorithm is based on linear programming and is applicable to regular as well as random packings of finite size with hard-wall and periodic boundary conditions. If the packing is not jammed, the algorithm yields representative multi-particle unjamming motions. Furthermore, we extend the jamming categories and the testing algorithm to packings with significant interparticle gaps. We describe in detail two variants of the proposed randomized linear programming approach to test for jamming in hard-sphere packings. The first algorithm treats ideal packings in which particles form perfect contacts. Another algorithm treats the case of jamming in packings with significant interparticle gaps. This extended algorithm allows one to explore more fully the nature of the feasible particle displacements. We have implemented the algorithms and applied them to ordered as well as random packings of circular disks and spheres with periodic boundary conditions. Some representative results for large disordered disk and sphere packings are given, but more robust and efficient implementations as well as further applications (e.g., non-spherical particles) are anticipated for the future

  6. Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties

    International Nuclear Information System (INIS)

    Ivanov, A.O.; Kantorovich, S.S.; Rovigatti, L.; Tavares, J.M.; Sciortino, F.

    2015-01-01

    We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DHS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole–dipole magnetic interaction increases. It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (ρ) of DHS plays a crucial part in this transition: at a very low ρ only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of ρ. The average ring size is found to be a slower increasing function of ρ when compared to that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the ρ-dependence of the initial magnetic susceptibility (χ) when the temperature decreases. The rings due to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility. - Highlights: • Found structural chain-to-ring transition at low temperature sheds the light on the no-man's-land of the phase diagram of dipolar hard sphere gas. • Particle concentration plays a crucial part: at high dilution only chains and rings are observed, otherwise different branched structures occur. • The dramatic influence of the ring formation on the concentration dependence of the initial magnetic susceptibility when temperature decreases

  7. High-density fluid-perturbation theory based on an inverse 12th-power hard-sphere reference system

    International Nuclear Information System (INIS)

    Ross, M.

    1979-01-01

    A variational theory is developed that is accurate at normal liquid densities and densities up to 4 times that of the argon triple point. This theory uses the inverse 12th-power potential as a reference system. The properties of this reference system are expressed in terms of hard-sphere packing fractions by using a modified form of hard-space variational theory. As a result of this ''bootstrapping,'' a variational procedure may be followed that employs the inverse 12th-power system as a reference but uses the hard-sphere packing fraction as the scaling parameter with which to minimize the Helmholtz free energy

  8. Isotropic-nematic transition in a mixture of hard spheres and hard spherocylinders: scaled particle theory description

    Directory of Open Access Journals (Sweden)

    M.F. Holovko

    2017-12-01

    Full Text Available The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the minimization of free energy, a nonlinear integral equation for the orientational singlet distribution function is formulated. An isotropic-nematic phase transition in this mixture is investigated from the bifurcation analysis of this equation. It is shown that with an increase of concentration of hard spheres, the total packing fraction of a mixture on phase boundaries slightly increases. The obtained results are compared with computer simulations data.

  9. Binary non-additive hard sphere mixtures: fluid demixing, asymptotic decay of correlations and free fluid interfaces

    International Nuclear Information System (INIS)

    Hopkins, Paul; Schmidt, Matthias

    2010-01-01

    Using a fundamental measure density functional theory we investigate both bulk and inhomogeneous systems of the binary non-additive hard sphere model. For sufficiently large (positive) non-additivity the mixture phase separates into two fluid phases with different compositions. We calculate bulk fluid-fluid coexistence curves for a range of size ratios and non-additivity parameters and find that they compare well to simulation results from the literature. Using the Ornstein-Zernike equation, we investigate the asymptotic, r→∞, decay of the partial pair correlation functions, g ij (r). At low densities a structural crossover occurs in the asymptotic decay between two different damped oscillatory modes with different wavelengths corresponding to the two intra-species hard-core diameters. On approaching the fluid-fluid critical point there is a Fisher-Widom crossover from exponentially damped oscillatory to monotonic asymptotic decay. Using the density functional we calculate the density profiles for the planar free fluid-fluid interface between coexisting fluid phases. We show that the type of asymptotic decay of g ij (r) not only determines the asymptotic decay of the interface profiles, but is also relevant for intermediate and even short-ranged behaviour. We also determine the surface tension of the free fluid interface, finding that it increases with non-additivity, and that on approaching the critical point mean-field scaling holds.

  10. Crystal nucleation in binary hard-sphere mixtures: the effect of order parameter on the cluster composition

    NARCIS (Netherlands)

    Ni, R.; Smallenburg, F.; Filion, L.C.; Dijkstra, M.

    2011-01-01

    We study crystal nucleation in a binary mixture of hard spheres and investigate the composition and size of the (non)critical clusters using Monte Carlo simulations. In order to study nucleation of a crystal phase in computer simulations, a one-dimensional order parameter is usually defined to

  11. Homogeneous Free Cooling State in Binary Granular Fluids of Inelastic Rough Hard Spheres

    Science.gov (United States)

    Santos, Andrés

    2011-05-01

    In a recent paper [A. Santos, G. M. Kremer, and V. Garzó, Prog. Theor. Phys. Suppl. 184, 31-48 (2010)] the collisional energy production rates associated with the translational and rotational granular temperatures in a granular fluid mixture of inelastic rough hard spheres have been derived. In the present paper the energy production rates are explicitly decomposed into equipartition rates (tending to make all the temperatures equal) plus genuine cooling rates (reflecting the collisional dissipation of energy). Next the homogeneous free cooling state of a binary mixture is analyzed, with special emphasis on the quasi-smooth limit. A previously reported singular behavior (according to which a vanishingly small amount of roughness has a finite effect, with respect to the perfectly smooth case, on the asymptotic long-time translational/translational temperature ratio) is further elaborated. Moreover, the study of the time evolution of the temperature ratios shows that this dramatic influence of roughness already appears in the transient regime for times comparable to the relaxation time of perfectly smooth spheres.

  12. Assembly of vorticity-aligned hard-sphere colloidal strings in a simple shear flow

    KAUST Repository

    Cheng, X.

    2011-12-23

    Colloidal suspensions self-assemble into equilibrium structures ranging from face- and body-centered cubic crystals to binary ionic crystals, and even kagome lattices. When driven out of equilibrium by hydrodynamic interactions, even more diverse structures can be accessed. However, mechanisms underlying out-of-equilibrium assembly are much less understood, though such processes are clearly relevant in many natural and industrial systems. Even in the simple case of hard-sphere colloidal particles under shear, there are conflicting predictions about whether particles link up into string-like structures along the shear flow direction. Here, using confocal microscopy, we measure the shear-induced suspension structure. Surprisingly, rather than flow-aligned strings, we observe log-rolling strings of particles normal to the plane of shear. By employing Stokesian dynamics simulations, we address the mechanism leading to this out-of-equilibrium structure and show that it emerges from a delicate balance between hydrodynamic and interparticle interactions. These results demonstrate a method for assembling large-scale particle structures using shear flows.

  13. A Thermodynamically-Consistent Non-Ideal Stochastic Hard-Sphere Fluid

    Energy Technology Data Exchange (ETDEWEB)

    Donev, A; Alder, B J; Garcia, A L

    2009-08-03

    A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating collision-dominated dense fluid flows. The I-DSMC algorithm eliminates all grid artifacts from the traditional DSMC algorithm and is Galilean invariant and microscopically isotropic. The stochastic collision rules in I-DSMC are modified to introduce a non-ideal structure factor that gives consistent compressibility, as first proposed in [Phys. Rev. Lett. 101:075902 (2008)]. The resulting Stochastic Hard Sphere Dynamics (SHSD) fluid is empirically shown to be thermodynamically identical to a deterministic Hamiltonian system of penetrable spheres interacting with a linear core pair potential, well-described by the hypernetted chain (HNC) approximation. We develop a kinetic theory for the SHSD fluid to obtain estimates for the transport coefficients that are in excellent agreement with particle simulations over a wide range of densities and collision rates. The fluctuating hydrodynamic behavior of the SHSD fluid is verified by comparing its dynamic structure factor against theory based on the Landau-Lifshitz Navier-Stokes equations. We also study the Brownian motion of a nano-particle suspended in an SHSD fluid and find a long-time power-law tail in its velocity autocorrelation function consistent with hydrodynamic theory and molecular dynamics calculations.

  14. Polydispersity effects in the crystallisation of hard-sphere colloidal samples

    International Nuclear Information System (INIS)

    Martin, S.; Bryant, G.

    2002-01-01

    Full text: Colloidal particles mimicking hard-sphere behaviour have been shown to undergo the freezing and melting transition as predicted from computer simulations. Due to the large size and slow movement of the colloidal particles, it is possible to measure the time dependence of the growth of the main Bragg reflection using laser light scattering. The new data presented here was taken on a newly built crystallisation spectrometer which averages the Bragg reflections over the whole Debye-Scherrer cone, where previous work has mostly been done with the detector fixed in one plane. This new apparatus allows us to observe the crystallisation process at earlier times, on lower density samples than had previously been possible. Measurements have been made on samples made from colloidal particles with radii 320nm and 247 nm and polydispersities of ∼6.9% and >8% respectively. The results have been compared with other results from particles with >4% polydispersity. The results show that increasing the polydispersity in the particles increases the time lag before significant crystal growth occurs, but polydispersity doesn't appear to directly affect the rate of crystal growth

  15. Hard-sphere fluid adsorbed in an annular wedge: The depletion force of hard-body colloidal physics

    Science.gov (United States)

    Herring, A. R.; Henderson, J. R.

    2007-01-01

    Many important issues of colloidal physics can be expressed in the context of inhomogeneous fluid phenomena. When two large colloids approach one another in solvent, they interact at least partly by the response of the solvent to finding itself adsorbed in the annular wedge formed between the two colloids. At shortest range, this fluid mediated interaction is known as the depletion force/interaction because solvent is squeezed out of the wedge when the colloids approach closer than the diameter of a solvent molecule. An equivalent situation arises when a single colloid approaches a substrate/wall. Accurate treatment of this interaction is essential for any theory developed to model the phase diagrams of homogeneous and inhomogeneous colloidal systems. The aim of our paper is a test of whether or not we possess sufficient knowledge of statistical mechanics that can be trusted when applied to systems of large size asymmetry and the depletion force in particular. When the colloid particles are much larger than a solvent diameter, the depletion force is dominated by the effective two-body interaction experienced by a pair of solvated colloids. This low concentration limit of the depletion force has therefore received considerable attention. One route, which can be rigorously based on statistical mechanical sum rules, leads to an analytic result for the depletion force when evaluated by a key theoretical tool of colloidal science known as the Derjaguin approximation. A rival approach has been based on the assumption that modern density functional theories (DFT) can be trusted for systems of large size asymmetry. Unfortunately, these two theoretical predictions differ qualitatively for hard sphere models, as soon as the solvent density is higher than about 2/3 that at freezing. Recent theoretical attempts to understand this dramatic disagreement have led to the proposal that the Derjaguin and DFT routes represent opposite limiting behavior, for very large size asymmetry

  16. Fused hard-sphere chain molecules: Comparison between Monte Carlo simulation for the bulk pressure and generalized Flory theories

    International Nuclear Information System (INIS)

    Costa, L.A.; Zhou, Y.; Hall, C.K.; Carra, S.

    1995-01-01

    We report Monte Carlo simulation results for the bulk pressure of fused-hard-sphere (FHS) chain fluids with bond-length-to-bead-diameter ratios ∼ 0.4 at chain lengths n=4, 8 and 16. We also report density profiles for FHS chain fluids at a hard wall. The results for the compressibility factor are compared to results from extensions of the Generalized Flory (GF) and Generalized Flory Dimer (GFD) theories proposed by Yethiraj et al. and by us. Our new GF theory, GF-AB, significantly improves the prediction of the bulk pressure of fused-hard-sphere chains over the GFD theories proposed by Yethiraj et al. and by us although the GFD theories give slightly better low-density results. The GFD-A theory, the GFD-B theory and the new theories (GF-AB, GFD-AB, and GFD-AC) satisfy the exact zero-bonding-length limit. All theories considered recover the GF or GFD theories at the tangent hard-sphere chain limit

  17. Liquid theory with high accuracy and broad applicability: Coupling parameter series expansion and non hard sphere perturbation strategy

    Directory of Open Access Journals (Sweden)

    Shiqi Zhou

    2011-12-01

    Full Text Available Thermodynamic and structural properties of liquids are of fundamental interest in physics, chemistry, and biology, and perturbation approach has been fundamental to liquid theoretical approaches since the dawn of modern statistical mechanics and remains so to this day. Although thermodynamic perturbation theory (TPT is widely used in the chemical physics community, one of the most popular versions of the TPT, i.e. Zwanzig (Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420-1426 1st-order high temperature series expansion (HTSE TPT and its 2nd-order counterpart under a macroscopic compressibility approximation of Barker-Henderson (Barker, J. A.; Henderson, D. J. Chem. Phys. 1967, 47, 2856-2861, have some serious shortcomings: (i the nth-order term of the HTSE is involved with reference fluid distribution functions of order up to 2n, and the higher-order terms hence progressively become more complicated and numerically inaccessible; (ii the performance of the HTSE rapidly deteriorates and the calculated results become even qualitatively incorrect as the temperature of interest decreases. This account deals with the developments that we have made over the last five years or so to advance a coupling parameter series expansion (CPSE and a non hard sphere (HS perturbation strategy that has scored some of its greatest successes in overcoming the above-mentioned difficulties. In this account (i we expatiate on implementation details of our schemes: how input information indispensable to high-order truncation of the CPSE in both the HS and non HS perturbation schemes is calculated by an Ornstein-Zernike integral equation theory; how high-order thermodynamic quantities, such as critical parameters and excess constant volume heat capacity, are extracted from the resulting excess Helmholtz free energy with irregular and inevitable numerical errors; how to select reference potential in the non HS perturbation scheme. (ii We give a quantitative analysis on why

  18. Attractive and repulsive interactions among methanol molecules in supercritical state investigated by Raman spectroscopy and perturbed hard-sphere theory.

    Science.gov (United States)

    Saitow, Ken-ichi; Sasaki, Jungo

    2005-03-08

    The short-range structure of supercritical methanol (CH(3)OH) is investigated by measuring the spontaneous Raman spectra of the C-O stretching mode. The spectra are obtained at a reduced temperature, T(r)=T/T(c)=1.02 (522.9 K), which permits the neat fluid to be studied isothermally as a function of density. As the density increases, the spectral peaks shift toward the lower energy side and the spectra broaden. In the supercritical region, the amount of shifting shows nonlinear density dependence and the width becomes anomalously large. We use the perturbed hard-sphere model to analyze these density dependencies along the vibrational coordinate. The amount of shifting is decomposed into attractive and repulsive components, and the changes in attractive and repulsive energies are evaluated as functions of density and packing fraction, both of which are continuously varied by a factor of 120. Here we show that the shift amount consists principally of the attractive component at all densities, since the attractive energy is about eight times the repulsive energy. The density dependence of the widths is analyzed by calculating homogeneous and inhomogeneous widths as a function of density. The results show that, although vibrational dephasing and density inhomogeneity contribute similarly to the width at low and middle densities, at high density the main contributor turns out to be the vibrational dephasing. We estimate the local density enhancements of supercritical CH(3)OH as function of bulk density by two methods. The results of these analyses show common features, and both the estimated local density enhancements of CH(3)OH are considerably larger than the local density enhancements of simple fluids, i.e., those having nonhydrogen bonding. It is revealed that the local density of supercritical CH(3)OH is 40%-60% greater than the local densities of the simple fluids. We also estimate the local density fluctuation using the obtained values of attractive shift

  19. Long-range weight functions in fundamental measure theory of the non-uniform hard-sphere fluid

    International Nuclear Information System (INIS)

    Hansen-Goos, Hendrik

    2016-01-01

    We introduce long-range weight functions to the framework of fundamental measure theory (FMT) of the non-uniform, single-component hard-sphere fluid. While the range of the usual weight functions is equal to the hard-sphere radius R , the modified weight functions have range 3 R . Based on the augmented FMT, we calculate the radial distribution function g (r) up to second order in the density within Percus’ test particle theory. Consistency of the compressibility and virial routes on this level allows us to determine the free parameter γ of the theory. As a side result, we obtain a value for the fourth virial coefficient B 4 which deviates by only 0.01% from the exact result. The augmented FMT is tested for the dense fluid by comparing results for g (r) calculated via the test particle route to existing results from molecular dynamics simulations. The agreement at large distances (r   >  6 R) is significantly improved when the FMT with long-range weight functions is used. In order to improve agreement close to contact (r   =  2 R) we construct a free energy which is based on the accurate Carnahan–Starling equation of state, rather than the Percus–Yevick compressibility equation underlying standard FMT. (paper)

  20. Electro-Optomechanical Transduction & Quantum Hard-Sphere Model for Dissipative Rydberg-EIT Media

    DEFF Research Database (Denmark)

    Zeuthen, Emil

    by two key parameters, the signal transfer efficiency and added noise temperature. In terms of these, we may evaluate its performance in various tasks ranging from classical signal detection to quantum state conversion between, e.g., superconducting circuitry and traveling optical signals. Having...... transduction functionality into the well-established framework of electrical engineering, thereby facilitating its implementation in potential applications such as nuclear magnetic resonance imaging and radio astronomy. We consider such optomechanical sensing of weak electrical signals and discuss how...... in a cold, optically dense cloud with light fields propagating under the condition of electromagnetically induced transparency (EIT). This can lead to strong and non-linear dissipative dynamics at the quantum level that prevent slow-light polaritons from coexisting within a blockade radius of one another...

  1. Exact theory of dense amorphous hard spheres in high dimension. II. The high density regime and the Gardner transition.

    Science.gov (United States)

    Kurchan, Jorge; Parisi, Giorgio; Urbani, Pierfrancesco; Zamponi, Francesco

    2013-10-24

    We consider the theory of the glass phase and jamming of hard spheres in the large space dimension limit. Building upon the exact expression for the free-energy functional obtained previously, we find that the random first order transition (RFOT) scenario is realized here with two thermodynamic transitions: the usual Kauzmann point associated with entropy crisis and a further transition at higher pressures in which a glassy structure of microstates is developed within each amorphous state. This kind of glass-glass transition into a phase dominating the higher densities was described years ago by Elisabeth Gardner, and may well be a generic feature of RFOT. Microstates that are small excitations of an amorphous matrix-separated by low entropic or energetic barriers-thus emerge naturally, and modify the high pressure (or low temperature) limit of the thermodynamic functions.

  2. Perturbation and variational approach for the equation of state for hard-sphere and Lennard—Jones fluids

    International Nuclear Information System (INIS)

    Khasare, S.B.

    2012-01-01

    The present work uses the concept of a scaled particle along with the perturbation and variation approach, to develop an equation of state (EOS) for a mixture of hard sphere (HS), Lennard—Jones (LJ) fluids. A suitable flexible functional form for the radial distribution function G(R) is assumed for the mixture, with R as a variable. The function G(R) has an arbitrary parameter m and a different equation of state can be obtained with a suitable choice of m. For m = 0.75 and m = 0.83 results are close to molecular dynamics (MD) result for pure HS and LJ fluid respectively. (physics of gases, plasmas, and electric discharges)

  3. Double layer for hard spheres with an off-center charge

    Directory of Open Access Journals (Sweden)

    W. Silvestre-Alcantara

    2016-02-01

    Full Text Available Simulations for the density and potential profiles of the ions in the planar electrical double layer of a model electrolyte or an ionic liquid are reported. The ions of a real electrolyte or an ionic liquid are usually not spheres; in ionic liquids, the cations are molecular ions. In the past, this asymmetry has been modelled by considering spheres that are asymmetric in size and/or valence (viz., the primitive model or by dimer cations that are formed by tangentially touching spheres. In this paper we consider spherical ions that are asymmetric in size and mimic the asymmetrical shape through an off-center charge that is located away from the center of the cation spheres, while the anion charge is at the center of anion spheres. The various singlet density and potential profiles are compared to (i the dimer situation, that is, the constituent spheres of the dimer cation are tangentially tethered, and (ii the standard primitive model. The results reveal the double layer structure to be substantially impacted especially when the cation is the counterion. As well as being of intrinsic interest, this off-center charge model may be useful for theories that consider spherical models and introduce the off-center charge as a perturbation.

  4. Demixing and nematic behaviour of oblate hard spherocylinders and hard spheres mixtures: Monte Carlo simulation and Parsons-Lee theory

    Science.gov (United States)

    Gámez, Francisco; Acemel, Rafael D.; Cuetos, Alejandro

    2013-10-01

    Parsons-Lee approach is formulated for the isotropic-nematic transition in a binary mixture of oblate hard spherocylinders and hard spheres. Results for the phase coexistence and for the equation of state in both phases for fluids with different relative size and composition ranges are presented. The predicted behaviour is in agreement with Monte Carlo simulations in a qualitative fashion. The study serves to provide a rational view of how to control key aspects of the behaviour of these binary nematogenic colloidal systems. This behaviour can be tuned with an appropriate choice of the relative size and molar fractions of the depleting particles. In general, the mixture of discotic and spherical particles is stable against demixing up to very high packing fractions. We explore in detail the narrow geometrical range where demixing is predicted to be possible in the isotropic phase. The influence of molecular crowding effects on the stability of the mixture when spherical molecules are added to a system of discotic colloids is also studied.

  5. Transport coefficients of hard-sphere mixtures: Theory and Monte Carlo molecular-dynamics calculations for an isotopic mixture

    International Nuclear Information System (INIS)

    Erpenbeck, J.J.

    1989-01-01

    The thermal transport properties of mixtures can be formulated in a number of ways, depending on the choice of driving forces for the transport of heat and matter, without violating the Onsager conditions. Here we treat transport in mixtures based on the driving forces -del ln T and -T del(μ/sub a//T), with T the temperature and μ/sub a/ the specific chemical potential, to obtain the Green-Kubo expressions and the Enskog theory for the corresponding transport coefficients which seem most amenable to molecular-dynamics evaluation. The transport properties of a hard-sphere mixture (mass ratio of 0.1, diameter ratio of 1.0, at a volume of three times close-packed volume), calculated by a Monte Carlo, molecular-dynamics method based on the Green-Kubo formulas, are compared with the predictions of the Enskog theory. The long-time behavior of the Green-Kubo time-correlation functions for shear viscosity, thermal conductivity, thermal diffusion, and mutual diffusion are found to be in good agreement with the predictions of mode-coupling theory. Except for viscosity, the contribution of the long-time tails to the transport coefficients is found to be significant. We obtain values, relative to Enskog, of 1.016 +- 0.007 for shear viscosity, 1.218 +- 0.009 for thermal conductivity, 1.267 +- 0.026 for thermal diffusion, and 1.117 +- 0.008 for mutual diffusion

  6. Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation.

    Science.gov (United States)

    Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th

    2010-07-01

    We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

  7. Excess Properties of Aqueous Solutions: Hard Spheres versus Pseudo-Hard Bodies

    Czech Academy of Sciences Publication Activity Database

    Rouha, M.; Nezbeda, Ivo

    2011-01-01

    Roč. 109, č. 4 (2011), s. 613-617 ISSN 0026-8976 R&D Projects: GA AV ČR IAA400720802 Institutional research plan: CEZ:AV0Z40720504 Keywords : partial molar volume * primitive models * thermodynamic properties Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.819, year: 2011

  8. Numerical simulations of granular dynamics: I. Hard-sphere discrete element method and tests

    Science.gov (United States)

    Richardson, Derek C.; Walsh, Kevin J.; Murdoch, Naomi; Michel, Patrick

    2011-03-01

    We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body tree code pkdgrav to search for collisions and compute particle trajectories. Collisions are treated as instantaneous point-contact events between rigid spheres. Particle confinement is achieved by combining arbitrary combinations of four provided wall primitives, namely infinite plane, finite disk, infinite cylinder, and finite cylinder, and degenerate cases of these. Various wall movements, including translation, oscillation, and rotation, are supported. We provide full derivations of collision prediction and resolution equations for all geometries and motions. Several tests of the method are described, including a model granular “atmosphere” that achieves correct energy equipartition, and a series of tumbler simulations that show the expected transition from tumbling to centrifuging as a function of rotation rate.

  9. On the mechanical stability of the body-centered cubic phase and the emergence of a metastable cI16 phase in classical hard sphere solids

    Science.gov (United States)

    Warshavsky, Vadim B.; Ford, David M.; Monson, Peter A.

    2018-01-01

    The stability of the body-centered cubic (bcc) solid phase of classical hard spheres is of intrinsic interest and is also relevant to the development of perturbation theories for bcc solids of other model systems. Using canonical ensemble Monte Carlo, we simulated systems initialized in a perfect bcc lattice at various densities in the solid region. We observed that the systems rapidly evolved into one of four structures that then persisted for the duration of the simulation. Remarkably, one of these structures was identified as cI16, a cubic crystalline structure with 16 particles in the unit cell, which has recently been observed experimentally in lithium and sodium solids at high pressures. The other three structures do not exhibit crystalline order but are characterized by common patterns in the radial distribution function and bond-orientational order parameter distribution; we refer to them as bcc-di, with i ranging from 1 to 3. We found similar outcomes when employing any of the three single occupancy cell (SOC) restrictions commonly used in the literature. We also ran long constant-pressure simulations with box shape fluctuations initiated from bcc and cI16 initial configurations. At lower pressures, all the systems evolved to defective face-centered cubic (fcc) or hexagonal close-packed (hcp) structures. At higher pressures, most of the systems initiated as bcc evolved to cI16 with some evolving to defective fcc/hcp. High pressure systems initiated from cI16 remained in that structure. We computed the chemical potential of cI16 using the Einstein crystal reference method and found that it is higher than that of fcc by ˜0.5kT-2.5kT over the pressure range studied, with the difference increasing with pressure. We find that the undistorted bcc solid, even with constant-volume and SOC restrictions applied, is so mechanically unstable that it is unsuitable for consideration as a metastable phase or as a reference system for studying bcc phases of other systems

  10. Wave packet autocorrelation functions for quantum hard-disk and hard-sphere billiards in the high-energy, diffraction regime.

    Science.gov (United States)

    Goussev, Arseni; Dorfman, J R

    2006-07-01

    We consider the time evolution of a wave packet representing a quantum particle moving in a geometrically open billiard that consists of a number of fixed hard-disk or hard-sphere scatterers. Using the technique of multiple collision expansions we provide a first-principle analytical calculation of the time-dependent autocorrelation function for the wave packet in the high-energy diffraction regime, in which the particle's de Broglie wavelength, while being small compared to the size of the scatterers, is large enough to prevent the formation of geometric shadow over distances of the order of the particle's free flight path. The hard-disk or hard-sphere scattering system must be sufficiently dilute in order for this high-energy diffraction regime to be achievable. Apart from the overall exponential decay, the autocorrelation function exhibits a generally complicated sequence of relatively strong peaks corresponding to partial revivals of the wave packet. Both the exponential decay (or escape) rate and the revival peak structure are predominantly determined by the underlying classical dynamics. A relation between the escape rate, and the Lyapunov exponents and Kolmogorov-Sinai entropy of the counterpart classical system, previously known for hard-disk billiards, is strengthened by generalization to three spatial dimensions. The results of the quantum mechanical calculation of the time-dependent autocorrelation function agree with predictions of the semiclassical periodic orbit theory.

  11. Emerging quasi-0D states at vanishing total entropy of the 1D hard sphere system: A coarse-grained similarity to the car parking problem

    Science.gov (United States)

    Frusawa, Hiroshi

    2014-05-01

    A coarse-grained system of one-dimensional (1D) hard spheres (HSs) is created using the Delaunay tessellation, which enables one to define the quasi-0D state. It is found from comparing the quasi-0D and 1D free energy densities that a frozen state due to the emergence of quasi-0D HSs is thermodynamically more favorable than fluidity with a large-scale heterogeneity above crossover volume fraction of ϕc=e/(1+e)=0.731⋯ , at which the total entropy of the 1D state vanishes. The Delaunay-based lattice mapping further provides a similarity between the dense HS system above ϕc and the jamming limit in the car parking problem.

  12. Emerging quasi-0D states at vanishing total entropy of the 1D hard sphere system: A coarse-grained similarity to the car parking problem

    International Nuclear Information System (INIS)

    Frusawa, Hiroshi

    2014-01-01

    A coarse-grained system of one-dimensional (1D) hard spheres (HSs) is created using the Delaunay tessellation, which enables one to define the quasi-0D state. It is found from comparing the quasi-0D and 1D free energy densities that a frozen state due to the emergence of quasi-0D HSs is thermodynamically more favorable than fluidity with a large-scale heterogeneity above crossover volume fraction of ϕ c =e/(1+e)=0.731⋯ , at which the total entropy of the 1D state vanishes. The Delaunay-based lattice mapping further provides a similarity between the dense HS system above ϕ c and the jamming limit in the car parking problem.

  13. Energy exchange in thermal energy atom-surface scattering: impulsive models

    International Nuclear Information System (INIS)

    Barker, J.A.; Auerbach, D.J.

    1979-01-01

    Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

  14. On the Brownian motion of a massive sphere suspended in a hard-sphere fluid. II. Molecular dynamics estimates of the friction coefficient

    International Nuclear Information System (INIS)

    Bocquet, L.; Hansen, J.P.; Piasecki, J.

    1994-01-01

    The friction coefficient γ exerted by a hard-sphere fluid on an infinitely massive Brownian sphere is calculated for several size ratios Σ/σ where Σ and σ are the diameters of the Brownian and fluid spheres, respectively. The exact microscopic expression derived in part I of this work from kinetic theory is transformed and shown to be proportional to the time integral of the autocorrelation function of the momentum transferred from the fluid to the Brownian sphere during instantaneous collisions. Three different methods are described to extract the friction coefficient from molecular dynamics simulations carried out on finite systems. The three independent methods lead to estimates of γ which agree within statistical errors (typically 5%). The results are compared to the predictions of Enskog theory and of the hydrodynamic Stokes law. The former breaks down as the size ratio and/or the packing fraction of the fluid increase. Somewhat surprisingly, Stokes' law is found to hold with stick boundary conditions, in the range 1 ≤ Σ/σ ≤ 4.5 explored in the present simulations, with a hydrodynamic diameter d=Σ. The analysis of the molecular dynamics data on the basis of Stokes' law with slip boundary conditions is less conclusive, although the right trend is found as Σ/σ increases

  15. Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

    Science.gov (United States)

    Woo, Myeung-Jouh; Greber, Isaac

    1995-01-01

    Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

  16. Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Kai; Fan, Meng; Liu, Yanhui; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Shattuck, Mark D. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, New York, New York 10031 (United States); O’Hern, Corey S. [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520 (United States); Center for Research on Interface Structures and Phenomena, Yale University, New Haven, Connecticut 06520 (United States); Department of Physics, Yale University, New Haven, Connecticut 06520 (United States); Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States)

    2015-11-14

    When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for

  17. Discrete particle simulation of bubble and slug formation in a two-dimensional gas-fluidised bed: A hard-sphere approach.

    NARCIS (Netherlands)

    Hoomans, B.P.B.; Kuipers, J.A.M.; Briels, Willem J.; van Swaaij, Willibrordus Petrus Maria

    1996-01-01

    A discrete particle model of a gas-fluidised bed has been developed and in this the two-dimensional motion of the individual, spherical particles was directly calculated from the forces acting on them, accounting for the interaction between the particles and the interstitial gas phase. Our collision

  18. Direct measurement of wall slip and slip layer thickness of non-Brownian hard-sphere suspensions in rectangular channel flows

    Science.gov (United States)

    Jesinghausen, Steffen; Weiffen, Rene; Schmid, Hans-Joachim

    2016-09-01

    Wall slip is a long-known phenomenon in the field of rheology. Nevertheless, the origin and the evolution are not completely clear yet. Regarding suspensions, the effect becomes even more complicated, because different mechanisms like pure slip or slip due to particle migration have to be taken into account. Furthermore, suspensions themselves show many flow anomalies and the isolation of slip is complicated. In order to develop working physical models, further insight is necessary. In this work, we measured experimentally the wall slip velocities of different highly filled suspensions in a rectangular slit die directly with respect to the particle concentration and the particle size. The slip velocities were obtained using a particle image velocimetry (PIV) system. The suspensions consisting of a castor oil-cinnamon oil blend and PMMA particles were matched in terms of refractive indexes to appear transparent. Hereby, possible optical path lengths larger than 15 mm were achieved. The slip velocities were found to be in a quadratic relation to the wall shear stress. Furthermore, the overall flow rate as well as the particle concentration has a direct influence on the slip. Concerning the shear stress, there seem to be two regions of slip with different physical characteristics. Furthermore, we estimated the slip layer thickness directly from the velocity profiles and propose a new interpretation. The PIV technique is used to investigate the viscosity and implicit the concentration profile in the slit die. It is shown that the particle migration process is quite fast.

  19. Free Volume of the Hard Spheres Gas

    Science.gov (United States)

    Shutler, P. M. E.; Martinez, J. C.; Springham, S. V.

    2007-01-01

    The Enskog factor [chi] plays a central role in the theory of dense gases, quantifying how the finite size of molecules causes many physical quantities, such as the equation of state, the mean free path, and the diffusion coefficient, to deviate from those of an ideal gas. We suggest an intuitive but rigorous derivation of this fact by showing how…

  20. Free volume of the hard spheres gas

    International Nuclear Information System (INIS)

    Shutler, P M E; Martinez, J C; Springham, S V

    2007-01-01

    The Enskog factor χ plays a central role in the theory of dense gases, quantifying how the finite size of molecules causes many physical quantities, such as the equation of state, the mean free path, and the diffusion coefficient, to deviate from those of an ideal gas. We suggest an intuitive but rigorous derivation of this fact by showing how all these instances of χ amount to different ways of looking at the derivative of the free volume with respect to the packing density. We show how to compute the free volume explicitly for finitely many molecules in a finite box and demonstrate excellent agreement between its derivative and mean free paths obtained from computer simulations, where the number of molecules N varies from 1000 down to 2, and where the mean free paths vary from many times the molecular diameter at low density down to a small fraction of the molecular diameter at high density. Since the boundary corrections involved are relatively simple and intuitive this strengthens the link between the teaching of large N theory for real physical systems, and the running of small N simulations in undergraduate physics laboratories

  1. Mutual diffusion coefficient models for polymer-solvent systems based on the Chapman-Enskog theory

    Directory of Open Access Journals (Sweden)

    R. A. Reis

    2004-12-01

    Full Text Available There are numerous examples of the importance of small molecule migration in polymeric materials, such as in drying polymeric packing, controlled drug delivery, formation of films, and membrane separation, etc. The Chapman-Enskog kinetic theory of hard-sphere fluids with the Weeks-Chandler-Andersen effective hard-sphere diameter (Enskog-WCA has been the most fruitful in diffusion studies of simple fluids and mixtures. In this work, the ability of the Enskog-WCA model to describe the temperature and concentration dependence of the mutual diffusion coefficient, D, for a polystyrene-toluene system was evaluated. Using experimental diffusion data, two polymer model approaches and three mixing rules for the effective hard-sphere diameter were tested. Some procedures tested resulted in models that are capable of correlating the experimental data with the refereed system well for a solvent mass fraction greater than 0.3.

  2. Fan Affinity Laws from a Collision Model

    Science.gov (United States)

    Bhattacharjee, Shayak

    2012-01-01

    The performance of a fan is usually estimated using hydrodynamical considerations. The calculations are long and involved and the results are expressed in terms of three affinity laws. In this paper we use kinetic theory to attack this problem. A hard sphere collision model is used, and subsequently a correction to account for the flow behaviour…

  3. Comparative experimental and modeling studies of the viscosity behavior of ethanol+C7 hydrocarbon mixtures versus pressure and temperature

    DEFF Research Database (Denmark)

    Zeberg-Mikkelsen, Claus Kjær; Watson, G.; Baylaucq, A.

    2006-01-01

    viscosity models with a physical and theoretical background. The evaluated models are based on the hard-sphere scheme, the concepts of the free-volume and the friction theory, and a model derived from molecular dynamics. In addition to these models, the simple compositional models by Grunberg-Nissan...

  4. Comparison of PIV measurements and a discrete particle model in a rectangular 3D spout-fluid bed

    NARCIS (Netherlands)

    Link, J.M.; Deen, N.G.; Kuipers, J.A.M.

    2004-01-01

    Particle image velocimetry and a 3D hard sphere discrete particle model were applied to determine particle velocity profiles in the plane around a spout in a spoutfluid bed for various initial bed heights, spout and background fluidization velocities. Comparison between experimental and numerical

  5. Excluded-volume effects in the diffusion of hard spheres

    KAUST Repository

    Bruna, Maria; Chapman, S. Jonathan

    2012-01-01

    Excluded-volume effects can play an important role in determining transport properties in diffusion of particles. Here, the diffusion of finite-sized hard-core interacting particles in two or three dimensions is considered systematically using

  6. Hard sphere colloidal dispersions: Mechanical relaxation pertaining to thermodynamic forces

    NARCIS (Netherlands)

    Mellema, J.; de Kruif, C.G.; Blom, C.; Vrij, A.

    1987-01-01

    The complex viscosity of sterically stabilized (hard) silica spheres in cyclohexane has been measured between 80 Hz and 170 kHz with torsion pendulums and a nickel tube resonator. The observed relaxation behaviour can be attributed to the interplay of hydrodynamic and thermodynamic forces. The

  7. Dynamical study of a polydisperse hard-sphere system

    KAUST Repository

    Nogawa, Tomoaki; Ito, Nobuyasu; Watanabe, Hiroshi

    2010-01-01

    We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid transition

  8. Theory of molecular crowding in Brownian hard-sphere liquids.

    Science.gov (United States)

    Zaccone, Alessio; Terentjev, Eugene M

    2012-06-01

    We derive an analytical pair potential of mean force for Brownian molecules in the liquid state. Our approach accounts for many-particle correlations of crowding particles of the liquid and for diffusive transport across the spatially modulated local density of crowders in the dense environment. Focusing on the limit of equal-size particles, we show that this diffusive transport leads to additional density- and structure-dependent terms in the interaction potential and to a much stronger attraction (by a factor of ≈4 at average volume fraction of crowders φ{0}=0.25) than in the standard depletion interaction where the diffusive effects are neglected. As an illustration of the theory, we use it to study the size of a polymer chain in a solution of inert crowders. Even in the case of an athermal background solvent, when a classical chain should be fully swollen, we find a sharp coil-globule transition of the ideal chain collapsing at a critical value of the crowder volume fraction φ{c}≈0.145.

  9. Dynamical study of a polydisperse hard-sphere system

    KAUST Repository

    Nogawa, Tomoaki

    2010-08-10

    We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid transition line, which corresponds to the critical polydispersity above which the crystal state is unstable, is on the glass transition line. This means that crystal and fluid states at the melting point becomes less distinguishable as polydispersity increases and finally they become identical state, i.e., marginal glass state, at critical polydispersity. © 2010 The American Physical Society.

  10. Structural relaxation in dense hard-sphere fluids

    International Nuclear Information System (INIS)

    Ladd, A.J.C.; Edward Alley, W.; Alder, B.J.

    1987-01-01

    The long-time decay of the shear-stress autocorrelation function is shown to be quantitatively related to the decay of correlations between the orientation of ''bonds'' connecting colliding pairs of particles. Within computational uncertainties, we find that orientational correlations in high-density fluids decay as a ''stretched'' exponential in time, with an exponent that is independent of density. However, at low densities the decay is exponential. In two-dimensional systems the decay is exponential, even at high density

  11. Excluded-volume effects in the diffusion of hard spheres

    KAUST Repository

    Bruna, Maria

    2012-01-03

    Excluded-volume effects can play an important role in determining transport properties in diffusion of particles. Here, the diffusion of finite-sized hard-core interacting particles in two or three dimensions is considered systematically using the method of matched asymptotic expansions. The result is a nonlinear diffusion equation for the one-particle distribution function, with excluded-volume effects enhancing the overall collective diffusion rate. An expression for the effective (collective) diffusion coefficient is obtained. Stochastic simulations of the full particle system are shown to compare well with the solution of this equation for two examples. © 2012 American Physical Society.

  12. Granular packing as model glass formers

    International Nuclear Information System (INIS)

    Wang Yujie

    2017-01-01

    Static granular packings are model hard-sphere glass formers. The nature of glass transition has remained a hotly debated issue. We review recent experimental progresses in using granular materials to study glass transitions. We focus on the growth of glass order with five-fold symmetry in granular packings and relate the findings to both geometric frustration and random first-order phase transition theories. (paper)

  13. A molecular-thermodynamic model for polyelectrolyte solutions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, J.; Liu, H.; Hu, Y. [Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai 200237 (China); Prausnitz, J.M. [Department of Chemical Engineering, University of California, Berkeley, and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States)

    1998-01-01

    Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity {var_epsilon}. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter {Gamma} that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. {copyright} {ital 1998 American Institute of Physics.}

  14. Comparison of models of high energy heavy ion collision

    International Nuclear Information System (INIS)

    Gyulassy, M.

    1977-01-01

    Some of the main theoretical developments on heavy ion collisions at energies (0.1 to 2.0) GeV/nuc are reviewed. The fireball, firestreak, hydrodynamic (1-fluid, 2-fluids), ''row on row'', hard sphere and intranuclear cascades, and classical equations of motion models are discussed in detail. Results are compared to each other and to measured Ne + U → p + X reactions

  15. Ionic and Wigner Glasses, Superionic Conductors, and Spinodal Electrostatic Gels: Dynamically Arrested Phases of the Primitive Model

    International Nuclear Information System (INIS)

    Sanchez-Diaz, L. E.; Juarez-Maldonado, R.; Vizcarra-Rendon, A.

    2009-01-01

    Based on the recently proposed self-consistent generalized Langevin equation theory of dynamic arrest, in this letter we show that the ergodic-nonergodic phase diagram of a classical mixture of charged hard spheres (the so-called 'primitive model' of ionic solutions and molten salts) includes arrested phases corresponding to nonconducting ionic glasses, partially arrested states that represent solid electrolytes (or 'superionic' conductors), low-density colloidal Wigner glasses, and low-density electrostatic gels associated with arrested spinodal decomposition.

  16. High-pressure viscosity behavior of x 1,1,1,2-tetrafluoroethane (HFC-134a)+(1-x) triethylene glycol dimethylether (TriEGDME) mixtures: Measurements and modeling

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Baylaucq, A.; Cisneros, Sergio

    2006-01-01

    fractions x(HFC) = 0.3427 and 0.5940 (a total of 100 experimental values). Since lubricants and refrigerants are in two different thermodynamic states at atmospheric pressure and ambient temperature, an especially designed falling-body viscometer has been used to perform the measurements. The data obtained...... with a physical and theoretical background, such as the hard-sphere scheme, the free-volume model, and the friction theory....

  17. On microscopic simulations of systems with model chemical reactions

    International Nuclear Information System (INIS)

    Gorecki, J.; Gorecka, J.N.

    1998-01-01

    Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

  18. Mesoscopic model of temporal and spatial heterogeneity in aging colloids

    DEFF Research Database (Denmark)

    Becker, Nikolaj; Sibani, Paolo; Boettcher, Stefan

    2014-01-01

    We develop a simple and effective description of the dynamics of dense hard sphere colloids in the aging regime deep in the glassy phase. Our description complements the many efforts to understand the onset of jamming in low density colloids, whose dynamics is still time-homogeneous. Based...... scattering function and particle mean-square displacements for jammed colloidal systems, and we predict a growth for the peak of the χ4 mobility correlation function that is logarithmic in waiting-time. At the same time, our model suggests a novel unified description for the irreversible aging dynamics...

  19. Chemical association in simple models of molecular and ionic fluids. III. The cavity function

    Science.gov (United States)

    Zhou, Yaoqi; Stell, George

    1992-01-01

    Exact equations which relate the cavity function to excess solvation free energies and equilibrium association constants are rederived by using a thermodynamic cycle. A zeroth-order approximation, derived previously by us as a simple interpolation scheme, is found to be very accurate if the associative bonding occurs on or near the surface of the repulsive core of the interaction potential. If the bonding radius is substantially less than the core radius, the approximation overestimates the association degree and the association constant. For binary association, the zeroth-order approximation is equivalent to the first-order thermodynamic perturbation theory (TPT) of Wertheim. For n-particle association, the combination of the zeroth-order approximation with a ``linear'' approximation (for n-particle distribution functions in terms of the two-particle function) yields the first-order TPT result. Using our exact equations to go beyond TPT, near-exact analytic results for binary hard-sphere association are obtained. Solvent effects on binary hard-sphere association and ionic association are also investigated. A new rule which generalizes Le Chatelier's principle is used to describe the three distinct forms of behaviors involving solvent effects that we find. The replacement of the dielectric-continuum solvent model by a dipolar hard-sphere model leads to improved agreement with an experimental observation. Finally, equation of state for an n-particle flexible linear-chain fluid is derived on the basis of a one-parameter approximation that interpolates between the generalized Kirkwood superposition approximation and the linear approximation. A value of the parameter that appears to be near optimal in the context of this application is obtained from comparison with computer-simulation data.

  20. Entropic potential field formed for a linear-motor protein near a filament: Statistical-mechanical analyses using simple models.

    Science.gov (United States)

    Amano, Ken-Ichi; Yoshidome, Takashi; Iwaki, Mitsuhiro; Suzuki, Makoto; Kinoshita, Masahiro

    2010-07-28

    We report a new progress in elucidating the mechanism of the unidirectional movement of a linear-motor protein (e.g., myosin) along a filament (e.g., F-actin). The basic concept emphasized here is that a potential field is entropically formed for the protein on the filament immersed in solvent due to the effect of the translational displacement of solvent molecules. The entropic potential field is strongly dependent on geometric features of the protein and the filament, their overall shapes as well as details of the polyatomic structures. The features and the corresponding field are judiciously adjusted by the binding of adenosine triphosphate (ATP) to the protein, hydrolysis of ATP into adenosine diphosphate (ADP)+Pi, and release of Pi and ADP. As the first step, we propose the following physical picture: The potential field formed along the filament for the protein without the binding of ATP or ADP+Pi to it is largely different from that for the protein with the binding, and the directed movement is realized by repeated switches from one of the fields to the other. To illustrate the picture, we analyze the spatial distribution of the entropic potential between a large solute and a large body using the three-dimensional integral equation theory. The solute is modeled as a large hard sphere. Two model filaments are considered as the body: model 1 is a set of one-dimensionally connected large hard spheres and model 2 is a double helical structure formed by two sets of connected large hard spheres. The solute and the filament are immersed in small hard spheres forming the solvent. The major findings are as follows. The solute is strongly confined within a narrow space in contact with the filament. Within the space there are locations with sharply deep local potential minima along the filament, and the distance between two adjacent locations is equal to the diameter of the large spheres constituting the filament. The potential minima form a ringlike domain in model 1

  1. Polydispersity effect on solid-fluid transition in hard sphere systems

    KAUST Repository

    Nogawa, T.; Watanabe, H.; Ito, N.

    2010-01-01

    The solid-fluid transition of the hard elastic particle system with size polydispersity is studied by molecular dynamics simulations. Using nonequilibrium relaxation from the mixed initial condition we determines the melting point where the first

  2. Assembly of vorticity-aligned hard-sphere colloidal strings in a simple shear flow

    KAUST Repository

    Cheng, X.; Xu, X.; Rice, S. A.; Dinner, A. R.; Cohen, I.

    2011-01-01

    under shear, there are conflicting predictions about whether particles link up into string-like structures along the shear flow direction. Here, using confocal microscopy, we measure the shear-induced suspension structure. Surprisingly, rather than flow

  3. Polydispersity effect on solid-fluid transition in hard sphere systems

    KAUST Repository

    Nogawa, T.

    2010-02-01

    The solid-fluid transition of the hard elastic particle system with size polydispersity is studied by molecular dynamics simulations. Using nonequilibrium relaxation from the mixed initial condition we determines the melting point where the first order transition between the solid, fcc crystal, and fluid states occurs. It is found that the density gap between the bistable states decreases with increasing the strength of the polydispersity and continuously approaches to zero at the critical point. © 2010.

  4. Inquiry into thermodynamic behavior of hard sphere plus repulsive barrier of finite height.

    Science.gov (United States)

    Zhou, Shiqi; Solana, J R

    2009-11-28

    A bridge function approximation is proposed to close the Ornstein-Zernike (OZ) integral equation for fluids with purely repulsive potentials. The performance of the bridge function approximation is then tested by applying the approximation to two kinds of repulsive potentials, namely, the square shoulder potential and the triangle shoulder potential. An extensive comparison between simulation and the OZ approach is performed over a wide density range for the fluid phase and several temperatures. It is found that the agreement between the two routes is excellent for not too low temperatures and satisfactory for extremely low temperatures. Then, this globally trustworthy OZ approach is used to investigate the possible existence or not of a liquid anomaly, i.e., a liquid-liquid phase transition at low temperatures and negative values of the thermal expansion coefficient in certain region of the phase diagram. While the existence of the liquid anomaly in the square shoulder potential has been previously predicted by a traditional first-order thermodynamic perturbation theory (TPT), the present investigation indicates that the liquid-liquid phase transition disappears in the OZ approach, so that its prediction by the first-order TPT is only an artifact originating from the low temperature inadequacy of the first-order TPT. However, the OZ approach indeed predicts negative thermal expansion coefficients. The present bridge function approximation, free of adjustable parameters, is suitable to be used within the context of a recently proposed nonhard sphere perturbation scheme.

  5. Fluid of Hard Spheres with a Modified Dipole: Simulation and Theory

    Czech Academy of Sciences Publication Activity Database

    Jirsák, Jan; Nezbeda, Ivo

    2008-01-01

    Roč. 73, č. 4 (2008), s. 541-557 ISSN 0010-0765 R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720710 Institutional research plan: CEZ:AV0Z40720504 Keywords : molecular simulation * monte carlo method * perturbation theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

  6. Crystallization of sheared hard spheres at 64.5% volume fraction

    Science.gov (United States)

    Swinney, H. L.; Rietz, F.; Schroeter, M.; Radin, C.

    2017-11-01

    A classic experiment by G.D. Scott Nature 188, 908, 1960) showed that pouring balls into a rigid container filled the volume to an upper limit of 64% of the container volume, which is well below the 74% volume fraction filled by spheres in a hexagonal close packed (HCP) or face center cubic (FCC) lattice. Subsequent experiments have confirmed a ``random closed packed'' (RCP) fraction of about 64%. However, the physics of the RCP limit has remained a mystery. Our experiment on a cubical box filled with 49400 weakly sheared glass spheres reveals a first order phase transition from a disordered to an ordered state at a volume fraction of 64.5%. The ordered state consists of crystallites of mixed FCC and HCP symmetry that coexist with the amorphous bulk. The transition is initiated by homogeneous nucleation: in the shearing process small crystallites with about ten or fewer spheres dissolve, while larger crystallites grow. A movie illustrates the crystallization process. German Academic Exchange Service (DAAD), German Research Foundation (DFG), NSF DMS, and R.A. Welch Foundation.

  7. Free cooling of hard-spheres with short and long range interactions

    NARCIS (Netherlands)

    Gonzalez Briones, Sebastián; Thornton, Anthony Richard; Luding, Stefan

    2015-01-01

    We study the stability, the clustering and the phase-diagram of free cooling granular gases. The systems consist of mono-disperse particles with additional non-contact (long-range) interactions, and are simulated here by the event-driven molecular dynamics algorithm with discrete (short-range

  8. Flexible equation of state for a hard sphere and Lennard–Jones fluid ...

    Indian Academy of Sciences (India)

    where λ is a suitable density- and temperature-dependent function. kc(ηc, α) is a suitable constant and it is arbitrarily found out. Case (m = m1 = 0.5, α6 = 1). In order to get root mean square deviation (RMSD) to be minimum selecting kc(ηc, α) = kc1 = 0.1142022080, we obtained kc(ηc, α) by numerical technique yielding.

  9. New results for virial coefficients of hard spheres in D dimensions

    Indian Academy of Sciences (India)

    Nathan Clisby1 Barry M McCoy2. ARC Centre of Excellence for Mathematics and Statistics of Complex Systems, 139 Barry Street, The University of Melbourne, Victoria 3010, Australia; C.N. Yang Institute for Theoretical Physics, Stony Brook University, Stony Brook, NY 11794-3840, USA ...

  10. The simplest model of jamming

    Science.gov (United States)

    Franz, Silvio; Parisi, Giorgio

    2016-04-01

    We study a well known neural network model—the perceptron—as a simple statistical physics model of jamming of hard objects. We exhibit two regimes: (1) a convex optimization regime where jamming is hypostatic and non-critical; (2) a non-convex optimization regime where jamming is isostatic and critical. We characterize the critical jamming phase through exponents describing the distribution laws of forces and gaps. Surprisingly we find that these exponents coincide with the corresponding ones recently computed in high dimensional hard spheres. In addition, modifying the perceptron to a random linear programming problem, we show that isostaticity is not a sufficient condition for singular force and gap distributions. For that, fragmentation of the space of solutions (replica symmetry breaking) appears to be a crucial ingredient. We hypothesize universality for a large class of non-convex constrained satisfaction problems with continuous variables.

  11. The simplest model of jamming

    International Nuclear Information System (INIS)

    Franz, Silvio; Parisi, Giorgio

    2016-01-01

    We study a well known neural network model—the perceptron—as a simple statistical physics model of jamming of hard objects. We exhibit two regimes: (1) a convex optimization regime where jamming is hypostatic and non-critical; (2) a non-convex optimization regime where jamming is isostatic and critical. We characterize the critical jamming phase through exponents describing the distribution laws of forces and gaps. Surprisingly we find that these exponents coincide with the corresponding ones recently computed in high dimensional hard spheres. In addition, modifying the perceptron to a random linear programming problem, we show that isostaticity is not a sufficient condition for singular force and gap distributions. For that, fragmentation of the space of solutions (replica symmetry breaking) appears to be a crucial ingredient. We hypothesize universality for a large class of non-convex constrained satisfaction problems with continuous variables. (paper)

  12. Room temperature ionic liquids: A simple model. Effect of chain length and size of intermolecular potential on critical temperature.

    Science.gov (United States)

    Chapela, Gustavo A; Guzmán, Orlando; Díaz-Herrera, Enrique; del Río, Fernando

    2015-04-21

    A model of a room temperature ionic liquid can be represented as an ion attached to an aliphatic chain mixed with a counter ion. The simple model used in this work is based on a short rigid tangent square well chain with an ion, represented by a hard sphere interacting with a Yukawa potential at the head of the chain, mixed with a counter ion represented as well by a hard sphere interacting with a Yukawa potential of the opposite sign. The length of the chain and the depth of the intermolecular forces are investigated in order to understand which of these factors are responsible for the lowering of the critical temperature. It is the large difference between the ionic and the dispersion potentials which explains this lowering of the critical temperature. Calculation of liquid-vapor equilibrium orthobaric curves is used to estimate the critical points of the model. Vapor pressures are used to obtain an estimate of the triple point of the different models in order to calculate the span of temperatures where they remain a liquid. Surface tensions and interfacial thicknesses are also reported.

  13. Elucidation of spin echo small angle neutron scattering correlation functions through model studies.

    Science.gov (United States)

    Shew, Chwen-Yang; Chen, Wei-Ren

    2012-02-14

    Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length scale of a Debye correlation function is identical to that of its SESANS correlation function. For discrete Debye correlation functions, the peak of SESANS correlation function emerges at their first discrete point, whereas for continuous Debye correlation functions with greater width, the peak position shifts to a greater value. In both cases, the intensity and shape of the peak of the SESANS correlation function are determined by the width of the Debye correlation functions. Furthermore, we mimic the intramolecular and intermolecular Debye correlation functions of liquids composed of interacting particles based on a simple model to elucidate their competition in the SESANS correlation function. Our calculations show that the first local minimum of a SESANS correlation function can be negative and positive. By adjusting the spatial distribution of the intermolecular Debye function in the model, the calculated SESANS spectra exhibit the profile consistent with that of hard-sphere and sticky-hard-sphere liquids predicted by more sophisticated liquid state theory and computer simulation. © 2012 American Institute of Physics

  14. Thermodynamics of Macromolecular Association in Heterogeneous Crowding Environments: Theoretical and Simulation Studies with a Simplified Model.

    Science.gov (United States)

    Ando, Tadashi; Yu, Isseki; Feig, Michael; Sugita, Yuji

    2016-11-23

    The cytoplasm of a cell is crowded with many different kinds of macromolecules. The macromolecular crowding affects the thermodynamics and kinetics of biological reactions in a living cell, such as protein folding, association, and diffusion. Theoretical and simulation studies using simplified models focus on the essential features of the crowding effects and provide a basis for analyzing experimental data. In most of the previous studies on the crowding effects, a uniform crowder size is assumed, which is in contrast to the inhomogeneous size distribution of macromolecules in a living cell. Here, we evaluate the free energy changes upon macromolecular association in a cell-like inhomogeneous crowding system via a theory of hard-sphere fluids and free energy calculations using Brownian dynamics trajectories. The inhomogeneous crowding model based on 41 different types of macromolecules represented by spheres with different radii mimics the physiological concentrations of macromolecules in the cytoplasm of Mycoplasma genitalium. The free energy changes of macromolecular association evaluated by the theory and simulations were in good agreement with each other. The crowder size distribution affects both specific and nonspecific molecular associations, suggesting that not only the volume fraction but also the size distribution of macromolecules are important factors for evaluating in vivo crowding effects. This study relates in vitro experiments on macromolecular crowding to in vivo crowding effects by using the theory of hard-sphere fluids with crowder-size heterogeneity.

  15. Vapor-liquid phase behavior of a size-asymmetric model of ionic fluids confined in a disordered matrix: The collective-variables-based approach

    Science.gov (United States)

    Patsahan, O. V.; Patsahan, T. M.; Holovko, M. F.

    2018-02-01

    We develop a theory based on the method of collective variables to study the vapor-liquid equilibrium of asymmetric ionic fluids confined in a disordered porous matrix. The approach allows us to formulate the perturbation theory using an extension of the scaled particle theory for a description of a reference system presented as a two-component hard-sphere fluid confined in a hard-sphere matrix. Treating an ionic fluid as a size- and charge-asymmetric primitive model (PM) we derive an explicit expression for the relevant chemical potential of a confined ionic system which takes into account the third-order correlations between ions. Using this expression, the phase diagrams for a size-asymmetric PM are calculated for different matrix porosities as well as for different sizes of matrix and fluid particles. It is observed that general trends of the coexistence curves with the matrix porosity are similar to those of simple fluids under disordered confinement, i.e., the coexistence region gets narrower with a decrease of porosity and, simultaneously, the reduced critical temperature Tc* and the critical density ρi,c * become lower. At the same time, our results suggest that an increase in size asymmetry of oppositely charged ions considerably affects the vapor-liquid diagrams leading to a faster decrease of Tc* and ρi,c * and even to a disappearance of the phase transition, especially for the case of small matrix particles.

  16. Rigidity of a spherical capsule switches the localization of encapsulated particles between inner and peripheral regions under crowding condition: Simple model on cellular architecture

    Energy Technology Data Exchange (ETDEWEB)

    Shew, Chwen-Yang, E-mail: chwenyang.shew@csi.cuny.edu; Kondo, Kenta [Department of Chemistry, College of Staten Island, City University of New York, 2800 Victory Boulevard, Staten Island, New York 10314 (United States); Yoshikawa, Kenichi [Faculty of Life and Medical Sciences, Doshisha University, Kyoto 610-0394 (Japan)

    2014-01-14

    We have investigated the inhomogeneous interior of confined spherical cavities as capsules containing encapsulated binary hard sphere mixtures for different compositions and cavity wall rigidity. Such a greatly simplified model manifests the effects of macromolecular crowding arising from excluded volume interactions in a tiny cell or a cellular nucleus. By fixing the number of large particles, the level of crowding is adjusted by changing the amount of small hard spheres in the cavity. For a rigid cavity, large spheres tend to pack in liquid-like order apart from the surface to the center of the cavity as the crowding level is increased. Whereas, for a soft cavity, larger spheres tend to blend with small spheres in the peripheral region at near the boundary of the cavity, and are susceptible to be depleted from the interior of the cavity as the cavity becomes more crowded. These results may help future elucidation of the thermodynamic pathways to stabilize the inhomogeneous structure of mixtures confined in cavities, such as the derepression of genome materials around the interior rim of the nucleus in a cancerous cell.

  17. Rigidity of a spherical capsule switches the localization of encapsulated particles between inner and peripheral regions under crowding condition: Simple model on cellular architecture

    International Nuclear Information System (INIS)

    Shew, Chwen-Yang; Kondo, Kenta; Yoshikawa, Kenichi

    2014-01-01

    We have investigated the inhomogeneous interior of confined spherical cavities as capsules containing encapsulated binary hard sphere mixtures for different compositions and cavity wall rigidity. Such a greatly simplified model manifests the effects of macromolecular crowding arising from excluded volume interactions in a tiny cell or a cellular nucleus. By fixing the number of large particles, the level of crowding is adjusted by changing the amount of small hard spheres in the cavity. For a rigid cavity, large spheres tend to pack in liquid-like order apart from the surface to the center of the cavity as the crowding level is increased. Whereas, for a soft cavity, larger spheres tend to blend with small spheres in the peripheral region at near the boundary of the cavity, and are susceptible to be depleted from the interior of the cavity as the cavity becomes more crowded. These results may help future elucidation of the thermodynamic pathways to stabilize the inhomogeneous structure of mixtures confined in cavities, such as the derepression of genome materials around the interior rim of the nucleus in a cancerous cell

  18. Structural models for amorphous transition metal binary alloys

    International Nuclear Information System (INIS)

    Ching, W.Y.; Lin, C.C.

    1976-01-01

    A dense random packing of 445 hard spheres with two different diameters in a concentration ratio of 3 : 1 was hand-built to simulate the structure of amorphous transition metal-metalloid alloys. By introducing appropriate pair potentials of the Lennard-Jones type, the structure is dynamically relaxed by minimizing the total energy. The radial distribution functions (RDF) for amorphous Fe 0 . 75 P 0 . 25 , Ni 0 . 75 P 0 . 25 , Co 0 . 75 P 0 . 25 are obtained and compared with the experimental data. The calculated RDF's are resolved into their partial components. The results indicate that such dynamically constructed models are capable of accounting for some subtle features in the RDF of amorphous transition metal-metalloid alloys

  19. Application of a circular 2D hard-sphere microphone array for higher-order Ambisonics auralization

    DEFF Research Database (Denmark)

    Weller, Tobias; Favrot, Sylvain Emmanuel; Buchholz, Jörg

    2011-01-01

    . The simulation results showed very good agreement with corresponding plane wave recordings in an anechoic chamber and thus, confirming the general applicability of the simulation framework. An overall preference listening test was performed to estimate the optimal array radius and amount of regularization, two...... (dependent) parameters that mainly determine the balance between low frequency directionality, signal coloration and microphone noise amplification. The different stimuli were created with the framework using different values for both the array radius and the regularization coefficient lambda. It was shown...

  20. A spherical model with directional interactions: II. Dynamics and landscape properties

    International Nuclear Information System (INIS)

    Mayer, Christian; Sciortino, Francesco; Tartaglia, Piero; Zaccarelli, Emanuela

    2010-01-01

    We study a binary non-additive hard-sphere mixture with square well interactions only between dissimilar particles. An appropriate choice of the inter-particle potential parameters favors the formation of equilibrium structures with tetrahedral ordering (Zaccarelli et al 2007 J. Chem. Phys. 127 174501). By performing extensive event-driven molecular dynamics simulations, we monitor the dynamics of the system, locating the iso-diffusivity lines in the phase diagram, and discuss their location with respect to the gas-liquid phase separation. We observe the formation of an ideal gel which continuously crosses towards an attractive glass upon increasing the density. Moreover, we evaluate the statistical properties of the potential energy landscape for this model. We find that the configurational entropy, for densities within the optimal network-forming region, is finite even in the ground state and obeys a logarithmic dependence on the energy.

  1. A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model

    Science.gov (United States)

    Xiao, Tiejun; Song, Xueyu

    2017-12-01

    A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

  2. Application of the SRISM approach to the study of the capacitance of the double layer of a high density primitive model electrolyte

    Directory of Open Access Journals (Sweden)

    S. Woelki

    2011-12-01

    Full Text Available In this study the Singlet Reference Interaction Site Model (SRISM is employed to the study of the electrode charge dependence of the capacitance of a planar electric double layer using the primitive model of the double layer for a high density electrolyte that mimics an ionic liquid. The ions are represented by charged hard spheres and the electrode is a uniformly charged flat surface. The capacitance of this model fluid is calculated with the SRISM approach with closures based on the hypernetted chain (HNC and Kovalenko-Hirata (KH closures and compared with simulations. As long as the magnitude of the electrode charge is not too great, the HNC closure shows the most promise. The KH results are reasonably good for a high density electrolyte but are poor when applied at low densities.

  3. Osmotic virial coefficients for model protein and colloidal solutions: Importance of ensemble constraints in the analysis of light scattering data

    Science.gov (United States)

    Siderius, Daniel W.; Krekelberg, William P.; Roberts, Christopher J.; Shen, Vincent K.

    2012-05-01

    Protein-protein interactions in solution may be quantified by the osmotic second virial coefficient (OSVC), which can be measured by various experimental techniques including light scattering. Analysis of Rayleigh light scattering measurements from such experiments requires identification of a scattering volume and the thermodynamic constraints imposed on that volume, i.e., the statistical mechanical ensemble in which light scattering occurs. Depending on the set of constraints imposed on the scattering volume, one can obtain either an apparent OSVC, A2,app, or the true thermodynamic OSVC, {B_{22}^{osm}}, that is rigorously defined in solution theory [M. A. Blanco, E. Sahin, Y. Li, and C. J. Roberts, J. Chem. Phys. 134, 225103 (2011), 10.1063/1.3596726]. However, it is unclear to what extent A2,app and {B_{22}^{osm}} differ, which may have implications on the physical interpretation of OSVC measurements from light scattering experiments. In this paper, we use the multicomponent hard-sphere model and a well-known equation of state to directly compare A2,app and {B_{22}^{osm}}. Our results from the hard-sphere equation of state indicate that A2,app underestimates {B_{22}^{osm}}, but in a systematic manner that may be explained using fundamental thermodynamic expressions for the two OSVCs. The difference between A2,app and {B_{22}^{osm}} may be quantitatively significant, but may also be obscured in experimental application by statistical uncertainty or non-steric interactions. Consequently, the two OSVCs that arise in the analysis of light scattering measurements do formally differ, but in a manner that may not be detectable in actual application.

  4. Computer simulation model of the structure of ion implanted impurities in semiconductors

    International Nuclear Information System (INIS)

    Roman, E.; Majlis, N.

    1983-02-01

    A system of ion implanted impurities in a semiconductor is described by a Monte Carlo simulation of a non-equilibrium system of random distributed hard spheres. The radial distribution function of this system is found. The comparison is made with the fluid hard sphere case. The assumption of the absence either of annealing or diffusion of the impurities after the implantation process is also made. (author)

  5. Application of the RISM theory to Lennard-Jones interaction site molecular fluids

    International Nuclear Information System (INIS)

    Johnson, E.; Hazoume, R.P.

    1979-01-01

    It seems that reference interaction site model (RISM) theory atom--atom distribution functions have been obtained directly from the RISM equations only for fused hard sphere molecular fluids. RISM distribution functions for Lennard-Jones interaction site fluids are presented. Results presented suggest that these distribution functions are as accurate as RISM distribution functions for fused hard sphere molecular fluids

  6. Relation between pH-induced stickiness and gelation behaviour of sodium caseinate aggregates as determined by light scattering and rheology

    NARCIS (Netherlands)

    Ruis, H.G.M.; Venema, P.; Linden, van der E.

    2007-01-01

    The effect of pH and temperature on the interaction potential of sodium caseinate solutions in terms of an adhesive-(or sticky)-hard-sphere model was studied. The sodium caseinate aggregates are regarded to be sticky hard spheres with a certain radius. The value of the stickiness parameter as

  7. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan-Gopalan, Krishnan; Stephani, Kelly A., E-mail: ksteph@illinois.edu [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2016-02-15

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

  8. Polymer models with optimal good-solvent behavior

    Science.gov (United States)

    D'Adamo, Giuseppe; Pelissetto, Andrea

    2017-11-01

    We consider three different continuum polymer models, which all depend on a tunable parameter r that determines the strength of the excluded-volume interactions. In the first model, chains are obtained by concatenating hard spherocylinders of height b and diameter rb (we call them thick self-avoiding chains). The other two models are generalizations of the tangent hard-sphere and of the Kremer-Grest models. We show that for a specific value r* , all models show optimal behavior: asymptotic long-chain behavior is observed for relatively short chains. For r < r* , instead, the behavior can be parametrized by using the two-parameter model, which also describes the thermal crossover close to the θ point. The bonds of the thick self-avoiding chains cannot cross each other, and therefore the model is suited for the investigation of topological properties and for dynamical studies. Such a model also provides a coarse-grained description of double-stranded DNA, so that we can use our results to discuss under which conditions DNA can be considered as a model good-solvent polymer.

  9. Geometric Models for Isotropic Random Porous Media: A Review

    Directory of Open Access Journals (Sweden)

    Helmut Hermann

    2014-01-01

    Full Text Available Models for random porous media are considered. The models are isotropic both from the local and the macroscopic point of view; that is, the pores have spherical shape or their surface shows piecewise spherical curvature, and there is no macroscopic gradient of any geometrical feature. Both closed-pore and open-pore systems are discussed. The Poisson grain model, the model of hard spheres packing, and the penetrable sphere model are used; variable size distribution of the pores is included. A parameter is introduced which controls the degree of open-porosity. Besides systems built up by a single solid phase, models for porous media with the internal surface coated by a second phase are treated. Volume fraction, surface area, and correlation functions are given explicitly where applicable; otherwise numerical methods for determination are described. Effective medium theory is applied to calculate physical properties for the models such as isotropic elastic moduli, thermal and electrical conductivity, and static dielectric constant. The methods presented are exemplified by applications: small-angle scattering of systems showing fractal-like behavior in limited ranges of linear dimension, optimization of nanoporous insulating materials, and improvement of properties of open-pore systems by atomic layer deposition of a second phase on the internal surface.

  10. Ion mobilities in diatomic gases: measurement versus prediction with non-specular scattering models.

    Science.gov (United States)

    Larriba, Carlos; Hogan, Christopher J

    2013-05-16

    Ion/electrical mobility measurements of nanoparticles and polyatomic ions are typically linked to particle/ion physical properties through either application of the Stokes-Millikan relationship or comparison to mobilities predicted from polyatomic models, which assume that gas molecules scatter specularly and elastically from rigid structural models. However, there is a discrepancy between these approaches; when specular, elastic scattering models (i.e., elastic-hard-sphere scattering, EHSS) are applied to polyatomic models of nanometer-scale ions with finite-sized impinging gas molecules, predictions are in substantial disagreement with the Stokes-Millikan equation. To rectify this discrepancy, we developed and tested a new approach for mobility calculations using polyatomic models in which non-specular (diffuse) and inelastic gas-molecule scattering is considered. Two distinct semiempirical models of gas-molecule scattering from particle surfaces were considered. In the first, which has been traditionally invoked in the study of aerosol nanoparticles, 91% of collisions are diffuse and thermally accommodating, and 9% are specular and elastic. In the second, all collisions are considered to be diffuse and accommodating, but the average speed of the gas molecules reemitted from a particle surface is 8% lower than the mean thermal speed at the particle temperature. Both scattering models attempt to mimic exchange between translational, vibrational, and rotational modes of energy during collision, as would be expected during collision between a nonmonoatomic gas molecule and a nonfrozen particle surface. The mobility calculation procedure was applied considering both hard-sphere potentials between gas molecules and the atoms within a particle and the long-range ion-induced dipole (polarization) potential. Predictions were compared to previous measurements in air near room temperature of multiply charged poly(ethylene glycol) (PEG) ions, which range in morphology from

  11. A classical density functional theory for the asymmetric restricted primitive model of ionic liquids

    Science.gov (United States)

    Lu, Hongduo; Nordholm, Sture; Woodward, Clifford E.; Forsman, Jan

    2018-05-01

    A new three-parameter (valency, ion size, and charge asymmetry) model, the asymmetric restricted primitive model (ARPM) of ionic liquids, has recently been proposed. Given that ionic liquids generally are composed of monovalent species, the ARPM effectively reduces to a two-parameter model. Monte Carlo (MC) simulations have demonstrated that the ARPM is able to reproduce key properties of room temperature ionic liquids (RTILs) in bulk and at charged surfaces. The relatively modest complexity of the model raises the possibility, which is explored here, that a classical density functional theory (DFT) could resolve its properties. This is relevant because it might generate great improvements in terms of both numerical efficiency and understanding in the continued research of RTILs and their applications. In this report, a DFT for rod-like molecules is proposed as an approximate theoretical tool for an ARPM fluid. Borrowing data on the ion pair fraction from a single bulk simulation, the ARPM is modelled as a mixture of dissociated ions and connected ion pairs. We have specifically studied an ARPM where the hard-sphere diameter is 5 Å, with the charge located 1 Å from the hard-sphere centre. We focus on fluid structure and electrochemical behaviour of this ARPM fluid, into which a model electrode is immersed. The latter is modelled as a perfect conductor, and surface polarization is handled by the method of image charges. Approximate methods, which were developed in an earlier study, to take image interactions into account, are also incorporated in the DFT. We make direct numerical comparisons between DFT predictions and corresponding simulation data. The DFT theory is implemented both in the normal mean field form with respect to the electrostatic interactions and in a correlated form based on hole formation by both steric repulsions and ion-ion Coulomb interactions. The results clearly show that ion-ion correlations play a very important role in the screening of

  12. Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

    Science.gov (United States)

    Nagatkin, A. N.; Dyshlovenko, P. E.

    2018-01-01

    The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

  13. Multi-scale modelling of ions in solution: from atomistic descriptions to chemical engineering

    International Nuclear Information System (INIS)

    Molina, J.J.

    2011-01-01

    Ions in solution play a fundamental role in many physical, chemical, and biological processes. The PUREX process used in the nuclear industry to the treatment of spent nuclear fuels is considered as an example. For industrial applications these systems are usually described using simple analytical models which are fitted to reproduce the available experimental data. In this work, we propose a multi-scale coarse graining procedure to derive such models from atomistic descriptions. First, parameters for classical force-fields of ions in solution are extracted from ab-initio calculations. Effective (McMillan-Mayer) ion-ion potentials are then derived from radial distribution functions measured in classical molecular dynamics simulations, allowing us to define an implicit solvent model of electrolytes. Finally, perturbation calculations are performed to define the best possible representation for these systems, in terms of charged hard-sphere models. Our final model is analytical and contains no free 'fitting' parameters. It shows good agreement with the exact results obtained from Monte-Carlo simulations for the thermodynamic and structural properties. Development of a similar model for the electrolyte viscosity, from information derived from atomistic descriptions, is also introduced. (author)

  14. Universal quantum computation by scattering in the Fermi–Hubbard model

    International Nuclear Information System (INIS)

    Bao, Ning; Hayden, Patrick; Salton, Grant; Thomas, Nathaniel

    2015-01-01

    The Hubbard model may be the simplest model of particles interacting on a lattice, but simulation of its dynamics remains beyond the reach of current numerical methods. In this article, we show that general quantum computations can be encoded into the physics of wave packets propagating through a planar graph, with scattering interactions governed by the fermionic Hubbard model. Therefore, simulating the model on planar graphs is as hard as simulating quantum computation. We give two different arguments, demonstrating that the simulation is difficult both for wave packets prepared as excitations of the fermionic vacuum, and for hole wave packets at filling fraction one-half in the limit of strong coupling. In the latter case, which is described by the t-J model, there is only reflection and no transmission in the scattering events, as would be the case for classical hard spheres. In that sense, the construction provides a quantum mechanical analog of the Fredkin–Toffoli billiard ball computer. (paper)

  15. Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo.

    Science.gov (United States)

    Parsons, Neal; Levin, Deborah A; van Duin, Adri C T; Zhu, Tong

    2014-12-21

    The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N2(Σg+1)-N2(Σg+1) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections.

  16. Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo

    International Nuclear Information System (INIS)

    Parsons, Neal; Levin, Deborah A.; Duin, Adri C. T. van; Zhu, Tong

    2014-01-01

    The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high temperatures observed in hypersonic flows. Existing DSMC reaction models accurately reproduce experimental equilibrium reaction rates, but the applicability of these rates to the strong thermal nonequilibrium observed in hypersonic shocks is unknown. For hypersonic flows, these modeling issues are particularly relevant for nitrogen, the dominant species of air. To rectify this deficiency, the Molecular Dynamics/Quasi-Classical Trajectories (MD/QCT) method is used to accurately compute collision and reaction cross sections for the N 2 ( 1 Σ g + )-N 2 ( 1 Σ g + ) collision pair for conditions expected in hypersonic shocks using a new potential energy surface developed using a ReaxFF fit to recent advanced ab initio calculations. The MD/QCT-computed reaction probabilities were found to exhibit better physical behavior and predict less dissociation than the baseline total collision energy reaction model for strong nonequilibrium conditions expected in a shock. The MD/QCT reaction model compared well with computed equilibrium reaction rates and shock-tube data. In addition, the MD/QCT-computed total cross sections were found to agree well with established variable hard sphere total cross sections

  17. Scaling of the space-time correlation function of particle currents in a suspension of hard-sphere-like particles: exposing when the motion of particles is Brownian.

    Science.gov (United States)

    van Megen, W; Martinez, V A; Bryant, G

    2009-12-18

    The current correlation function is determined from dynamic light scattering measurements of a suspension of particles with hard spherelike interactions. For suspensions in thermodynamic equilibrium we find scaling of the space and time variables of the current correlation function. This finding supports the notion that the movement of suspended particles can be described in terms of uncorrelated Brownian encounters. However, in the metastable fluid, at volume fractions above freezing, this scaling fails.

  18. Multiple-level porous polymer monoliths with interconnected cellular topology prepared by combining hard sphere and emulsion templating for use in bone tissue engineering

    Czech Academy of Sciences Publication Activity Database

    Paljevac, M.; Gradišnik, L.; Lipovšek, S.; Maver, U.; Kotek, Jiří; Krajnc, P.

    2018-01-01

    Roč. 18, č. 2 (2018), s. 1-8, č. článku 1700306. ISSN 1616-5187 R&D Projects: GA MŠk(CZ) LO1507 Institutional support: RVO:61389013 Keywords : bone tissue engineering * hierarchical materials * polymer scaffolds Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 3.238, year: 2016

  19. Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

    Science.gov (United States)

    Zhou, S.; Solana, J. R.

    2018-03-01

    Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

  20. A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules

    International Nuclear Information System (INIS)

    Miller, W.H.; Hase, W.L.; Darling, C.L.

    1989-01-01

    A simple model is proposed for correcting problems with zero point energy in classical trajectory simulations of dynamical processes in polyatomic molecules. The ''problems'' referred to are that classical mechanics allows the vibrational energy in a mode to decrease below its quantum zero point value, and since the total energy is conserved classically this can allow too much energy to pool in other modes. The proposed model introduces hard sphere-like terms in action--angle variables that prevent the vibrational energy in any mode from falling below its zero point value. The algorithm which results is quite simple in terms of the cartesian normal modes of the system: if the energy in a mode k, say, decreases below its zero point value at time t, then at this time the momentum P k for that mode has its sign changed, and the trajectory continues. This is essentially a time reversal for mode k (only exclamation point), and it conserves the total energy of the system. One can think of the model as supplying impulsive ''quantum kicks'' to a mode whose energy attempts to fall below its zero point value, a kind of ''Planck demon'' analogous to a Brownian-like random force. The model is illustrated by application to a model of CH overtone relaxation

  1. Statistical mechanical calculations of molecular pair correlation functions and scattering intensities

    International Nuclear Information System (INIS)

    Bertagnolli, H.

    1978-01-01

    For the case of special molecular models representing the acetonitrile molecule the expansion coefficients of the molecular par distribution function are calculated by use of pertubation theory. These results are used to get theoretical access to scattering intensities in the frame of several approximations. The first model describes the molecule by three hard spheres and uses a hard sphere liquid as reference. In the second cast the calculations are based on an anisotropic Lennard-Jones potential by application of a model of overlapping ellipsoids and by use of a Lennard-Jones liquid as a reference system. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. Finally all the calculations with different intermolecular potentials are compared with neutron scattering experiments. (orig.) 891 HK [de

  2. Fulltext PDF

    Indian Academy of Sciences (India)

    Transport and stability studies on high band gap a-Si:H films prepared by argon dilution . .... sample synthesized by a simple low-cost novel route . . . . . . . . . . . . . . . S ... Application of Flory's statistical theory and hard sphere models . . . . . . . . . . . .

  3. Simulation of a model nanopore sensor: Ion competition underlies device behavior

    Science.gov (United States)

    Mádai, Eszter; Valiskó, Mónika; Dallos, András; Boda, Dezső

    2017-12-01

    We study a model nanopore sensor with which a very low concentration of analyte molecules can be detected on the basis of the selective binding of the analyte molecules to the binding sites on the pore wall. The bound analyte ions partially replace the current-carrier cations in a thermodynamic competition. This competition depends both on the properties of the nanopore and the concentrations of the competing ions (through their chemical potentials). The output signal given by the device is the current reduction caused by the presence of the analyte ions. The concentration of the analyte ions can be determined through calibration curves. We model the binding site with the square-well potential and the electrolyte as charged hard spheres in an implicit background solvent. We study the system with a hybrid method in which we compute the ion flux with the Nernst-Planck (NP) equation coupled with the Local Equilibrium Monte Carlo (LEMC) simulation technique. The resulting NP+LEMC method is able to handle both strong ionic correlations inside the pore (including finite size of ions) and bulk concentrations as low as micromolar. We analyze the effect of bulk ion concentrations, pore parameters, binding site parameters, electrolyte properties, and voltage on the behavior of the device.

  4. The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

    Science.gov (United States)

    Temleitner, László; Pusztai, László; Schweika, Werner

    2007-08-22

    The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

  5. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    Science.gov (United States)

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  6. Restricted primitive model for electrical double layers: modified HNC theory of density profiles and Monte Carlo study of differential capacitance

    International Nuclear Information System (INIS)

    Ballone, P.; Pastore, G.; Tosi, M.P.

    1986-02-01

    Interfacial properties of an ionic fluid next to a uniformly charged planar wall are studied in the restricted primitive model by both theoretical and Monte Carlo methods. The system is a 1:1 fluid of equisized charged hard spheres in a state appropriate to 1M aqueous electrolyte solutions. The interfacial density profiles of counterions and coions are evaluated by extending the hypernetted chain approximation (HNC) to include the leading bridge diagrams for the wall-ion correlations. The theoretical results compare well with those of grand canonical Monte Carlo computations of Torrie and Valleau over the whole range of surface charge density considered by these authors, thus resolving the earlier disagreement between statistical mechanical theories and simulation data at large charge densities. In view of the importance of the model as a testing ground for theories of the diffuse layer, the Monte Carlo calculations are tested by considering alternative choices for the basic simulation cell and are extended so as to allow an evaluation of the differential capacitance of the model interface by two independent methods. These involve numerical differentiation of the mean potential drop as a function of the surface charge density or alternatively an appropriate use of a fluctuation theory formula for the capacitance. The results of these two Monte Carlo approaches consistently indicate an initially smooth increase of the diffuse layer capacitance followed by structure at large charge densities, this behaviour being connected with layering of counterions as already revealed in the density profiles reported by Torrie and Valleau. (author)

  7. Poisson-Fermi modeling of ion activities in aqueous single and mixed electrolyte solutions at variable temperature

    Science.gov (United States)

    Liu, Jinn-Liang; Eisenberg, Bob

    2018-02-01

    The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-Hückel models to calculate activity coefficients of aqueous mixtures of the most important salts in chemistry. The explosion of parameters originates from the phenomenological extension of the Debye-Hückel theory that does not take steric and correlation effects of ions and water into account. By contrast, the Poisson-Fermi theory developed in recent years treats ions and water molecules as nonuniform hard spheres of any size with interstitial voids and includes ion-water and ion-ion correlations. We present a Poisson-Fermi model and numerical methods for calculating the individual or mean activity coefficient of electrolyte solutions with any arbitrary number of ionic species in a large range of salt concentrations and temperatures. For each activity-concentration curve, we show that the Poisson-Fermi model requires only three unchanging parameters at most to well fit the corresponding experimental data. The three parameters are associated with the Born radius of the solvation energy of an ion in electrolyte solution that changes with salt concentrations in a highly nonlinear manner.

  8. Effect of crowding and confinement on first-passage times: A model study

    Science.gov (United States)

    Antoine, C.; Talbot, J.

    2016-06-01

    We study the "color dynamics" of a hard-disk fluid confined in an annulus, as well as the corresponding hard-sphere system in three dimensions, using event-driven simulation in order to explore the effect of confinement and self-crowding on the search for targets. We compute the mean first-passage times (MFPTs) of red particles transiting from the outer to the inner boundary as well as those of blue particles passing from the inner to the outer boundary for different packing fractions and geometries. In the steady state the reaction rate, defined as the rate of collision of red particles with the inner boundary, is inversely proportional to the sum of the MFPTs. The reaction rate is wall mediated (ballistic) at low densities and diffusion controlled at higher densities and displays a maximum at intermediate densities. At moderate to high densities, the presence of layering has a strong influence on the search process. The numerical results for the reaction rate and MFPTs are compared with a ballistic model at low densities and a Smoluchowski approach with uniform diffusivities at higher densities. We discuss the reasons for the limited validity of the theoretical approaches. The maximum in the reaction rate is qualitatively well rendered by a Bosanquet-like approach that interpolates between the two regimes. Finally, we compute the position-dependent diffusivity from the MFPTs and observe that it is out of phase with the radial density.

  9. Solvent primitive model of an electric double layer in slit-like pores: microscopic structure, adsorption and capacitance from a density functional approach

    Directory of Open Access Journals (Sweden)

    O. Pizio

    2014-06-01

    Full Text Available We investigate the electric double layer formed between charged walls of a slit-like pore and a solvent primitive model (SPM for electrolyte solution. The recently developed version of the weighted density functional approach for electrostatic interparticle interaction is applied to the study of the density profiles, adsorption and selectivity of adsorption of ions and solvent species. Our principal focus, however, is in the dependence of differential capacitance on the applied voltage, on the electrode and on the pore width. We discuss the properties of the model with respect to the behavior of a primitive model, i.e., in the absence of a hard-sphere solvent. We observed that the differential capacitance of the SPM on the applied electrostatic potential has the camel-like shape unless the ion fraction is high. Moreover, it is documented that the dependence of differential capacitance of the SPM on the pore width is oscillatory, which is in close similarity to the primitive model.

  10. A systematic Monte Carlo simulation study of the primitive model planar electrical double layer over an extended range of concentrations, electrode charges, cation diameters and valences

    Science.gov (United States)

    Valiskó, Mónika; Kristóf, Tamás; Gillespie, Dirk; Boda, Dezső

    2018-02-01

    The purpose of this study is to provide data for the primitive model of the planar electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant ɛ = 78.5), and the electrode as a smooth, uniformly charged, hard wall. We use canonical and grand canonical Monte Carlo simulations to compute the concentration profiles, from which the electric field and electrostatic potential profiles are obtained by solving Poisson's equation. We report data for an extended range of parameters including 1:1, 2:1, and 3:1 electrolytes at concentrations c = 0.0001 - 1 M near electrodes carrying surface charges up to σ = ±0.5 Cm-2. The anions are monovalent with a fixed diameter d- = 3 Å, while the charge and diameter of cations are varied in the range z+ = 1, 2, 3 and d+ = 1.5, 3, 6, and 9 Å (the temperature is 298.15 K). We provide all the raw data in the supplementary material (ftp://ftp.aip.org/epaps/aip_advances/E-AAIDBI-8-084802">supplementary material).

  11. A systematic Monte Carlo simulation study of the primitive model planar electrical double layer over an extended range of concentrations, electrode charges, cation diameters and valences

    Directory of Open Access Journals (Sweden)

    Mónika Valiskó

    2018-02-01

    Full Text Available The purpose of this study is to provide data for the primitive model of the planar electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant ϵ = 78.5, and the electrode as a smooth, uniformly charged, hard wall. We use canonical and grand canonical Monte Carlo simulations to compute the concentration profiles, from which the electric field and electrostatic potential profiles are obtained by solving Poisson’s equation. We report data for an extended range of parameters including 1:1, 2:1, and 3:1 electrolytes at concentrations c = 0.0001 − 1 M near electrodes carrying surface charges up to σ = ±0.5 Cm−2. The anions are monovalent with a fixed diameter d− = 3 Å, while the charge and diameter of cations are varied in the range z+ = 1, 2, 3 and d+ = 1.5, 3, 6, and 9 Å (the temperature is 298.15 K. We provide all the raw data in the supplementary material.

  12. Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent.

    Science.gov (United States)

    Schofield, Jeremy; Bayat, Hanif

    2014-09-07

    A Markov state model of the dynamics of a protein-like chain immersed in an implicit hard sphere solvent is derived from first principles for a system of monomers that interact via discontinuous potentials designed to account for local structure and bonding in a coarse-grained sense. The model is based on the assumption that the implicit solvent interacts on a fast time scale with the monomers of the chain compared to the time scale for structural rearrangements of the chain and provides sufficient friction so that the motion of monomers is governed by the Smoluchowski equation. A microscopic theory for the dynamics of the system is developed that reduces to a Markovian model of the kinetics under well-defined conditions. Microscopic expressions for the rate constants that appear in the Markov state model are analyzed and expressed in terms of a temperature-dependent linear combination of escape rates that themselves are independent of temperature. Excellent agreement is demonstrated between the theoretical predictions of the escape rates and those obtained through simulation of a stochastic model of the dynamics of bond formation. Finally, the Markov model is studied by analyzing the eigenvalues and eigenvectors of the matrix of transition rates, and the equilibration process for a simple helix-forming system from an ensemble of initially extended configurations to mainly folded configurations is investigated as a function of temperature for a number of different chain lengths. For short chains, the relaxation is primarily single-exponential and becomes independent of temperature in the low-temperature regime. The profile is more complicated for longer chains, where multi-exponential relaxation behavior is seen at intermediate temperatures followed by a low temperature regime in which the folding becomes rapid and single exponential. It is demonstrated that the behavior of the equilibration profile as the temperature is lowered can be understood in terms of the

  13. Spectral-Lagrangian methods for collisional models of non-equilibrium statistical states

    International Nuclear Information System (INIS)

    Gamba, Irene M.; Tharkabhushanam, Sri Harsha

    2009-01-01

    We propose a new spectral Lagrangian based deterministic solver for the non-linear Boltzmann transport equation (BTE) in d-dimensions for variable hard sphere (VHS) collision kernels with conservative or non-conservative binary interactions. The method is based on symmetries of the Fourier transform of the collision integral, where the complexity in its computation is reduced to a separate integral over the unit sphere S d-1 . The conservation of moments is enforced by Lagrangian constraints. The resulting scheme, implemented in free space, is very versatile and adjusts in a very simple manner to several cases that involve energy dissipation due to local micro-reversibility (inelastic interactions) or elastic models of slowing down process. Our simulations are benchmarked with available exact self-similar solutions, exact moment equations and analytical estimates for the homogeneous Boltzmann equation, both for elastic and inelastic VHS interactions. Benchmarking of the simulations involves the selection of a time self-similar rescaling of the numerical distribution function which is performed using the continuous spectrum of the equation for Maxwell molecules as studied first in Bobylev et al. [A.V. Bobylev, C. Cercignani, G. Toscani, Proof of an asymptotic property of self-similar solutions of the Boltzmann equation for granular materials, Journal of Statistical Physics 111 (2003) 403-417] and generalized to a wide range of related models in Bobylev et al. [A.V. Bobylev, C. Cercignani, I.M. Gamba, On the self-similar asymptotics for generalized non-linear kinetic Maxwell models, Communication in Mathematical Physics, in press. URL: ( )]. The method also produces accurate results in the case of inelastic diffusive Boltzmann equations for hard spheres (inelastic collisions under thermal bath), where overpopulated non-Gaussian exponential tails have been conjectured in computations by stochastic methods [T.V. Noije, M. Ernst, Velocity distributions in homogeneously

  14. Higher-order corrections to the effective potential close to the jamming transition in the perceptron model

    Science.gov (United States)

    Altieri, Ada

    2018-01-01

    In view of the results achieved in a previously related work [A. Altieri, S. Franz, and G. Parisi, J. Stat. Mech. (2016) 093301], 10.1088/1742-5468/2016/09/093301, regarding a Plefka-like expansion of the free energy up to the second order in the perceptron model, we improve the computation here focusing on the role of third-order corrections. The perceptron model is a simple example of constraint satisfaction problem, falling in the same universality class as hard spheres near jamming and hence allowing us to get exact results in high dimensions for more complex settings. Our method enables to define an effective potential (or Thouless-Anderson-Palmer free energy), namely a coarse-grained functional, which depends on the generalized forces and the effective gaps between particles. The analysis of the third-order corrections to the effective potential reveals that, albeit irrelevant in a mean-field framework in the thermodynamic limit, they might instead play a fundamental role in considering finite-size effects. We also study the typical behavior of generalized forces and we show that two kinds of corrections can occur. The first contribution arises since the system is analyzed at a finite distance from jamming, while the second one is due to finite-size corrections. We nevertheless show that third-order corrections in the perturbative expansion vanish in the jamming limit both for the potential and the generalized forces, in agreement with the isostaticity argument proposed by Wyart and coworkers. Finally, we analyze the relevant scaling solutions emerging close to the jamming line, which define a crossover regime connecting the control parameters of the model to an effective temperature.

  15. Numerical investigation of the pulsed NF3 + H2 chemical laser using a model which includes rotational relaxation and semi-classical laser equations

    International Nuclear Information System (INIS)

    Creighton, J.R.

    1975-01-01

    Waveforms and population distributions have been calculated by a numerical model and compared with experiment for an electric-discharge-initiated, pulsed NF 3 + H 2 chemical laser. The model treats each vibrational-rotational state separately, allowing rotational relaxation between adjacent states as well as vibrational relaxation and lasing according to P-branch selection rules. Calculated waveforms agree with experiment and show several features not seen when rotational equilibrium is assumed: simultaneous lasing on many transitions, cascade behavior, spikes due to laser relaxation oscillations, non-Boltzmann rotational distributions, and ''hole burning'' in the population distributions. The calculations give insight into the physical phenomena governing the shape and duration of the waveforms. The effect of varying certain parameters, relaxation rates, temperature, pressure, and diluents, is studied. Best fit to experimental waveforms is obtained when the rotational relaxation rate and collisional line broadening rate are approximately equal at about 10 times the hard sphere collision rate. The IXION computer code, developed for these calculations, is described in detail. In addition, an analytic model is presented which accounts for major features of the total (all transitions) output waveform of the laser assuming rotational equilibrium, a steady state laser model, and constant temperature. A second computer code, MINOTAR, was developed as a general purpose chemical kinetics code. It verifies the analytic model and extends the results to adiabatic reactions where the temperature varies, and can yield waveforms using the assumptions of rotational equilibrium and a steady state laser. The MINOTAR code, being general, can also be used for chemical kinetics problems such as air pollution and combustion

  16. Theoretical interpretation of the nuclear magnetic properties of solid 3He in the context of a four-spin exchange model

    International Nuclear Information System (INIS)

    Roger, Michel.

    1980-06-01

    The model presented in this thesis, with only two adjustable parameters, is alone able to account quantitatively for all the results described in chapter I and interpreted in chapter II. The development of this model was based originally on two essential ideas: - the simple model given in introduction suggests that in a hard-sphere quantum solid, three- and four-particle exchanges may be as important and even more favourable than two-atom exchanges. - By accounting for four-spin exchange terms in the Hamiltonian of the system, fourth power terms of the order parameter (polarisation) liable to give first-order transitions are introduced into the equation of free energy in a molecular field. On the basis of these two ideas the thesis is arranged in two parts: 1) Part one (ch. III to VIII) analyses the consequences, from the viewpoint of magnetic and thermodynamic properties, of a phenomenological Hamiltonian including four-spin exchanges. 2) The aim of part two is to estimate from microscopic equations the hierarchy amongst 2, 3 and 4-particle exchanges. A new approach, due to J.M. Delrieu, is proposed for a realistic wave function approximation accounting for the geometric correlations between hard cores. Reasons are given to justify the existence of a strong four-particle exchange in body-centred cubic 3 He. In a compact hexagonal lattice on the other hand the three-particle exchange is shown to be predominant. However three-particle exchanges promote ferromagnetism, so an ordered ferromagnetic phase is foreseen for compact hexagonal 3 He. A crucial test for our model would be to measure the sign of the Curie-Weiss constant in c.h. 3 He [fr

  17. Definition of mean free path for real gases

    Science.gov (United States)

    Bird, G. A.

    1983-11-01

    Attention is drawn to the inconsistency in the conventional procedure for the definition of a mean free path in a real gas through the classical hard sphere result. It is shown that the variable cross-section hard sphere, or VHS, model can be used to define a mean free path that properly accounts for the temperature exponent of the coefficient of viscosity of the gas. In addition, the VHS model is shown to have advantages over the classical inverse power law models for numerical and analytical studies.

  18. Functional representation for the grand partition function of a multicomponent system of charged particles: Correlation functions of the reference system

    Directory of Open Access Journals (Sweden)

    O.V.Patsahan

    2006-01-01

    Full Text Available Based on the method of collective variables (CV with a reference system, the exact expression for the functional of the grand partition function of a m-component ionic model with charge and size asymmetry is found. Particular attention is paid to the n-th particle correlation functions of the reference system which is presented as a m-component system of "colour" hard spheres of the same diameter. A two-component model is considered in more detail. In this case the recurrence formulas for the correlation functions are found. A general case of a m-component inhomogeneous system of the "colour" hard spheres is also analysed.

  19. Weighted-density functional approach for the solid-liquid interfaces in electrolytes

    International Nuclear Information System (INIS)

    Cherepanova, T.A.; Stekolnikov, A.V.

    1991-09-01

    A weighted-density functional method is proposed to describe the atomic structure of the crystal-melt interface in electrolytes based on a charged-hard-sphere model of salt. The contribution of long-range Coulomb interaction is taken into account in the field formulation: the electrostatic field potential is determined from the Poisson equation. The ion density profiles and crystalline order parameter at the crystal-melt interface in the 1:1 symmetric electrolytes are calculated. The structurization of liquid near the solid surface is described. The results are compared to those for the neutral hard sphere system. The impurity distributions of extremely small concentrations are calculated both for the neutral and charged hard sphere systems. (author). 24 refs, 6 figs, 1 tab

  20. Specific surface area of overlapping spheres in the presence of obstructions.

    Science.gov (United States)

    Jenkins, D R

    2013-02-21

    This study considers the random placement of uniform sized spheres, which may overlap, in the presence of another set of randomly placed (hard) spheres, which do not overlap. The overlapping spheres do not intersect the hard spheres. It is shown that the specific surface area of the collection of overlapping spheres is affected by the hard spheres, such that there is a minimum in the specific surface area as a function of the relative size of the two sets of spheres. The occurrence of the minimum is explained in terms of the break-up of pore connectivity. The configuration can be considered to be a simple model of the structure of a porous composite material. In particular, the overlapping particles represent voids while the hard particles represent fillers. Example materials are pervious concrete, metallurgical coke, ice cream, and polymer composites. We also show how the material properties of such composites are affected by the void structure.

  1. A statistical mechanical model for equilibrium ionization

    International Nuclear Information System (INIS)

    Macris, N.; Martin, P.A.; Pule, J.

    1990-01-01

    A quantum electron interacts with a classical gas of hard spheres and is in thermal equilibrium with it. The interaction is attractive and the electron can form a bound state with the classical particles. It is rigorously shown that in a well defined low density and low temperature limit, the ionization probability for the electron tends to the value predicted by the Saha formula for thermal ionization. In this regime, the electron is found to be in a statistical mixture of a bound and a free state. (orig.)

  2. Dynamics of dense particle disks

    International Nuclear Information System (INIS)

    Araki, S.; Tremaine, S.; Toronto Univ., Canada)

    1986-01-01

    The present investigation of mechanical equilibrium and collisional transport processes in dense, differentially rotating particle disks is based on the Enskog (1922) theory of dense, hard sphere gases, with the single exception that the spheres are inelastic. The viscous instability suggested as a source of Saturn B ring structure does not arise in the models presented, although the ring may be subject to a phase transition analogous to the liquid-solid transition observed in molecular dynamics simulations of elastic hard spheres. In such a case, the ring would alternately exhibit zero-shear, or solid, and high shear, or liquid, zones. 29 references

  3. Granular dynamics simulation of segregation phenomena in bubbling gas-fluidised beds

    NARCIS (Netherlands)

    Hoomans, B.P.B.; Kuipers, J.A.M.; van Swaaij, Willibrordus Petrus Maria

    2000-01-01

    A hard-sphere discrete particle model of a gas-fluidised bed was used in order to simulate segregation phenomena in systems consisting of particles of different sizes. In the model, the gas-phase hydrodynamics is described by the spatially averaged Navier¿Stokes equations for two-phase flow. For

  4. Entropic sampling of simple polymer models within Wang-Landau algorithm

    International Nuclear Information System (INIS)

    Vorontsov-Velyaminov, P N; Volkov, N A; Yurchenko, A A

    2004-01-01

    In this paper we apply a new simulation technique proposed in Wang and Landau (WL) (2001 Phys. Rev. Lett. 86 2050) to sampling of three-dimensional lattice and continuous models of polymer chains. Distributions obtained by homogeneous (unconditional) random walks are compared with results of entropic sampling (ES) within the WL algorithm. While homogeneous sampling gives reliable results typically in the range of 4-5 orders of magnitude, the WL entropic sampling yields them in the range of 20-30 orders and even larger with comparable computer effort. A combination of homogeneous and WL sampling provides reliable data for events with probabilities down to 10 -35 . For the lattice model we consider both the athermal case (self-avoiding walks, SAWs) and the thermal case when an energy is attributed to each contact between nonbonded monomers in a self-avoiding walk. For short chains the simulation results are checked by comparison with the exact data. In WL calculations for chain lengths up to N = 300 scaling relations for SAWs are well reproduced. In the thermal case distribution over the number of contacts is obtained in the N-range up to N = 100 and the canonical averages - internal energy, heat capacity, excess canonical entropy, mean square end-to-end distance - are calculated as a result in a wide temperature range. The continuous model is studied in the athermal case. By sorting conformations of a continuous phantom freely joined N-bonded chain with a unit bond length over a stochastic variable, the minimum distance between nonbonded beads, we determine the probability distribution for the N-bonded chain with hard sphere monomer units over its diameter a in the complete diameter range, 0 ≤ a ≤ 2, within a single ES run. This distribution provides us with excess specific entropy for a set of diameters a in this range. Calculations were made for chain lengths up to N = 100 and results were extrapolated to N → ∞ for a in the range 0 ≤ a ≤ 1.25

  5. Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent

    Energy Technology Data Exchange (ETDEWEB)

    Schofield, Jeremy, E-mail: jmschofi@chem.utoronto.ca; Bayat, Hanif, E-mail: hbayat@chem.utoronto.ca [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)

    2014-09-07

    A Markov state model of the dynamics of a protein-like chain immersed in an implicit hard sphere solvent is derived from first principles for a system of monomers that interact via discontinuous potentials designed to account for local structure and bonding in a coarse-grained sense. The model is based on the assumption that the implicit solvent interacts on a fast time scale with the monomers of the chain compared to the time scale for structural rearrangements of the chain and provides sufficient friction so that the motion of monomers is governed by the Smoluchowski equation. A microscopic theory for the dynamics of the system is developed that reduces to a Markovian model of the kinetics under well-defined conditions. Microscopic expressions for the rate constants that appear in the Markov state model are analyzed and expressed in terms of a temperature-dependent linear combination of escape rates that themselves are independent of temperature. Excellent agreement is demonstrated between the theoretical predictions of the escape rates and those obtained through simulation of a stochastic model of the dynamics of bond formation. Finally, the Markov model is studied by analyzing the eigenvalues and eigenvectors of the matrix of transition rates, and the equilibration process for a simple helix-forming system from an ensemble of initially extended configurations to mainly folded configurations is investigated as a function of temperature for a number of different chain lengths. For short chains, the relaxation is primarily single-exponential and becomes independent of temperature in the low-temperature regime. The profile is more complicated for longer chains, where multi-exponential relaxation behavior is seen at intermediate temperatures followed by a low temperature regime in which the folding becomes rapid and single exponential. It is demonstrated that the behavior of the equilibration profile as the temperature is lowered can be understood in terms of the

  6. Derivation of a Markov state model of the dynamics of a protein-like chain immersed in an implicit solvent

    International Nuclear Information System (INIS)

    Schofield, Jeremy; Bayat, Hanif

    2014-01-01

    A Markov state model of the dynamics of a protein-like chain immersed in an implicit hard sphere solvent is derived from first principles for a system of monomers that interact via discontinuous potentials designed to account for local structure and bonding in a coarse-grained sense. The model is based on the assumption that the implicit solvent interacts on a fast time scale with the monomers of the chain compared to the time scale for structural rearrangements of the chain and provides sufficient friction so that the motion of monomers is governed by the Smoluchowski equation. A microscopic theory for the dynamics of the system is developed that reduces to a Markovian model of the kinetics under well-defined conditions. Microscopic expressions for the rate constants that appear in the Markov state model are analyzed and expressed in terms of a temperature-dependent linear combination of escape rates that themselves are independent of temperature. Excellent agreement is demonstrated between the theoretical predictions of the escape rates and those obtained through simulation of a stochastic model of the dynamics of bond formation. Finally, the Markov model is studied by analyzing the eigenvalues and eigenvectors of the matrix of transition rates, and the equilibration process for a simple helix-forming system from an ensemble of initially extended configurations to mainly folded configurations is investigated as a function of temperature for a number of different chain lengths. For short chains, the relaxation is primarily single-exponential and becomes independent of temperature in the low-temperature regime. The profile is more complicated for longer chains, where multi-exponential relaxation behavior is seen at intermediate temperatures followed by a low temperature regime in which the folding becomes rapid and single exponential. It is demonstrated that the behavior of the equilibration profile as the temperature is lowered can be understood in terms of the

  7. Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

    DEFF Research Database (Denmark)

    Bjørner, Martin Gamel; Kontogeorgis, Georgios

    2016-01-01

    The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (1977) [5] for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA......CPA can accurately correlate both the phase behaviour of CO2+hydrocarbon mixtures as well as mixtures of CO2+a self-associating compound....

  8. Some aspects of equations of state

    International Nuclear Information System (INIS)

    Frisch, H.L.

    1979-02-01

    Some elementary properties of the equation of state of molecules repulsing each other as point centers of force are developed briefly. An inequality for the Lennard--Jones gas is presented. The scaled particle theory equation of state of hard spheres is also reviewed briefly. Means of possibly applying these concepts to represent thermodynamic data on model detonating gases are suggested

  9. RISM theory distribution functions for Lennard--Jones interaction site fluids

    International Nuclear Information System (INIS)

    Johnson, E.; Hazoume, R.P.

    1978-01-01

    Reference interaction site model (RISM) theory distribution functions for Lennard-Jones interaction site fluids are discussed. The comparison with computer simulation results suggests that these distribution functions are as accurate as RISM distribution functions for fused hard sphere molecular fluids

  10. SANS analysis of aqueous ionic perfluoropolyether micelles

    CERN Document Server

    Gambi, C M C; Chittofrati, A; Pieri, R; Baglioni, P; Teixeira, J

    2002-01-01

    Preliminary SANS results of ionic chlorine terminated perfluoropolyether micelles in water are given. The experimental spectra have been analyzed by a two-shell ellipsoidal model for the micellar form factor and a screened Coulombic plus hard-sphere repulsion potential for the structure factor. (orig.)

  11. Chaotic properties of dilute two- and three dimensional random Lorentz gases: Equilibrium systems

    NARCIS (Netherlands)

    van Beijeren, H.; Latz, A.; Dorfman, J.R.

    We compute the Lyapunov spectrum and the Kolmogorov-Sinai entropy for a moving particle placed in a dilute, random array of hard-disk or hard-sphere scatterers, i.e., the dilute Lorentz gas model. This is carried out in two ways. First we use simple kinetic theory arguments to compute the Lyapunov

  12. Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction

    NARCIS (Netherlands)

    Kern, N.; Frenkel, D.

    2003-01-01

    We present a systematic numerical study of the phase behavior of square-well fluids with a "patchy" short-ranged attraction. In particular, we study the effect of the size and number of attractive patches on the fluid–fluid coexistence. The model that we use is a generalization of the hard sphere

  13. Resonance – Journal of Science Education | News

    Indian Academy of Sciences (India)

    pp 44-46 General Article. Identical Distinguishable Gas Particles in the Real World · Carl E Mungan · More Details Fulltext PDF. pp 47-54 Feature Article. Nature Watch: A Tale of Two Turtles · V Deepak · More Details Fulltext PDF. pp 55-72 Classroom. Hard Sphere Simulator: Visualization and Modelling of Atomic Structures.

  14. Resonance – Journal of Science Education | Indian Academy of ...

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education. Shruti Sharma. Articles written in Resonance – Journal of Science Education. Volume 20 Issue 1 January 2015 pp 55-72 Classroom. Hard Sphere Simulator: Visualization and Modelling of Atomic Structures · M Geeta Shruti Sharma A S Panwar M P Gururajan.

  15. Advancing dynamic and thermodynamic modelling of magma oceans

    Science.gov (United States)

    Bower, Dan; Wolf, Aaron; Sanan, Patrick; Tackley, Paul

    2017-04-01

    The techniques for modelling low melt-fraction dynamics in planetary interiors are well-established by supplementing the Stokes equations with Darcy's Law. But modelling high-melt fraction phenomena, relevant to the earliest phase of magma ocean cooling, necessitates parameterisations to capture the dynamics of turbulent flow that are otherwise unresolvable in numerical models. Furthermore, it requires knowledge about the material properties of both solid and melt mantle phases, the latter of which are poorly described by typical equations of state. To address these challenges, we present (1) a new interior evolution model that, in a single formulation, captures both solid and melt dynamics and hence charts the complete cooling trajectory of a planetary mantle, and (2) a physical and intuitive extension of a "Hard Sphere" liquid equation of state (EOS) to describe silicate melt properties for the pressure-temperature (P-T) range of Earth's mantle. Together, these two advancements provide a comprehensive and versatile modelling framework for probing the far-reaching consequences of magma ocean cooling and crystallisation for Earth and other rocky planets. The interior evolution model accounts for heat transfer by conduction, convection, latent heat, and gravitational separation. It uses the finite volume method to ensure energy conservation at each time-step and accesses advanced time integration algorithms by interfacing with PETSc. This ensures it accurately and efficiently computes the dynamics throughout the magma ocean, including within the ultra-thin thermal boundary layers (modelling capabilities. The thermodynamics of mantle melting are represented using a pseudo-one-component model, which retains the simplicity of a standard one-component model while introducing a finite temperature interval for melting (important for multi-component systems). Our new high P-T liquid EOS accurately captures the energetics and physical properties of the partially molten

  16. Modelling

    CERN Document Server

    Spädtke, P

    2013-01-01

    Modeling of technical machines became a standard technique since computer became powerful enough to handle the amount of data relevant to the specific system. Simulation of an existing physical device requires the knowledge of all relevant quantities. Electric fields given by the surrounding boundary as well as magnetic fields caused by coils or permanent magnets have to be known. Internal sources for both fields are sometimes taken into account, such as space charge forces or the internal magnetic field of a moving bunch of charged particles. Used solver routines are briefly described and some bench-marking is shown to estimate necessary computing times for different problems. Different types of charged particle sources will be shown together with a suitable model to describe the physical model. Electron guns are covered as well as different ion sources (volume ion sources, laser ion sources, Penning ion sources, electron resonance ion sources, and H$^-$-sources) together with some remarks on beam transport.

  17. Snow water equivalent monitoring retrieved by assimilating passive microwave observations in a coupled snowpack evolution and microwave emission models over North-Eastern Canada

    Science.gov (United States)

    Royer, A.; Larue, F.; De Sève, D.; Roy, A.; Vionnet, V.; Picard, G.; Cosme, E.

    2017-12-01

    Over northern snow-dominated basins, the snow water equivalent (SWE) is of primary interest for spring streamflow forecasting. SWE retrievals from satellite data are still not well resolved, in particular from microwave (MW) measurements, the only type of data sensible to snow mass. Also, the use of snowpack models is challenging due to the large uncertainties in meteorological input forcings. This project aims to improve SWE prediction by assimilation of satellite brightness temperature (TB), without any ground-based observations. The proposed approach is the coupling of a detailed multilayer snowpack model (Crocus) with a MW snow emission model (DMRT-ML). The assimilation scheme is a Sequential Importance Resampling Particle filter, through ensembles of perturbed meteorological forcings according to their respective uncertainties. Crocus simulations driven by operational meteorological forecasts from the Canadian Global Environmental Multiscale model at 10 km spatial resolution were compared to continuous daily SWE measurements over Québec, North-Eastern Canada (56° - 45°N). The results show a mean bias of the maximum SWE overestimated by 16% with variations up to +32%. This observed large variability could lead to dramatic consequences on spring flood forecasts. Results of Crocus-DMRT-ML coupling compared to surface-based TB measurements (at 11, 19 and 37 GHz) show that the Crocus snowpack microstructure described by sticky hard spheres within DMRT has to be scaled by a snow stickiness of 0.18, significantly reducing the overall RMSE of simulated TBs. The ability of assimilation of daily TBs to correct the simulated SWE is first presented through twin experiments with synthetic data, and then with AMSR-2 satellite time series of TBs along the winter taking into account atmospheric and forest canopy interferences (absorption and emission). The differences between TBs at 19-37 GHz and at 11-19 GHz, in vertical polarization, were assimilated. This assimilation

  18. Time-convolutionless mode-coupling theory near the glass transition: Numerical solutions for the Percus-Yevick model

    International Nuclear Information System (INIS)

    Kimura, Y.; Tokuyama, M.

    2016-01-01

    The full numerical solutions of the time-convolutionless modecoupling theory (TMCT) equation recently proposed by Tokuyama are compared with those of the ideal mode-coupling theory (MCT) equation based on the Percus- Yevick static structure factor for hard spheres qualitatively and quantitatively. The ergodic to non-ergodic transition at the critical volume fraction φ_c predicted by MCT is also shown to occur even for TMCT. Thus, φ_c of TMCT is shown to be much higher than that of MCT. The dynamics of coherent-intermediate scattering functions and their two-step relaxation process in a β stage are also discussed.

  19. Interaction between like-charged colloidal particles in aqueous electrolyte solution: Attractive component arising from solvent granularity

    Directory of Open Access Journals (Sweden)

    R.Akiyama

    2007-12-01

    Full Text Available The potential of mean force (PMF between like-charged colloidal particles immersed in aqueous electrolyte solution is studied using the integral equation theory. Solvent molecules are modeled as neutral hard spheres, and ions and colloidal particles are taken to be charged hard spheres. The Coulomb potentials for ion-ion, ion-colloidal particle, and colloidal particle-colloidal particle pairs are divided by the dielectric constant of water. This simple model is employed to account for the effects of solvent granularity neglected in the so-called primitive model. The van der Waals attraction between colloidal particles, which is an essential constituent of conventional DLVO theory, is omitted in the present model. Nevertheless, when the electrolyte concentration is sufficiently high, attractive regions appear in the PMF. In particular, the interaction at small separations is significantly attractive and the contact of colloidal particles is stabilized. This interesting behavior arises from the effects of the translational motion of solvent molecules.

  20. A general mixture theory. I. Mixtures of spherical molecules

    Science.gov (United States)

    Hamad, Esam Z.

    1996-08-01

    We present a new general theory for obtaining mixture properties from the pure species equations of state. The theory addresses the composition and the unlike interactions dependence of mixture equation of state. The density expansion of the mixture equation gives the exact composition dependence of all virial coefficients. The theory introduces multiple-index parameters that can be calculated from binary unlike interaction parameters. In this first part of the work, details are presented for the first and second levels of approximations for spherical molecules. The second order model is simple and very accurate. It predicts the compressibility factor of additive hard spheres within simulation uncertainty (equimolar with size ratio of three). For nonadditive hard spheres, comparison with compressibility factor simulation data over a wide range of density, composition, and nonadditivity parameter, gave an average error of 2%. For mixtures of Lennard-Jones molecules, the model predictions are better than the Weeks-Chandler-Anderson perturbation theory.

  1. A concise course on the theory of classical liquids basics and selected topics

    CERN Document Server

    Santos, Andrés

    2016-01-01

    This short primer offers non-specialist readers a concise, yet comprehensive introduction to the field of classical fluids – providing both fundamental information and a number of selected topics to bridge the gap between the basics and ongoing research. In particular, hard-sphere systems represent a favorite playground in statistical mechanics, both in and out of equilibrium, as they represent the simplest models of many-body systems of interacting particles, and at higher temperature and densities they have proven to be very useful as reference systems for real fluids. Moreover, their usefulness in the realm of soft condensed matter has become increasingly recognized – for instance, the effective interaction among (sterically stabilized) colloidal particles can be tuned to almost perfectly match the hard-sphere model. These lecture notes present a brief, self-contained overview of equilibrium statistical mechanics of classical fluids, with special applications to both the structural and thermodynamic pr...

  2. Liquid state properties of certain noble and transition metals

    International Nuclear Information System (INIS)

    Bhuiyan, G.M.; Rahman, A.; Khaleque, M.A.; Rashid, R.I.M.A.; Mujibur Rahman, S.M.

    1998-07-01

    Certain structural, thermodynamic and atomic transport properties of a number of liquid noble and transition metals are reported. The underlying theory combines together a simple form of the N-body potential and the thermodynamically self-consistent variational modified hypernetted chain (VMHNC) theory of liquid. The static structure factors calculated by using the VMHNC resemble the hard sphere (HS) values. Consequently the HS model is used to calculate the thermodynamic properties viz. specific heat, entropy, isothermal compressibility and atomic transport properties. (author)

  3. Maximum entropy analysis of liquid diffraction data

    International Nuclear Information System (INIS)

    Root, J.H.; Egelstaff, P.A.; Nickel, B.G.

    1986-01-01

    A maximum entropy method for reducing truncation effects in the inverse Fourier transform of structure factor, S(q), to pair correlation function, g(r), is described. The advantages and limitations of the method are explored with the PY hard sphere structure factor as model input data. An example using real data on liquid chlorine, is then presented. It is seen that spurious structure is greatly reduced in comparison to traditional Fourier transform methods. (author)

  4. Validation of MCDS by comparison of predicted with experimental velocity distribution functions in rarefied normal shocks

    Science.gov (United States)

    Pham-Van-diep, Gerald C.; Erwin, Daniel A.

    1989-01-01

    Velocity distribution functions in normal shock waves in argon and helium are calculated using Monte Carlo direct simulation. These are compared with experimental results for argon at M = 7.18 and for helium at M = 1.59 and 20. For both argon and helium, the variable-hard-sphere (VHS) model is used for the elastic scattering cross section, with the velocity dependence derived from a viscosity-temperature power-law relationship in the way normally used by Bird (1976).

  5. On the second-order temperature jump coefficient of a dilute gas

    Science.gov (United States)

    Radtke, Gregg A.; Hadjiconstantinou, N. G.; Takata, S.; Aoki, K.

    2012-09-01

    We use LVDSMC simulations to calculate the second-order temperature jump coefficient for a dilute gas whose temperature is governed by the Poisson equation with a constant forcing term. Both the hard sphere gas and the BGK model of the Boltzmann equation are considered. Our results show that the temperature jump coefficient is different from the well known linear and steady case where the temperature is governed by the homogeneous heat conduction (Laplace) equation.

  6. Viscosity, thermal diffusivity and Prandtl number of nanoparticle suspensions

    Institute of Scientific and Technical Information of China (English)

    WANG Buxuan; ZHOU Leping; PENG Xiaofeng

    2004-01-01

    Using our reported experimental data of effective thermal conductivity, specific heat capacity and viscosity for CuO nanoparticle suspensions, the corresponding thermal diffusivity and Prandtl number are calculated. With the hard sphere model and considering effects of particle clustering and surface adsorption, the increase of viscosity for nanoparticle suspension observed is explained. It is shown that the effective thermal conductivity will be strongly affected by the formation and correlated spatial distribution of nanoparticle clusters when compared to viscosity in hosting liquid.

  7. Auxeticity of Yukawa Systems with Nanolayers in the (111 Crystallographic Plane

    Directory of Open Access Journals (Sweden)

    Paweł M. Pigłowski

    2017-11-01

    Full Text Available Elastic properties of model crystalline systems, in which the particles interact via the hard potential (infinite when any particles overlap and zero otherwise and the hard-core repulsive Yukawa interaction, were determined by Monte Carlo simulations. The influence of structural modifications, in the form of periodic nanolayers being perpendicular to the crystallographic axis [111], on auxetic properties of the crystal was investigated. It has been shown that the hard sphere nanolayers introduced into Yukawa crystals allow one to control the elastic properties of the system. It has been also found that the introduction of the Yukawa monolayers to the hard sphere crystal induces auxeticity in the [ 11 1 ¯ ] [ 112 ] -direction, while maintaining the negative Poisson’s ratio in the [ 110 ] [ 1 1 ¯ 0 ] -direction, thus expanding the partial auxeticity of the system to an additional important crystallographic direction.

  8. Predicting the Disorder–Order Transition of Solvent-Free Nanoparticle–Organic Hybrid Materials

    KAUST Repository

    Yu, Hsiu-Yu

    2013-07-02

    The transition from a disordered to a face-centered-cubic phase in solvent-free oligomer-tethered nanoparticles is predicted using a density-functional theory for model hard spheres with tethered bead-spring oligomers. The transition occurs without a difference of volume fraction for the two phases, and the phase boundary is influenced by the loss of oligomer configurational entropy relative to an ideal random system in one phase compared with the other. When the particles are localized in the ordered phase, the cooperation of the oligomers in filling the space is hindered. Therefore, shorter oligomers feel a stronger entropic penalty in the ordered solid and favor the disordered phase. Strikingly, we found that the solvent-free system has a later transition than hard spheres for all investigated ratios of oligomer radius of gyration to particle radius. © 2013 American Chemical Society.

  9. Glass-liquid-glass reentrance in mono-component colloidal dispersions

    International Nuclear Information System (INIS)

    Ramirez-Gonzalez, P E; Medina-Noyola, M; Vizcarra-Rendon, A; Guevara-Rodriguez, F de J

    2008-01-01

    The self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics is employed to describe the ergodic-non-ergodic transition in model mono-disperse colloidal dispersions whose particles interact through hard-sphere plus short-ranged attractive forces. The ergodic-non-ergodic phase diagram in the temperature-concentration state space is determined for the hard-sphere plus attractive Yukawa model within the mean spherical approximation for the static structure factor by solving a remarkably simple equation for the localization length of the colloidal particles. Finite real values of this property signals non-ergodicity and determines the non-ergodic parameters f(k) and f s (k). The resulting phase diagram for this system, which involves the existence of reentrant (repulsive and attractive) glass states, is compared with the corresponding prediction of mode coupling theory. Although both theories coincide in the general features of this phase diagram, there are also clear qualitative differences. One of the most relevant is the SCGLE prediction that the ergodic-attractive glass transition does not preempt the gas-liquid phase transition, but always intersects the corresponding spinodal curve on its high-concentration side. We also calculate the ergodic-non-ergodic phase diagram for the sticky hard-sphere model to illustrate the dependence of the predicted SCGLE dynamic phase diagram on the choice of one important constituent element of the SCGLE theory

  10. Glass-liquid-glass reentrance in mono-component colloidal dispersions

    Energy Technology Data Exchange (ETDEWEB)

    Ramirez-Gonzalez, P E; Medina-Noyola, M [Instituto de Fisica ' Manuel Sandoval Vallarta' , Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, 78000 San Luis Potosi, SLP (Mexico); Vizcarra-Rendon, A [Unidad Academica de Fisica, Universidad Autonoma de Zacatecas, Paseo la Bufa y Calzada Solidaridad, 98600, Zacatecas, Zac. (Mexico); Guevara-Rodriguez, F de J [Coordinacion de IngenierIa Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, 07730 Mexico, DF (Mexico)

    2008-05-21

    The self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics is employed to describe the ergodic-non-ergodic transition in model mono-disperse colloidal dispersions whose particles interact through hard-sphere plus short-ranged attractive forces. The ergodic-non-ergodic phase diagram in the temperature-concentration state space is determined for the hard-sphere plus attractive Yukawa model within the mean spherical approximation for the static structure factor by solving a remarkably simple equation for the localization length of the colloidal particles. Finite real values of this property signals non-ergodicity and determines the non-ergodic parameters f(k) and f{sub s}(k). The resulting phase diagram for this system, which involves the existence of reentrant (repulsive and attractive) glass states, is compared with the corresponding prediction of mode coupling theory. Although both theories coincide in the general features of this phase diagram, there are also clear qualitative differences. One of the most relevant is the SCGLE prediction that the ergodic-attractive glass transition does not preempt the gas-liquid phase transition, but always intersects the corresponding spinodal curve on its high-concentration side. We also calculate the ergodic-non-ergodic phase diagram for the sticky hard-sphere model to illustrate the dependence of the predicted SCGLE dynamic phase diagram on the choice of one important constituent element of the SCGLE theory.

  11. Computer simulations and theoretical aspects of the depletion interaction in protein-oligomer mixtures.

    Science.gov (United States)

    Boncina, M; Rescic, J; Kalyuzhnyi, Yu V; Vlachy, V

    2007-07-21

    The depletion interaction between proteins caused by addition of either uncharged or partially charged oligomers was studied using the canonical Monte Carlo simulation technique and the integral equation theory. A protein molecule was modeled in two different ways: either as (i) a hard sphere of diameter 30.0 A with net charge 0, or +5, or (ii) as a hard sphere with discrete charges (depending on the pH of solution) of diameter 45.4 A. The oligomers were pictured as tangentially jointed, uncharged, or partially charged, hard spheres. The ions of a simple electrolyte present in solution were represented by charged hard spheres distributed in the dielectric continuum. In this study we were particularly interested in changes of the protein-protein pair-distribution function, caused by addition of the oligomer component. In agreement with previous studies we found that addition of a nonadsorbing oligomer reduces the phase stability of solution, which is reflected in the shape of the protein-protein pair-distribution function. The value of this function in protein-protein contact increases with increasing oligomer concentration, and is larger for charged oligomers. The range of the depletion interaction and its strength also depend on the length (number of monomer units) of the oligomer chain. The integral equation theory, based on the Wertheim Ornstein-Zernike approach applied in this study, was found to be in fair agreement with Monte Carlo results only for very short oligomers. The computer simulations for a model mimicking the lysozyme molecule (ii) are in qualitative agreement with small-angle neutron experiments for lysozyme-dextran mixtures.

  12. Brownian Dynamics of a Suspension of Particles with Constrained Voronoi Cell Volumes

    KAUST Repository

    Singh, John P.; Walsh, Stuart D. C.; Koch, Donald L.

    2015-01-01

    © 2015 American Chemical Society. Solvent-free polymer-grafted nanoparticle fluids consist of inorganic core particles fluidized by polymers tethered to their surfaces. The attachment of the suspending fluid to the particle surface creates a strong penalty for local variations in the fluid volume surrounding the particles. As a model of such a suspension we perform Brownian dynamics of an equilibrium system consisting of hard spheres which experience a many-particle potential proportional to the variance of the Voronoi volumes surrounding each particle (E = α(Vi-V0)2). The coefficient of proportionality α can be varied such that pure hard sphere dynamics is recovered as α → 0, while an incompressible array of hairy particles is obtained as α →. As α is increased the distribution of Voronoi volumes becomes narrower, the mean coordination number of the particle increases and the variance in the number of nearest neighbors decreases. The nearest neighbor peaks in the pair distribution function are suppressed and shifted to larger radial separations as the constraint acts to maintain relatively uniform interstitial regions. The structure factor of the model suspension satisfies S(k=0) → 0 as α → in accordance with expectation for a single component (particle plus tethered fluid) incompressible system. The tracer diffusivity of the particles is reduced by the volume constraint and goes to zero at φ 0.52, indicating an earlier glass transition than has been observed in hard sphere suspensions. The total pressure of the suspension grows in proportion to (αkBT)1/2 as the strength of the volume-constraint potential grows. This stress arises primarily from the interparticle potential forces, while the hard-sphere collisional contribution to the stress is suppressed by the volume constraint.

  13. Brownian Dynamics of a Suspension of Particles with Constrained Voronoi Cell Volumes

    KAUST Repository

    Singh, John P.

    2015-06-23

    © 2015 American Chemical Society. Solvent-free polymer-grafted nanoparticle fluids consist of inorganic core particles fluidized by polymers tethered to their surfaces. The attachment of the suspending fluid to the particle surface creates a strong penalty for local variations in the fluid volume surrounding the particles. As a model of such a suspension we perform Brownian dynamics of an equilibrium system consisting of hard spheres which experience a many-particle potential proportional to the variance of the Voronoi volumes surrounding each particle (E = α(Vi-V0)2). The coefficient of proportionality α can be varied such that pure hard sphere dynamics is recovered as α → 0, while an incompressible array of hairy particles is obtained as α →. As α is increased the distribution of Voronoi volumes becomes narrower, the mean coordination number of the particle increases and the variance in the number of nearest neighbors decreases. The nearest neighbor peaks in the pair distribution function are suppressed and shifted to larger radial separations as the constraint acts to maintain relatively uniform interstitial regions. The structure factor of the model suspension satisfies S(k=0) → 0 as α → in accordance with expectation for a single component (particle plus tethered fluid) incompressible system. The tracer diffusivity of the particles is reduced by the volume constraint and goes to zero at φ 0.52, indicating an earlier glass transition than has been observed in hard sphere suspensions. The total pressure of the suspension grows in proportion to (αkBT)1/2 as the strength of the volume-constraint potential grows. This stress arises primarily from the interparticle potential forces, while the hard-sphere collisional contribution to the stress is suppressed by the volume constraint.

  14. Irreversible Local Markov Chains with Rapid Convergence towards Equilibrium

    Science.gov (United States)

    Kapfer, Sebastian C.; Krauth, Werner

    2017-12-01

    We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heat bath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric SEP (TASEP), and by a faster variant (lifted TASEP) that we propose here. We discuss how our irreversible hard-sphere Markov chains generalize to arbitrary repulsive pair interactions and carry over to higher dimensions through the concept of lifted Markov chains and the recently introduced factorized Metropolis acceptance rule.

  15. Structure and dynamics of concentrated dispersions of polystyrene latex spheres in glycerol: Static and dynamic x-ray scattering

    International Nuclear Information System (INIS)

    Lumma, D.; Lurio, L. B.; Borthwick, M. A.; Falus, P.; Mochrie, S. G. J.

    2000-01-01

    X-ray photon correlation spectroscopy and small-angle x-ray scattering measurements are applied to characterize the dynamics and structure of concentrated suspensions of charge-stabilized polystyrene latex spheres dispersed in glycerol, for volume fractions between 2.7% and 52%. The static structures of the suspensions show essentially hard-sphere behavior. The short-time dynamics shows good agreement with predictions for the wave-vector-dependent collective diffusion coefficient, which are based on a hard-sphere model [C. W. J. Beenakker and P. Mazur, Physica A 126, 349 (1984)]. However, the intermediate scattering function is found to violate a scaling behavior found previously for a sterically stabilized hard-sphere suspension [P. N. Segre and P. N. Pusey, Phys. Rev. Lett. 77, 771 (1996)]. Our measurements are parametrized in terms of a viscoelastic model for the intermediate scattering function [W. Hess and R. Klein, Adv. Phys. 32, 173 (1983)]. Within this framework, two relaxation modes are predicted to contribute to the decay of the dynamic structure factor, with mode amplitudes depending on both wave vector and volume fraction. Our measurements indicate that, for particle volume fractions smaller than about 0.30, the intermediate scattering function is well described in terms of single-exponential decays, whereas a double-mode structure becomes apparent for more concentrated systems

  16. Examples of Entropy-driven Ordering

    Indian Academy of Sciences (India)

    driven Ordering. Orientational ordering of long objects. Entropy of sliding increases. Freezing in hard-sphere systems. Vibrational entropy increases. Phase separation in hard-sphere binary mixtures with disparate sizes. More room for smaller ...

  17. Simulation of the structure of vacancies in high angle grain boundaries

    International Nuclear Information System (INIS)

    Bristowe, P.D.; Brokman, A.; Spaepen, F.; Balluffi, R.W.

    1980-06-01

    Since the modeling approach used in an earlier work is used at an atomic level, this is the most appropriate and reliable technique available. To complement this study, however, we have also employed a hard sphere dynamic model and a bubble raft model because in the past they have provided useful qualitative insight into the structure of a variety of defects in two-dimensional crystalline and amorphous systems. The computed results form part of a wider investigation of vacancies and interstitials in various grain boundaries in which the binding energies are analyzed and related to the defect structure and form of the interatomic potential

  18. Formation of nanoparticles on reverse micelles: SANS studies

    International Nuclear Information System (INIS)

    Sim, Jae-Hyun; Park, Jaejung; Kim, Myungwoong; Hwan Bang, Jeong; Park, Sangwook; Sohn, Daewon

    2006-01-01

    The structure of polymethyl methacrylate (PMMA) on the surface of reverse micelles was investigated by small-angle neutron scattering (SANS). The water-in-oil microemulsion containing initiators in the inner part of reverse micelle was prepared with surfactant, poly(oxyethylene) nonylphenyl ether (NP5, H(CH 2 ) 9 Ph(OC 2 H 4 ) 5 OH), water, cyclohexane and adequate initiators, sodium metabisulfate (SDS) and potassium persulfate (KPS), for aimed polymerization (PMMA). Various model fittings such as the core-shell sphere model and hard sphere model containing smearing effect reveal that polymer shell thickness changes from 52 to 60 A, respectively, with increase of monomer concentration

  19. Virial Coefficients for the Liquid Argon

    Science.gov (United States)

    Korth, Micheal; Kim, Saesun

    2014-03-01

    We begin with a geometric model of hard colliding spheres and calculate probability densities in an iterative sequence of calculations that lead to the pair correlation function. The model is based on a kinetic theory approach developed by Shinomoto, to which we added an interatomic potential for argon based on the model from Aziz. From values of the pair correlation function at various values of density, we were able to find viral coefficients of liquid argon. The low order coefficients are in good agreement with theoretical hard sphere coefficients, but appropriate data for argon to which these results might be compared is difficult to find.

  20. Theoretical consideration on phase behaviors of poly(ethylene oxide-block-propylene oxide)/LiCF3SO3 systems in lithium battery

    International Nuclear Information System (INIS)

    Ko, Sung Jin; Kim, Sun Joon; Kong, Sung Ho; Bae, Young Chan

    2004-01-01

    A new thermodynamic model is developed based on the extended perturbed hard sphere chain (PHSC) model and melting point depression theory to describe the phase behaviors of copolymer electrolyte/salt systems. The phase behaviors of poly(ethylene oxide-block-propylene oxide)/LiCF 3 SO 3 systems are investigated by thermo-optical analysis (TOA) technique. Quantitative descriptions according to the proposed model are in good agreement with experimental data. The obtained results show that monomer ratio and sequence type of copolymers play a great role in determining eutectic points of the given systems

  1. A neutron scattering study of triblock copolymer micelles

    Energy Technology Data Exchange (ETDEWEB)

    Gerstenberg, M.C.

    1997-11-01

    The thesis describes the neutron scattering experiments performed on poly(ethylene oxide)/poly(propylene oxide)/poly(ethylene oxide) triblock copolymer micelles in aqueous solution. The studies concern the non-ionic triblock copolymer P85 which consists of two outer segments of 25 monomers of ethylene oxide attached to a central part of 40 monomers of propylene oxide. The amphiphilic character of P85 leads to formation of various structures in aqueous solution such as spherical micelles, rod-like structures, and a BCC liquid-crystal mesophase of spherical micelles. The present investigations are centered around the micellar structures. In the first part of this thesis a model for the micelle is developed for which an analytical scattering form factor can be calculated. The micelle is modeled as a solid sphere with tethered Gaussian chains. Good agreement was found between small-angle neutron scattering experiments and the form factor of the spherical P85 micelles. Above 60 deg. C some discrepancies were found between the model and the data which is possibly due to an elongation of the micelles. The second part focuses on the surface-induced ordering of the various micellar aggregates in the P85 concentration-temperature phase diagram. In the spherical micellar phase, neutron reflection measurements indicated a micellar ordering at the hydrophilic surface of quartz. Extensive modeling was performed based on a hard sphere description of the micellar interaction. By convolution of the distribution of hard spheres at a hard wall, obtained from Monte Carlo simulations, and the projected scattering length density of the micelle, a numerical expression was obtained which made it possible to fit the data. The hard-sphere-hard-wall model gave an excellent agreement in the bulk micellar phase. However, for higher concentrations (25 wt % P85) close to the transition from the micellar liquid into a micellar cubic phase, a discrepancy was found between the model and the

  2. A neutron scattering study of triblock copolymer micelles

    International Nuclear Information System (INIS)

    Gerstenberg, M.C.

    1997-11-01

    The thesis describes the neutron scattering experiments performed on poly(ethylene oxide)/poly(propylene oxide)/poly(ethylene oxide) triblock copolymer micelles in aqueous solution. The studies concern the non-ionic triblock copolymer P85 which consists of two outer segments of 25 monomers of ethylene oxide attached to a central part of 40 monomers of propylene oxide. The amphiphilic character of P85 leads to formation of various structures in aqueous solution such as spherical micelles, rod-like structures, and a BCC liquid-crystal mesophase of spherical micelles. The present investigations are centered around the micellar structures. In the first part of this thesis a model for the micelle is developed for which an analytical scattering form factor can be calculated. The micelle is modeled as a solid sphere with tethered Gaussian chains. Good agreement was found between small-angle neutron scattering experiments and the form factor of the spherical P85 micelles. Above 60 deg. C some discrepancies were found between the model and the data which is possibly due to an elongation of the micelles. The second part focuses on the surface-induced ordering of the various micellar aggregates in the P85 concentration-temperature phase diagram. In the spherical micellar phase, neutron reflection measurements indicated a micellar ordering at the hydrophilic surface of quartz. Extensive modeling was performed based on a hard sphere description of the micellar interaction. By convolution of the distribution of hard spheres at a hard wall, obtained from Monte Carlo simulations, and the projected scattering length density of the micelle, a numerical expression was obtained which made it possible to fit the data. The hard-sphere-hard-wall model gave an excellent agreement in the bulk micellar phase. However, for higher concentrations (25 wt % P85) close to the transition from the micellar liquid into a micellar cubic phase, a discrepancy was found between the model and the

  3. Atomistic materials modeling of complex systems: Carbynes, carbon nanotube devices and bulk metallic glasses

    Science.gov (United States)

    Luo, Weiqi

    Method. We propose a new model to analyze the open volume distribution based on the electron density and compare it with the traditional hard sphere model. Results from both models agree well, while the former allows a significantly better physical insight into the open volume distribution. As an additional plus, its results can be connected to experimental results by techniques such as Positron Annihilation Spectroscopy (PAS).

  4. Thermodynamical properties of liquid lanthanides-A variational approach

    Energy Technology Data Exchange (ETDEWEB)

    Patel, H. P. [Department of Physics, Veer Narmad South Gujarat University, Surat 395 007, Gujarat (India); Department of Applied Physics, S. V. National Institute of Technology, Surat 395 007, Gujarat (India); Thakor, P. B., E-mail: pbthakor@rediffmail.com [Department of Physics, Veer Narmad South Gujarat University, Surat 395 007, Gujarat (India); Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat 395 007, Gujarat (India)

    2015-06-24

    Thermodynamical properties like Entropy (S), Internal energy (E) and Helmholtz free energy (F) of liquid lanthanides using a variation principle based on the Gibbs-Bogoliubuv (GB) inequality with Percus Yevick hard sphere reference system have been reported in the present investigation. To describe electron-ion interaction we have used our newly constructed parameter free model potential along with Sarkar et al. local field correction function. Lastly, we conclude that our newly constructed model potential is capable to explain the thermodynamical properties of liquid lanthanides.

  5. Morphological analysis of ionomers

    International Nuclear Information System (INIS)

    1990-01-01

    This report discusses the progress made during the period of April 1st, 1989 and March 31st, 1990. Topics covered are: SANS of Telechelic Ionomers, SANS of Sulfonated Polyurethanes, Effect of Matrix Polarity and Ambient Aging on the Morphology of Sulfonated Polyurethane Ionomers, Adhesive Sphere Model for Analysis of SAXS Data from Ionomers, Comparison of Structure-Property Relationships in Carboxylated and Sulfonated Polyurethane Ionomers, Development of a Liquid-like Hard Sphere Model for Deformed Ionomer Samples, and Polymer Synthesis for Proposed Research

  6. Thermodynamics properties of lanthanide series near melting point-A pseudopotential approach

    Science.gov (United States)

    Suthar, P. H.; Gajjar, P. N.

    2018-04-01

    The present paper deals with computational study of thermodynamics properties for fifteen elements of lanthanide series. The Helmholtz free energy (F), Internal energy (E) and Entropy (S)have been computed using variational method based on the Gibbs-Bogoliubov (GB) along with Percus-Yevick hard sphere reference system and Gajjar's model potential. The local field correction function proposed by Taylor is applied to introduce the exchange and correlation effects in the study of thermodynamics of these metals. The present results in comparison with available theoretical and experimental are found to be in good agreement and confirm the ability of the model potential.

  7. Transparency in high-energy nuclear collisions

    International Nuclear Information System (INIS)

    Karol, P.J.

    1992-01-01

    Problems associated with transparency schemes based on sharp cutoff models are discussed. The soft spheres model of hadron-nucleus and nucleus-nucleus collisions has been used to explore the influence of the realistic nuclear density geometry on transparency. An average nuclear transparency and an average reaction transparency are defined and their dependence on target and projectile dimensions and on the hadron-nucleon collision cross section are described. The results are expected to be valid for projectile energies above several hundred MeV/nucleon through the ultrarelativistic regime. For uniform (hard sphere) nuclear profiles, methods for obtaining effective total transparencies are suggested

  8. Optical absorption of dilute solutions of metals in molten salts

    Energy Technology Data Exchange (ETDEWEB)

    Senatore, G.; Parrinello, M.; Tosi, M.P. (Trieste Univ. (Italy). Ist. di Fisica Teorica; Gruppo Nazionale di Struttura dell material del CNR, Trieste (Italy); International Centre for Theoretical Physics, Trieste (Italy))

    1978-12-23

    The theory of liquid structure for fluids of charged hard spheres is applied to an evaluation of the F-centre model for valence electrons in metal-molten salt solutions at high dilution. Minimization of the free energy yields the groundstate radius of the elctron bubble and hence the optical excitation energy in a Franck-Condon transition, the shift and broadening of the transition due to fluctuations in the bubble radius, the volume of mixing, and the activity of the salt in the solution.

  9. Surface induced ordering of micelles at the solid-liquid interface

    International Nuclear Information System (INIS)

    Gerstenberg, M.C.; Pedersen, J.S.; Smith, G.S.

    1998-01-01

    The surface induced ordering of triblock copolymer micelles in aqueous solution was measured with neutron reflectivity far above the critical micelle concentration. The scattering length density profiles showed a clear indication of ordered layers of micelles perpendicular to a quartz surface. The structure and interactions of the micelles were modeled in detail. The convolution of the center distribution of the micelles, obtained from Monte Carlo simulations of hard spheres at a hard wall, and the projected density of the micelle showed excellent agreement with the experimental profiles. copyright 1998 The American Physical Society

  10. Transport phenomena

    International Nuclear Information System (INIS)

    Kirczenow, G.; Marro, J.

    1974-01-01

    Some simple remarks on the basis of transport theory. - Entropy, dynamics and scattering theory. - Response, relaxation and fluctuation. - Fluctuating hydrodynamics and renormalization of susceptibilities and transport coefficients. - Irreversibility of the transport equations. - Ergodic theory and statistical mechanics. - Correlation functions in Heisenberg magnets. - On the Enskog hard-sphere kinetic eqquation and the transport phenomena of dense simple gases. - What can one learn from Lorentz models. - Conductivity in a magnetic field. - Transport properties in gases in presence of external fields. - Transport properties of dilute gases with internal structure. (orig.) [de

  11. Surface induced ordering of micelles at the solid-liquid interface

    DEFF Research Database (Denmark)

    Gerstenberg, M.C.; Pedersen, J.S.; Smith, G.S.

    1998-01-01

    The surface induced ordering of triblock copolymer micelles in aqueous solution was measured with neutron reflectivity far above the critical micelle concentration. The scattering length density profiles showed a clear indication of ordered layers of micelles perpendicular to a quartz surface....... The structure and interactions of the micelles were modeled in detail. The convolution of the center distribution of the micelles, obtained from Monte Carlo simulations of hard spheres at a hard wall, and the projected density of the micelle showed excellent agreement with the experimental profiles. [S1063-651X...

  12. Selective adsorption of ions in charged slit-systems

    Directory of Open Access Journals (Sweden)

    M.Valiskó

    2013-01-01

    Full Text Available We study the selective adsorption of various cations into a layered slit system using grand canonical Monte Carlo simulations. The slit system is formed by a series of negatively charged membranes. The electrolyte contains two kinds of cations with different sizes and valences modeled by charged hard spheres immersed in a continuum dielectric solvent. We present results for various cases depending on the combinations of the properties of the competing cations. We concentrate to the case when the divalent cations are larger than the monovalent cations. In this case, size and charge have counterbalancing effects, which results in interesting selectivity phenomena.

  13. Early years of Computational Statistical Mechanics

    Science.gov (United States)

    Mareschal, Michel

    2018-05-01

    Evidence that a model of hard spheres exhibits a first-order solid-fluid phase transition was provided in the late fifties by two new numerical techniques known as Monte Carlo and Molecular Dynamics. This result can be considered as the starting point of computational statistical mechanics: at the time, it was a confirmation of a counter-intuitive (and controversial) theoretical prediction by J. Kirkwood. It necessitated an intensive collaboration between the Los Alamos team, with Bill Wood developing the Monte Carlo approach, and the Livermore group, where Berni Alder was inventing Molecular Dynamics. This article tells how it happened.

  14. DSMC simulation and experimental validation of shock interaction in hypersonic low density flow.

    Science.gov (United States)

    Xiao, Hong; Shang, Yuhe; Wu, Di

    2014-01-01

    Direct simulation Monte Carlo (DSMC) of shock interaction in hypersonic low density flow is developed. Three collision molecular models, including hard sphere (HS), variable hard sphere (VHS), and variable soft sphere (VSS), are employed in the DSMC study. The simulations of double-cone and Edney's type IV hypersonic shock interactions in low density flow are performed. Comparisons between DSMC and experimental data are conducted. Investigation of the double-cone hypersonic flow shows that three collision molecular models can predict the trend of pressure coefficient and the Stanton number. HS model shows the best agreement between DSMC simulation and experiment among three collision molecular models. Also, it shows that the agreement between DSMC and experiment is generally good for HS and VHS models in Edney's type IV shock interaction. However, it fails in the VSS model. Both double-cone and Edney's type IV shock interaction simulations show that the DSMC errors depend on the Knudsen number and the models employed for intermolecular interaction. With the increase in the Knudsen number, the DSMC error is decreased. The error is the smallest in HS compared with those in the VHS and VSS models. When the Knudsen number is in the level of 10(-4), the DSMC errors, for pressure coefficient, the Stanton number, and the scale of interaction region, are controlled within 10%.

  15. Modelling Practice

    DEFF Research Database (Denmark)

    Cameron, Ian; Gani, Rafiqul

    2011-01-01

    This chapter deals with the practicalities of building, testing, deploying and maintaining models. It gives specific advice for each phase of the modelling cycle. To do this, a modelling framework is introduced which covers: problem and model definition; model conceptualization; model data...... requirements; model construction; model solution; model verification; model validation and finally model deployment and maintenance. Within the adopted methodology, each step is discussedthrough the consideration of key issues and questions relevant to the modelling activity. Practical advice, based on many...

  16. Leadership Models.

    Science.gov (United States)

    Freeman, Thomas J.

    This paper discusses six different models of organizational structure and leadership, including the scalar chain or pyramid model, the continuum model, the grid model, the linking pin model, the contingency model, and the circle or democratic model. Each model is examined in a separate section that describes the model and its development, lists…

  17. The nature of the colloidal 'glass' transition.

    Science.gov (United States)

    Dawson, Kenneth A; Lawlor, A; DeGregorio, Paolo; McCullagh, Gavin D; Zaccarelli, Emanuela; Foffi, Giuseppe; Tartaglia, Piero

    2003-01-01

    The dynamically arrested state of matter is discussed in the context of athermal systems, such as the hard sphere colloidal arrest. We believe that the singular dynamical behaviour near arrest expressed, for example, in how the diffusion constant vanishes may be 'universal', in a sense to be discussed in the paper. Based on this we argue the merits of studying the problem with simple lattice models. This, by analogy with the the critical point of the Ising model, should lead us to clarify the questions, and begin the program of establishing the degree of universality to be expected. We deal only with 'ideal' athermal dynamical arrest transitions, such as those found for hard sphere systems. However, it is argued that dynamically available volume (DAV) is the relevant order parameter of the transition, and that universal mechanisms may be well expressed in terms of DAV. For simple lattice models we give examples of simple laws that emerge near the dynamical arrest, emphasising the idea of a near-ideal gas of 'holes', interacting to give the power law diffusion constant scaling near the arrest. We also seek to open the discussion of the possibility of an underlying weak coupling theory of the dynamical arrest transition, based on DAV.

  18. Models and role models.

    Science.gov (United States)

    ten Cate, Jacob M

    2015-01-01

    Developing experimental models to understand dental caries has been the theme in our research group. Our first, the pH-cycling model, was developed to investigate the chemical reactions in enamel or dentine, which lead to dental caries. It aimed to leverage our understanding of the fluoride mode of action and was also utilized for the formulation of oral care products. In addition, we made use of intra-oral (in situ) models to study other features of the oral environment that drive the de/remineralization balance in individual patients. This model addressed basic questions, such as how enamel and dentine are affected by challenges in the oral cavity, as well as practical issues related to fluoride toothpaste efficacy. The observation that perhaps fluoride is not sufficiently potent to reduce dental caries in the present-day society triggered us to expand our knowledge in the bacterial aetiology of dental caries. For this we developed the Amsterdam Active Attachment biofilm model. Different from studies on planktonic ('single') bacteria, this biofilm model captures bacteria in a habitat similar to dental plaque. With data from the combination of these models, it should be possible to study separate processes which together may lead to dental caries. Also products and novel agents could be evaluated that interfere with either of the processes. Having these separate models in place, a suggestion is made to design computer models to encompass the available information. Models but also role models are of the utmost importance in bringing and guiding research and researchers. 2015 S. Karger AG, Basel

  19. Model(ing) Law

    DEFF Research Database (Denmark)

    Carlson, Kerstin

    The International Criminal Tribunal for the former Yugoslavia (ICTY) was the first and most celebrated of a wave of international criminal tribunals (ICTs) built in the 1990s designed to advance liberalism through international criminal law. Model(ing) Justice examines the case law of the ICTY...

  20. Models and role models

    NARCIS (Netherlands)

    ten Cate, J.M.

    2015-01-01

    Developing experimental models to understand dental caries has been the theme in our research group. Our first, the pH-cycling model, was developed to investigate the chemical reactions in enamel or dentine, which lead to dental caries. It aimed to leverage our understanding of the fluoride mode of

  1. Small-angle neutron scattering investigation of polyurethane aged in dry and wet air

    Directory of Open Access Journals (Sweden)

    Q. Tian

    2014-05-01

    Full Text Available The microstructures of Estane 5703 aged at 70°C in dry and wet air have been studied by small-angle neutron scattering. The samples were swollen in deuterated toluene for enhancing the contrast. The scattering data show the characteristic domain structure of polyurethanes consisting of soft and hard segments. Debye-Anderson-Brumberger function used with hard sphere structure factor, and the Teubner-Strey model are used to analyze the two-phase domain structure of the polymer. The combined effects of temperature and humidity have a strong disruption effect on the microstructures of Estane. For the sample aged at 70°C in wet air for 1 month, the domain size, described by the correlation length, increases from 2.3 to 3.8 nm and their distance, expressed by hard-sphere interaction radius, increases from 8.4 to 10.6 nm. The structure development is attributed to degradation of polymer chains as revealed by gel permeation chromatography. The hydrolysis of ester links on polymer backbone at 70°C in the presence of water humidity is the main reason for the changes of the microstructure. These findings can contribute to developing predictive models for the safety, performance, and lifetime of polyurethanes.

  2. Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Ribeiro, Mauro C.C.; Pádua, Agílio A.H.; Gomes, Margarida F.C.

    2014-01-01

    Highlights: • We compare different equation of states, EoS, for an ionic liquid under high pressure. • Molecular dynamics, MD, simulations have been used to evaluate the best EoS. • MD simulations show that a group contribution model can be extrapolated to P ∼ 1.0 GPa. • A perturbed hard-sphere EoS also fits the densities calculated by MD simulations. - Abstract: The high-pressure dependence of density given by empirical equation of states (EoS) for the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate (or triflate), [C 4 C 1 im][TfO], is compared with results obtained by molecular dynamics (MD) simulations. Two EoS proposed for [C 4 C 1 im][TfO] in the pressure range of tens of MPa, which give very different densities when extrapolated to pressures beyond the original experiments, are compared with a group contribution model (GCM). The MD simulations provide support that one of the empirical EoS and the GCM is valid in the pressure range of hundreds of MPa. As an alternative to these EoS that are based on modified Tait equations, it is shown that a perturbed hard-sphere EoS based on the Carnahan–Starling–van der Waals equation also fits the densities calculated by MD simulations of [C 4 C 1 im][TfO] up to ∼1.0 GPa

  3. Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

    Energy Technology Data Exchange (ETDEWEB)

    Bansal, Artee; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G., E-mail: wgchap@rice.edu [Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77251 (United States)

    2016-08-21

    A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium. The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.

  4. Non-equilibrium theory of arrested spinodal decomposition

    Energy Technology Data Exchange (ETDEWEB)

    Olais-Govea, José Manuel; López-Flores, Leticia; Medina-Noyola, Magdaleno [Instituto de Física “Manuel Sandoval Vallarta,” Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, SLP (Mexico)

    2015-11-07

    The non-equilibrium self-consistent generalized Langevin equation theory of irreversible relaxation [P. E. Ramŕez-González and M. Medina-Noyola, Phys. Rev. E 82, 061503 (2010); 82, 061504 (2010)] is applied to the description of the non-equilibrium processes involved in the spinodal decomposition of suddenly and deeply quenched simple liquids. For model liquids with hard-sphere plus attractive (Yukawa or square well) pair potential, the theory predicts that the spinodal curve, besides being the threshold of the thermodynamic stability of homogeneous states, is also the borderline between the regions of ergodic and non-ergodic homogeneous states. It also predicts that the high-density liquid-glass transition line, whose high-temperature limit corresponds to the well-known hard-sphere glass transition, at lower temperature intersects the spinodal curve and continues inside the spinodal region as a glass-glass transition line. Within the region bounded from below by this low-temperature glass-glass transition and from above by the spinodal dynamic arrest line, we can recognize two distinct domains with qualitatively different temperature dependence of various physical properties. We interpret these two domains as corresponding to full gas-liquid phase separation conditions and to the formation of physical gels by arrested spinodal decomposition. The resulting theoretical scenario is consistent with the corresponding experimental observations in a specific colloidal model system.

  5. Thermal gravitational radiation of Fermi gases and Fermi liquids

    International Nuclear Information System (INIS)

    Schafer, G.; Dehnen, H.

    1983-01-01

    In view of neutron stars the gravitational radiation power of the thermal ''zero-sound'' phonons of a Fermi liquid and the gravitational bremsstrahlung of a degenerate Fermi gas is calculated on the basis of a hard-sphere Fermi particle model. We find for the gravitational radiation power per unit volume P/sub( s/)approx. =[(9π)/sup 1/3//5] x GQ n/sup 5/3/(kT) 4 h 2 c 5 and P/sub( g/)approx. =(4 5 /5 3 )(3/π)/sup 2/3/ G a 2 n/sup 5/3/(kT) 4 /h 2 c 5 for the cases of ''zero sound'' and bremsstrahlung, respectively. Here Q = 4πa 2 is the total cross section of the hard-sphere fermions, where a represents the radius of their hard-core potential. The application to very young neutron stars results in a total gravitational luminosity of about 10 31 erg/sec

  6. Non-ergodicity transition and multiple glasses in binary mixtures: on the accuracy of the input static structure in the mode coupling theory

    International Nuclear Information System (INIS)

    Tchangnwa Nya, F; Ayadim, A; Germain, Ph; Amokrane, S

    2012-01-01

    We examine the question of the accuracy of the static correlation functions used as input in the mode coupling theory (MCT) of non-ergodic states in binary mixtures. We first consider hard-sphere mixtures and compute the static pair structure from the Ornstein-Zernike equations with the Percus-Yevick closure and more accurate ones that use bridge functions deduced from Rosenfeld’s fundamental measures functional. The corresponding MCT predictions for the non-ergodicity lines and the transitions between multiple glassy states are determined from the long-time limit of the density autocorrelation functions. We find that while the non-ergodicity transition line is not very sensitive to the input static structure, up to diameter ratios D 2 /D 1 = 10, quantitative differences exist for the transitions between different glasses. The discrepancies with the more accurate closures become even qualitative for sufficiently asymmetric mixtures. They are correlated with the incorrect behavior of the PY structure at high size asymmetry. From the example of ultra-soft potential it is argued that this issue is of general relevance beyond the hard-sphere model. (paper)

  7. Experimental determination of order in non-equilibrium solids using colloidal gels

    International Nuclear Information System (INIS)

    Gao Yongxiang; Kilfoil, Maria

    2004-01-01

    The idea of quantifying order in disordered systems has been introduced recently by Torquato and co-workers (2000 Phys. Rev. E 62 993-1001). We are interested in the application of this idea to measure structure in non-equilibrium systems. Here we focus on gels, using as a model system colloidal gels formed from hard spheres with polymer added to the systems to induce a controlled, weak attraction. To describe the structure of the gels we use real space imaging via confocal microscopy to obtain the full three-dimensional structure. We measure experimentally both translational order and bond angle correlations, defining a new (refined) translational order parameter that is sensitive to long range order in these non-random packings. This metric is also sensitive to anisotropy, which should be important in the many physical situations where an external force is present. The bond angle distribution shows coordinated organization. To give a clearer physical picture for gels, we compare the experimental data to computer generated hard sphere systems

  8. Transition flow ion transport via integral Boltzmann equation

    International Nuclear Information System (INIS)

    Darcie, T.E.

    1983-10-01

    A new approach is developed to solve the Integral Boltzmann Equation for the evolving velocity distribution of a source of ions, undergoing electrostatic acceleration through a neutral gas target. The theory is applicable to arbitrarily strong electric fields, any ion/neutral mass ratio greater than unity, and is not limited to spatially isotropic gas targets. A hard sphere collision model is used, with a provision for inelasticity. Both axial and radial velocity distributions are calculated for applications where precollision radial velocities are negligible, as is the case for ion beam extractions from high pressure sources. Theoretical predictions are tested through an experiment in which an atmospheric pressure ion source is coupled to a high vacuum energy analyser. Excellent agreement results for configurations in which the radial velocity remains small. Velocity distributions are applied to predicting the efficiency of coupling an atmospheric pressure ion source to a quadrupole mass spectrometer and results clearly indicate the most desirable extracting configuration. A method is devised to calculate ion-molecule hard sphere collision cross sections for easily fragmented organic ions

  9. Modelling SDL, Modelling Languages

    Directory of Open Access Journals (Sweden)

    Michael Piefel

    2007-02-01

    Full Text Available Today's software systems are too complex to implement them and model them using only one language. As a result, modern software engineering uses different languages for different levels of abstraction and different system aspects. Thus to handle an increasing number of related or integrated languages is the most challenging task in the development of tools. We use object oriented metamodelling to describe languages. Object orientation allows us to derive abstract reusable concept definitions (concept classes from existing languages. This language definition technique concentrates on semantic abstractions rather than syntactical peculiarities. We present a set of common concept classes that describe structure, behaviour, and data aspects of high-level modelling languages. Our models contain syntax modelling using the OMG MOF as well as static semantic constraints written in OMG OCL. We derive metamodels for subsets of SDL and UML from these common concepts, and we show for parts of these languages that they can be modelled and related to each other through the same abstract concepts.

  10. Modelling the models

    CERN Multimedia

    Anaïs Schaeffer

    2012-01-01

    By analysing the production of mesons in the forward region of LHC proton-proton collisions, the LHCf collaboration has provided key information needed to calibrate extremely high-energy cosmic ray models.   Average transverse momentum (pT) as a function of rapidity loss ∆y. Black dots represent LHCf data and the red diamonds represent SPS experiment UA7 results. The predictions of hadronic interaction models are shown by open boxes (sibyll 2.1), open circles (qgsjet II-03) and open triangles (epos 1.99). Among these models, epos 1.99 shows the best overall agreement with the LHCf data. LHCf is dedicated to the measurement of neutral particles emitted at extremely small angles in the very forward region of LHC collisions. Two imaging calorimeters – Arm1 and Arm2 – take data 140 m either side of the ATLAS interaction point. “The physics goal of this type of analysis is to provide data for calibrating the hadron interaction models – the well-known &...

  11. Thermodynamics and elastic moduli of fluids with steeply repulsive potentials

    Science.gov (United States)

    Heyes, D. M.

    1997-08-01

    Analytic expressions for the thermodynamic properties and elastic moduli of molecular fluids interacting with steeply repulsive potentials are derived using Rowlinson's hard-sphere perturbation treatment which employs a softness parameter, λ specifying the deviation from the hard-sphere potential. Generic potentials of this form might be used to represent the interactions between near-hard-sphere stabilized colloids. Analytic expressions for the equivalent hard-sphere diameter of inverse power [ɛ(σ/r)n where ɛ sets the energy scale and σ the distance scale] exponential and logarithmic potential forms are derived using the Barker-Henderson formula. The internal energies in the hard-sphere limit are predicted essentially exactly by the perturbation approach when compared against molecular dynamics simulation data using the same potentials. The elastic moduli are similarly accurately predicted in the hard-sphere limit, as they are trivially related to the internal energy. The compressibility factors from the perturbation expansion do not compare as favorably with simulation data, and in this case the Carnahan-Starling equation of state prediction using the analytic effective hard-sphere diameter would appear to be a preferable route for this thermodynamic property. A more refined state point dependent definition for the effective hard-sphere diameter is probably required for this property.

  12. Kinetic theory of nonlinear viscous flow in two and three dimensions

    NARCIS (Netherlands)

    Ernst, M.H.; Cichocki, B.; Dorfman, J.R.; Sharma, J.; Beijeren, H. van

    1978-01-01

    On the basis of a nonlinear kinetic equation for a moderately dense system of hard spheres and disks it is shown that shear and normal stresses in a steady-state, uniform shear flow contain singular contributions of the form ¦X¦3/2 for hard spheres, or ¦X¦ log ¦X¦ for hard disks. HereX is

  13. Modelling Overview

    DEFF Research Database (Denmark)

    Larsen, Lars Bjørn; Vesterager, Johan

    This report provides an overview of the existing models of global manufacturing, describes the required modelling views and associated methods and identifies tools, which can provide support for this modelling activity.The model adopted for global manufacturing is that of an extended enterprise s...

  14. Document Models

    Directory of Open Access Journals (Sweden)

    A.A. Malykh

    2017-08-01

    Full Text Available In this paper, the concept of locally simple models is considered. Locally simple models are arbitrarily complex models built from relatively simple components. A lot of practically important domains of discourse can be described as locally simple models, for example, business models of enterprises and companies. Up to now, research in human reasoning automation has been mainly concentrated around the most intellectually intensive activities, such as automated theorem proving. On the other hand, the retailer business model is formed from ”jobs”, and each ”job” can be modelled and automated more or less easily. At the same time, the whole retailer model as an integrated system is extremely complex. In this paper, we offer a variant of the mathematical definition of a locally simple model. This definition is intended for modelling a wide range of domains. Therefore, we also must take into account the perceptual and psychological issues. Logic is elitist, and if we want to attract to our models as many people as possible, we need to hide this elitism behind some metaphor, to which ’ordinary’ people are accustomed. As such a metaphor, we use the concept of a document, so our locally simple models are called document models. Document models are built in the paradigm of semantic programming. This allows us to achieve another important goal - to make the documentary models executable. Executable models are models that can act as practical information systems in the described domain of discourse. Thus, if our model is executable, then programming becomes redundant. The direct use of a model, instead of its programming coding, brings important advantages, for example, a drastic cost reduction for development and maintenance. Moreover, since the model is well and sound, and not dissolved within programming modules, we can directly apply AI tools, in particular, machine learning. This significantly expands the possibilities for automation and

  15. Model theory

    CERN Document Server

    Chang, CC

    2012-01-01

    Model theory deals with a branch of mathematical logic showing connections between a formal language and its interpretations or models. This is the first and most successful textbook in logical model theory. Extensively updated and corrected in 1990 to accommodate developments in model theoretic methods - including classification theory and nonstandard analysis - the third edition added entirely new sections, exercises, and references. Each chapter introduces an individual method and discusses specific applications. Basic methods of constructing models include constants, elementary chains, Sko

  16. Modeling Methods

    Science.gov (United States)

    Healy, Richard W.; Scanlon, Bridget R.

    2010-01-01

    Simulation models are widely used in all types of hydrologic studies, and many of these models can be used to estimate recharge. Models can provide important insight into the functioning of hydrologic systems by identifying factors that influence recharge. The predictive capability of models can be used to evaluate how changes in climate, water use, land use, and other factors may affect recharge rates. Most hydrological simulation models, including watershed models and groundwater-flow models, are based on some form of water-budget equation, so the material in this chapter is closely linked to that in Chapter 2. Empirical models that are not based on a water-budget equation have also been used for estimating recharge; these models generally take the form of simple estimation equations that define annual recharge as a function of precipitation and possibly other climatic data or watershed characteristics.Model complexity varies greatly. Some models are simple accounting models; others attempt to accurately represent the physics of water movement through each compartment of the hydrologic system. Some models provide estimates of recharge explicitly; for example, a model based on the Richards equation can simulate water movement from the soil surface through the unsaturated zone to the water table. Recharge estimates can be obtained indirectly from other models. For example, recharge is a parameter in groundwater-flow models that solve for hydraulic head (i.e. groundwater level). Recharge estimates can be obtained through a model calibration process in which recharge and other model parameter values are adjusted so that simulated water levels agree with measured water levels. The simulation that provides the closest agreement is called the best fit, and the recharge value used in that simulation is the model-generated estimate of recharge.

  17. Galactic models

    International Nuclear Information System (INIS)

    Buchler, J.R.; Gottesman, S.T.; Hunter, J.H. Jr.

    1990-01-01

    Various papers on galactic models are presented. Individual topics addressed include: observations relating to galactic mass distributions; the structure of the Galaxy; mass distribution in spiral galaxies; rotation curves of spiral galaxies in clusters; grand design, multiple arm, and flocculent spiral galaxies; observations of barred spirals; ringed galaxies; elliptical galaxies; the modal approach to models of galaxies; self-consistent models of spiral galaxies; dynamical models of spiral galaxies; N-body models. Also discussed are: two-component models of galaxies; simulations of cloudy, gaseous galactic disks; numerical experiments on the stability of hot stellar systems; instabilities of slowly rotating galaxies; spiral structure as a recurrent instability; model gas flows in selected barred spiral galaxies; bar shapes and orbital stochasticity; three-dimensional models; polar ring galaxies; dynamical models of polar rings

  18. Model-model Perencanaan Strategik

    OpenAIRE

    Amirin, Tatang M

    2005-01-01

    The process of strategic planning, used to be called as long-term planning, consists of several components, including strategic analysis, setting strategic direction (covering of mission, vision, and values), and action planning. Many writers develop models representing the steps of the strategic planning process, i.e. basic planning model, problem-based planning model, scenario model, and organic or self-organizing model.

  19. Event Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2001-01-01

    The purpose of this chapter is to discuss conceptual event modeling within a context of information modeling. Traditionally, information modeling has been concerned with the modeling of a universe of discourse in terms of information structures. However, most interesting universes of discourse...... are dynamic and we present a modeling approach that can be used to model such dynamics.We characterize events as both information objects and change agents (Bækgaard 1997). When viewed as information objects events are phenomena that can be observed and described. For example, borrow events in a library can...

  20. Chaos, entropy, and life-time in classical and quantum systems; Chaos, entropie et duree de vie dans les systemes classiques et quantiques

    Energy Technology Data Exchange (ETDEWEB)

    Seyed Majid Saberi Fathi

    2007-07-15

    In this thesis, we first study Lorentz gas as a billiard ball with elastic collision with the obstacles and a system of hard spheres in 2-dimensions. We study a numerical simulation of the dynamical system and we investigate the entropy increasing in non-equilibrium with time under the effect of collisions and its relation to positive Lyapunov exponents. Then, we study a decay model in a quantum system called Friedrichs model. We consider coupling of the kaons and environment with continuous energies. Then, we show that this model is well adapted to describe oscillation, regeneration, decay and CP violation of a kaonic system. In addition, we apply in the Friedrichs model, the time super-operator formalism that predicts the resonance, i.e. the survival probability of the instable states. (author)

  1. Prediction of the filtrate particle size distribution from the pore size distribution in membrane filtration: Numerical correlations from computer simulations

    Science.gov (United States)

    Marrufo-Hernández, Norma Alejandra; Hernández-Guerrero, Maribel; Nápoles-Duarte, José Manuel; Palomares-Báez, Juan Pedro; Chávez-Rojo, Marco Antonio

    2018-03-01

    We present a computational model that describes the diffusion of a hard spheres colloidal fluid through a membrane. The membrane matrix is modeled as a series of flat parallel planes with circular pores of different sizes and random spatial distribution. This model was employed to determine how the size distribution of the colloidal filtrate depends on the size distributions of both, the particles in the feed and the pores of the membrane, as well as to describe the filtration kinetics. A Brownian dynamics simulation study considering normal distributions was developed in order to determine empirical correlations between the parameters that characterize these distributions. The model can also be extended to other distributions such as log-normal. This study could, therefore, facilitate the selection of membranes for industrial or scientific filtration processes once the size distribution of the feed is known and the expected characteristics in the filtrate have been defined.

  2. Chaos, entropy, and life-time in classical and quantum systems

    International Nuclear Information System (INIS)

    Seyed Majid Saberi Fathi

    2007-07-01

    In this thesis, we first study Lorentz gas as a billiard ball with elastic collision with the obstacles and a system of hard spheres in 2-dimensions. We study a numerical simulation of the dynamical system and we investigate the entropy increasing in non-equilibrium with time under the effect of collisions and its relation to positive Lyapunov exponents. Then, we study a decay model in a quantum system called Friedrichs model. We consider coupling of the kaons and environment with continuous energies. Then, we show that this model is well adapted to describe oscillation, regeneration, decay and CP violation of a kaonic system. In addition, we apply in the Friedrichs model, the time super-operator formalism that predicts the resonance, i.e. the survival probability of the instable states. (author)

  3. Modelling survival

    DEFF Research Database (Denmark)

    Ashauer, Roman; Albert, Carlo; Augustine, Starrlight

    2016-01-01

    The General Unified Threshold model for Survival (GUTS) integrates previously published toxicokinetic-toxicodynamic models and estimates survival with explicitly defined assumptions. Importantly, GUTS accounts for time-variable exposure to the stressor. We performed three studies to test...

  4. Constitutive Models

    DEFF Research Database (Denmark)

    Sales-Cruz, Mauricio; Piccolo, Chiara; Heitzig, Martina

    2011-01-01

    covered, illustrating several models such as the Wilson equation and NRTL equation, along with their solution strategies. A section shows how to use experimental data to regress the property model parameters using a least squares approach. A full model analysis is applied in each example that discusses...... the degrees of freedom, dependent and independent variables and solution strategy. Vapour-liquid and solid-liquid equilibrium is covered, and applications to droplet evaporation and kinetic models are given....

  5. Interface models

    DEFF Research Database (Denmark)

    Ravn, Anders P.; Staunstrup, Jørgen

    1994-01-01

    This paper proposes a model for specifying interfaces between concurrently executing modules of a computing system. The model does not prescribe a particular type of communication protocol and is aimed at describing interfaces between both software and hardware modules or a combination of the two....... The model describes both functional and timing properties of an interface...

  6. Hydrological models are mediating models

    Science.gov (United States)

    Babel, L. V.; Karssenberg, D.

    2013-08-01

    Despite the increasing role of models in hydrological research and decision-making processes, only few accounts of the nature and function of models exist in hydrology. Earlier considerations have traditionally been conducted while making a clear distinction between physically-based and conceptual models. A new philosophical account, primarily based on the fields of physics and economics, transcends classes of models and scientific disciplines by considering models as "mediators" between theory and observations. The core of this approach lies in identifying models as (1) being only partially dependent on theory and observations, (2) integrating non-deductive elements in their construction, and (3) carrying the role of instruments of scientific enquiry about both theory and the world. The applicability of this approach to hydrology is evaluated in the present article. Three widely used hydrological models, each showing a different degree of apparent physicality, are confronted to the main characteristics of the "mediating models" concept. We argue that irrespective of their kind, hydrological models depend on both theory and observations, rather than merely on one of these two domains. Their construction is additionally involving a large number of miscellaneous, external ingredients, such as past experiences, model objectives, knowledge and preferences of the modeller, as well as hardware and software resources. We show that hydrological models convey the role of instruments in scientific practice by mediating between theory and the world. It results from these considerations that the traditional distinction between physically-based and conceptual models is necessarily too simplistic and refers at best to the stage at which theory and observations are steering model construction. The large variety of ingredients involved in model construction would deserve closer attention, for being rarely explicitly presented in peer-reviewed literature. We believe that devoting

  7. Effects of monohydric alcohols and polyols on the thermal stability of a protein

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Shota [Graduate School of Energy Science, Kyoto University, Uji, Kyoto 611-0011 (Japan); Kinoshita, Masahiro, E-mail: kinoshit@iae.kyoto-u.ac.jp [Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011 (Japan)

    2016-03-28

    The thermal stability of a protein is lowered by the addition of a monohydric alcohol, and this effect becomes larger as the size of hydrophobic group in an alcohol molecule increases. By contrast, it is enhanced by the addition of a polyol possessing two or more hydroxyl groups per molecule, and this effect becomes larger as the number of hydroxyl groups increases. Here, we show that all of these experimental observations can be reproduced even in a quantitative sense by rigid-body models focused on the entropic effect originating from the translational displacement of solvent molecules. The solvent is either pure water or water-cosolvent solution. Three monohydric alcohols and five polyols are considered as cosolvents. In the rigid-body models, a protein is a fused hard spheres accounting for the polyatomic structure in the atomic detail, and the solvent is formed by hard spheres or a binary mixture of hard spheres with different diameters. The effective diameter of cosolvent molecules and the packing fractions of water and cosolvent, which are crucially important parameters, are carefully estimated using the experimental data of properties such as the density of solid crystal of cosolvent, parameters in the pertinent cosolvent-cosolvent interaction potential, and density of water-cosolvent solution. We employ the morphometric approach combined with the integral equation theory, which is best suited to the physical interpretation of the calculation result. It is argued that the degree of solvent crowding in the bulk is the key factor. When it is made more serious by the cosolvent addition, the solvent-entropy gain upon protein folding is magnified, leading to the enhanced thermal stability. When it is made less serious, the opposite is true. The mechanism of the effects of monohydric alcohols and polyols is physically the same as that of sugars. However, when the rigid-body models are employed for the effect of urea, its addition is predicted to enhance the

  8. ICRF modelling

    International Nuclear Information System (INIS)

    Phillips, C.K.

    1985-12-01

    This lecture provides a survey of the methods used to model fast magnetosonic wave coupling, propagation, and absorption in tokamaks. The validity and limitations of three distinct types of modelling codes, which will be contrasted, include discrete models which utilize ray tracing techniques, approximate continuous field models based on a parabolic approximation of the wave equation, and full field models derived using finite difference techniques. Inclusion of mode conversion effects in these models and modification of the minority distribution function will also be discussed. The lecture will conclude with a presentation of time-dependent global transport simulations of ICRF-heated tokamak discharges obtained in conjunction with the ICRF modelling codes. 52 refs., 15 figs

  9. Destruction of superfluidity by disorder in one dimension

    International Nuclear Information System (INIS)

    Zhang, L.; Ma, M.

    1988-01-01

    We study the effect of disorder on the superfluidity of the hard-sphere Bose gas in one dimension. This system is equivalent to the spin-(1/2 XY model with a random transverse field, which in turn can be mapped onto a disordered spinless-fermion model. We show that the localization of all fermionic states implies an exponential decay in the spin-spin correlation function and hence the instability of the superfluid against any amount of disorder. We point out a fundamental difference in the characteristics of the Jordan-Wigner transformation between the pure and disordered systems. Generalization of our results beyond the present model and implications to disordered superconductivity are discussed

  10. Localization switching of a large object in a crowded cavity: A rigid/soft object prefers surface/inner positioning

    Science.gov (United States)

    Shew, Chwen-Yang; Oda, Soutaro; Yoshikawa, Kenichi

    2017-11-01

    For living cells in the real world, a large organelle is commonly positioned in the inner region away from membranes, such as the nucleus of eukaryotic cells, the nucleolus of nuclei, mitochondria, chloroplast, Golgi body, etc. It contradicts the expectation by the current depletion-force theory in that the larger particle should be excluded from the inner cell space onto cell boundaries in a crowding media. Here we simply model a sizable organelle as a soft-boundary large particle allowing crowders, which are smaller hard spheres in the model, to intrude across its boundary. The results of Monte Carlo simulation indicate that the preferential location of the larger particle switches from the periphery into the inner region of the cavity by increasing its softness. An integral equation theory is further developed to account for the structural features of the model, and the theoretical predictions are found consistent with our simulation results.

  11. Modelling in Business Model design

    NARCIS (Netherlands)

    Simonse, W.L.

    2013-01-01

    It appears that business model design might not always produce a design or model as the expected result. However when designers are involved, a visual model or artefact is produced. To assist strategic managers in thinking about how they can act, the designers challenge is to combine strategy and

  12. Eclipse models

    International Nuclear Information System (INIS)

    Michel, F.C.

    1989-01-01

    Three existing eclipse models for the PSR 1957 + 20 pulsar are discussed in terms of their requirements and the information they yield about the pulsar wind: the interacting wind from a companion model, the magnetosphere model, and the occulting disk model. It is shown out that the wind model requires an MHD wind from the pulsar, with enough particles that the Poynting flux of the wind can be thermalized; in this model, a large flux of energetic radiation from the pulsar is required to accompany the wind and drive the wind off the companion. The magnetosphere model requires an EM wind, which is Poynting flux dominated; the advantage of this model over the wind model is that the plasma density inside the magnetosphere can be orders of magnitude larger than in a magnetospheric tail blown back by wind interaction. The occulting disk model also requires an EM wind so that the interaction would be pushed down onto the companion surface, minimizing direct interaction of the wind with the orbiting macroscopic particles

  13. Ventilation Model

    International Nuclear Information System (INIS)

    Yang, H.

    1999-01-01

    The purpose of this analysis and model report (AMR) for the Ventilation Model is to analyze the effects of pre-closure continuous ventilation in the Engineered Barrier System (EBS) emplacement drifts and provide heat removal data to support EBS design. It will also provide input data (initial conditions, and time varying boundary conditions) for the EBS post-closure performance assessment and the EBS Water Distribution and Removal Process Model. The objective of the analysis is to develop, describe, and apply calculation methods and models that can be used to predict thermal conditions within emplacement drifts under forced ventilation during the pre-closure period. The scope of this analysis includes: (1) Provide a general description of effects and heat transfer process of emplacement drift ventilation. (2) Develop a modeling approach to simulate the impacts of pre-closure ventilation on the thermal conditions in emplacement drifts. (3) Identify and document inputs to be used for modeling emplacement ventilation. (4) Perform calculations of temperatures and heat removal in the emplacement drift. (5) Address general considerations of the effect of water/moisture removal by ventilation on the repository thermal conditions. The numerical modeling in this document will be limited to heat-only modeling and calculations. Only a preliminary assessment of the heat/moisture ventilation effects and modeling method will be performed in this revision. Modeling of moisture effects on heat removal and emplacement drift temperature may be performed in the future

  14. Mathematical modelling

    DEFF Research Database (Denmark)

    Blomhøj, Morten

    2004-01-01

    Developing competences for setting up, analysing and criticising mathematical models are normally seen as relevant only from and above upper secondary level. The general belief among teachers is that modelling activities presuppose conceptual understanding of the mathematics involved. Mathematical...... roots for the construction of important mathematical concepts. In addition competences for setting up, analysing and criticising modelling processes and the possible use of models is a formative aim in this own right for mathematics teaching in general education. The paper presents a theoretical...... modelling, however, can be seen as a practice of teaching that place the relation between real life and mathematics into the centre of teaching and learning mathematics, and this is relevant at all levels. Modelling activities may motivate the learning process and help the learner to establish cognitive...

  15. Mathematical modelling

    CERN Document Server

    2016-01-01

    This book provides a thorough introduction to the challenge of applying mathematics in real-world scenarios. Modelling tasks rarely involve well-defined categories, and they often require multidisciplinary input from mathematics, physics, computer sciences, or engineering. In keeping with this spirit of modelling, the book includes a wealth of cross-references between the chapters and frequently points to the real-world context. The book combines classical approaches to modelling with novel areas such as soft computing methods, inverse problems, and model uncertainty. Attention is also paid to the interaction between models, data and the use of mathematical software. The reader will find a broad selection of theoretical tools for practicing industrial mathematics, including the analysis of continuum models, probabilistic and discrete phenomena, and asymptotic and sensitivity analysis.

  16. Model : making

    OpenAIRE

    Bottle, Neil

    2013-01-01

    The Model : making exhibition was curated by Brian Kennedy in collaboration with Allies & Morrison in September 2013. For the London Design Festival, the Model : making exhibition looked at the increased use of new technologies by both craft-makers and architectural model makers. In both practices traditional ways of making by hand are increasingly being combined with the latest technologies of digital imaging, laser cutting, CNC machining and 3D printing. This exhibition focussed on ...

  17. Model building

    International Nuclear Information System (INIS)

    Frampton, Paul H.

    1998-01-01

    In this talk I begin with some general discussion of model building in particle theory, emphasizing the need for motivation and testability. Three illustrative examples are then described. The first is the Left-Right model which provides an explanation for the chirality of quarks and leptons. The second is the 331-model which offers a first step to understanding the three generations of quarks and leptons. Third and last is the SU(15) model which can accommodate the light leptoquarks possibly seen at HERA

  18. Model building

    International Nuclear Information System (INIS)

    Frampton, P.H.

    1998-01-01

    In this talk I begin with some general discussion of model building in particle theory, emphasizing the need for motivation and testability. Three illustrative examples are then described. The first is the Left-Right model which provides an explanation for the chirality of quarks and leptons. The second is the 331-model which offers a first step to understanding the three generations of quarks and leptons. Third and last is the SU(15) model which can accommodate the light leptoquarks possibly seen at HERA. copyright 1998 American Institute of Physics

  19. Modeling Documents with Event Model

    Directory of Open Access Journals (Sweden)

    Longhui Wang

    2015-08-01

    Full Text Available Currently deep learning has made great breakthroughs in visual and speech processing, mainly because it draws lessons from the hierarchical mode that brain deals with images and speech. In the field of NLP, a topic model is one of the important ways for modeling documents. Topic models are built on a generative model that clearly does not match the way humans write. In this paper, we propose Event Model, which is unsupervised and based on the language processing mechanism of neurolinguistics, to model documents. In Event Model, documents are descriptions of concrete or abstract events seen, heard, or sensed by people and words are objects in the events. Event Model has two stages: word learning and dimensionality reduction. Word learning is to learn semantics of words based on deep learning. Dimensionality reduction is the process that representing a document as a low dimensional vector by a linear mode that is completely different from topic models. Event Model achieves state-of-the-art results on document retrieval tasks.

  20. Investigation of electronic transport properties of some liquid transition metals

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

  1. Underscreening in ionic liquids: a first principles analysis

    Science.gov (United States)

    Rotenberg, Benjamin; Bernard, Olivier; Hansen, Jean-Pierre

    2018-02-01

    An attempt is made to understand the underscreening effect, observed in concentrated electrolyte solutions or melts, on the basis of simple, admittedly crude models involving charged (for the ions) and neutral (for the solvent molecules) hard spheres. The thermodynamic and structural properties of these ‘primitive’ and ‘semi-primitive’ models are calculated within mean spherical approximation, which provides the basic input required to determine the partial density response functions. The screening length λS , which is unambiguously defined in terms of the wave-number-dependent response functions, exhibits a cross-over from a low density, Debye-like regime, to a regime where λS increases with density beyond a critical density at which the Debye length λD becomes comparable to the ion diameter. In this high density regime the ratio λ_S/λD increases according to a power law, in qualitative agreement with experimental measurements, albeit at a much slower rate.

  2. Algebraic perturbation theory for dense liquids with discrete potentials

    Science.gov (United States)

    Adib, Artur B.

    2007-06-01

    A simple theory for the leading-order correction g1(r) to the structure of a hard-sphere liquid with discrete (e.g., square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively eliminates four-particle correlations from g1(r) with good accuracy at high densities. For the particular case of discrete perturbations, the remaining three-particle correlations can be modeled with a simple volume-exclusion argument, resulting in an algebraic and surprisingly accurate expression for g1(r) . The structure of a discrete “core-softened” model for liquids with anomalous thermodynamic properties is reproduced as an application.

  3. Memory effects in the relaxation of a confined granular gas

    Science.gov (United States)

    Brey, J. Javier; de Soria, M. I. García; Maynar, P.; Buzón, V.

    2014-09-01

    The accuracy of a model to describe the horizontal dynamics of a confined quasi-two-dimensional system of inelastic hard spheres is discussed by comparing its predictions for the relaxation of the temperature in a homogenous system with molecular dynamics simulation results for the original system. A reasonably good agreement is found. Next the model is used to investigate the peculiarities of the nonlinear evolution of the temperature when the parameter controlling the energy injection is instantaneously changed while the system was relaxing. This can be considered as a nonequilibrium generalization of the Kovacs effect. It is shown that, in the low-density limit, the effect can be accurately described by using a simple kinetic theory based on the first Sonine approximation for the one-particle distribution function. Some possible experimental implications are indicated.

  4. Geometry-based density functional theory an overview

    CERN Document Server

    Schmidt, M

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  5. Geometry-based density functional theory: an overview

    Science.gov (United States)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls.

  6. Geometry-based density functional theory: an overview

    International Nuclear Information System (INIS)

    Schmidt, Matthias

    2003-01-01

    An overview of recent developments and applications of a specific density functional approach that originates from Rosenfeld's fundamental measure theory for hard spheres is given. Model systems that were treated include penetrable spheres that interact with a step function pair potential, the Widom-Rowlinson model, the Asakura-Oosawa colloid-polymer mixture, ternary mixtures of spheres, needles, and globular polymers, hard-body amphiphilic mixtures, fluids in porous media, and random sequential adsorption that describes non-equilibrium processes such as colloidal deposition and random car parking. In these systems various physical phenomena were studied, such as correlations in liquids, freezing and demixing phase behaviour, the properties of fluid interfaces with and without orientational order, and wetting and layering phenomena at walls

  7. Ionic conductivity in aqueous solutions: deuterium isotope effect

    International Nuclear Information System (INIS)

    Samanta, Alok; Ghosh, Swapan K.

    1997-01-01

    A simple theoretical investigation of the calculation of ionic conductivity in aqueous solution is presented. The dipolar hard sphere model for the solvent which has been successful elsewhere has been employed here and it has been possible to reproduce the experimental results quite accurately for both water and heavy water using only two parameters. In a more detailed theoretical approach one should employ better models for water with proper account of its vibrations, liberations and also hydrogen bonding. It is also of interest to study the temperature effect and the concentration dependence of the conductivity. The time-dependent friction can also be calculated from the present formalism and be used for the study of isotope effect in proton transfer reactions or other aspects of chemical dynamics

  8. Animal models

    DEFF Research Database (Denmark)

    Gøtze, Jens Peter; Krentz, Andrew

    2014-01-01

    In this issue of Cardiovascular Endocrinology, we are proud to present a broad and dedicated spectrum of reviews on animal models in cardiovascular disease. The reviews cover most aspects of animal models in science from basic differences and similarities between small animals and the human...

  9. Battery Modeling

    NARCIS (Netherlands)

    Jongerden, M.R.; Haverkort, Boudewijn R.H.M.

    2008-01-01

    The use of mobile devices is often limited by the capacity of the employed batteries. The battery lifetime determines how long one can use a device. Battery modeling can help to predict, and possibly extend this lifetime. Many different battery models have been developed over the years. However,

  10. Didactical modelling

    DEFF Research Database (Denmark)

    Højgaard, Tomas; Hansen, Rune

    The purpose of this paper is to introduce Didactical Modelling as a research methodology in mathematics education. We compare the methodology with other approaches and argue that Didactical Modelling has its own specificity. We discuss the methodological “why” and explain why we find it useful...

  11. Design modelling

    NARCIS (Netherlands)

    Kempen, van A.; Kok, H.; Wagter, H.

    1992-01-01

    In Computer Aided Drafting three groups of three-dimensional geometric modelling can be recognized: wire frame, surface and solid modelling. One of the methods to describe a solid is by using a boundary based representation. The topology of the surface of a solid is the adjacency information between

  12. Education models

    NARCIS (Netherlands)

    Poortman, Sybilla; Sloep, Peter

    2006-01-01

    Educational models describes a case study on a complex learning object. Possibilities are investigated for using this learning object, which is based on a particular educational model, outside of its original context. Furthermore, this study provides advice that might lead to an increase in

  13. VENTILATION MODEL

    International Nuclear Information System (INIS)

    V. Chipman

    2002-01-01

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their postclosure analyses

  14. Modelling Constructs

    DEFF Research Database (Denmark)

    Kindler, Ekkart

    2009-01-01

    , these notations have been extended in order to increase expressiveness and to be more competitive. This resulted in an increasing number of notations and formalisms for modelling business processes and in an increase of the different modelling constructs provided by modelling notations, which makes it difficult......There are many different notations and formalisms for modelling business processes and workflows. These notations and formalisms have been introduced with different purposes and objectives. Later, influenced by other notations, comparisons with other tools, or by standardization efforts...... to compare modelling notations and to make transformations between them. One of the reasons is that, in each notation, the new concepts are introduced in a different way by extending the already existing constructs. In this chapter, we go the opposite direction: We show that it is possible to add most...

  15. The Kinetics of Crystallization of Colloids and Proteins: A Light Scattering Study

    Science.gov (United States)

    McClymer, Jim

    2002-01-01

    Hard-sphere colloidal systems serve as model systems for aggregation, nucleation, crystallization and gelation as well as interesting systems in their own right.There is strong current interest in using colloidal systems to form photonic crystals. A major scientific thrust of NASA's microgravity research is the crystallization of proteins for structural determination. The crystallization of proteins is a complicated process that requires a great deal of trial and error experimentation. In spite of a great deal of work, "better" protein crystals cannot always be grown in microgravity and conditions for crystallization are not well understood. Crystallization of colloidal systems interacting as hard spheres and with an attractive potential induced by entropic forces have been studied in a series of static light scattering experiments. Additionally, aggregation of a protein as a function of pH has been studied using dynamic light scattering. For our experiments we used PMMA (polymethylacrylate) spherical particles interacting as hard spheres, with no attractive potential. These particles have a radius of 304 nanometers, a density of 1.22 gm/ml and an index of refraction of 1.52. A PMMA colloidal sample at a volume fraction of approximately 54% was index matched in a solution of cycloheptyl bromide (CHB) and cis-decalin. The sample is in a glass cylindrical vial that is placed in an ALV static and dynamic light scattering goniometer system. The vial is immersed in a toluene bath for index matching to minimize flair. Vigorous shaking melts any colloidal crystals initially present. The sample is illuminated with diverging laser light (632.8 nanometers) from a 4x microscope objective placed so that the beam is approximately 1 cm in diameter at the sample location. The sample is rotated about its long axis at approximately 3.5 revolutions per minute (highest speed) as the colloidal crystal system is non-ergodic. The scattered light is detected at various angles using the

  16. STEREOMETRIC MODELLING

    Directory of Open Access Journals (Sweden)

    P. Grimaldi

    2012-07-01

    Full Text Available These mandatory guidelines are provided for preparation of papers accepted for publication in the series of Volumes of The The stereometric modelling means modelling achieved with : – the use of a pair of virtual cameras, with parallel axes and positioned at a mutual distance average of 1/10 of the distance camera-object (in practice the realization and use of a stereometric camera in the modeling program; – the shot visualization in two distinct windows – the stereoscopic viewing of the shot while modelling. Since the definition of "3D vision" is inaccurately referred to as the simple perspective of an object, it is required to add the word stereo so that "3D stereo vision " shall stand for "three-dimensional view" and ,therefore, measure the width, height and depth of the surveyed image. Thanks to the development of a stereo metric model , either real or virtual, through the "materialization", either real or virtual, of the optical-stereo metric model made visible with a stereoscope. It is feasible a continuous on line updating of the cultural heritage with the help of photogrammetry and stereometric modelling. The catalogue of the Architectonic Photogrammetry Laboratory of Politecnico di Bari is available on line at: http://rappresentazione.stereofot.it:591/StereoFot/FMPro?-db=StereoFot.fp5&-lay=Scheda&-format=cerca.htm&-view

  17. Theoretical study of solvent effects on the coil-globule transition

    Science.gov (United States)

    Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

    2009-06-01

    The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

  18. Modeling complexes of modeled proteins.

    Science.gov (United States)

    Anishchenko, Ivan; Kundrotas, Petras J; Vakser, Ilya A

    2017-03-01

    Structural characterization of proteins is essential for understanding life processes at the molecular level. However, only a fraction of known proteins have experimentally determined structures. This fraction is even smaller for protein-protein complexes. Thus, structural modeling of protein-protein interactions (docking) primarily has to rely on modeled structures of the individual proteins, which typically are less accurate than the experimentally determined ones. Such "double" modeling is the Grand Challenge of structural reconstruction of the interactome. Yet it remains so far largely untested in a systematic way. We present a comprehensive validation of template-based and free docking on a set of 165 complexes, where each protein model has six levels of structural accuracy, from 1 to 6 Å C α RMSD. Many template-based docking predictions fall into acceptable quality category, according to the CAPRI criteria, even for highly inaccurate proteins (5-6 Å RMSD), although the number of such models (and, consequently, the docking success rate) drops significantly for models with RMSD > 4 Å. The results show that the existing docking methodologies can be successfully applied to protein models with a broad range of structural accuracy, and the template-based docking is much less sensitive to inaccuracies of protein models than the free docking. Proteins 2017; 85:470-478. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  19. Graphical Rasch models

    DEFF Research Database (Denmark)

    Kreiner, Svend; Christensen, Karl Bang

    Rasch models; Partial Credit models; Rating Scale models; Item bias; Differential item functioning; Local independence; Graphical models......Rasch models; Partial Credit models; Rating Scale models; Item bias; Differential item functioning; Local independence; Graphical models...

  20. Supernova models

    International Nuclear Information System (INIS)

    Woosley, S.E.; California, University, Livermore, CA); Weaver, T.A.

    1981-01-01

    Recent progress in understanding the observed properties of type I supernovae as a consequence of the thermonuclear detonation of white dwarf stars and the ensuing decay of the Ni-56 produced therein is reviewed. The expected nucleosynthesis and gamma-line spectra for this model of type I explosions and a model for type II explosions are presented. Finally, a qualitatively new approach to the problem of massive star death and type II supernovae based upon a combination of rotation and thermonuclear burning is discussed. While the theoretical results of existing models are predicated upon the assumption of a successful core bounce calculation and the neglect of such two-dimensional effects as rotation and magnetic fields the new model suggests an entirely different scenario in which a considerable portion of the energy carried by an equatorially ejected blob is deposited in the red giant envelope overlying the mantle of the star

  1. Model theory

    CERN Document Server

    Hodges, Wilfrid

    1993-01-01

    An up-to-date and integrated introduction to model theory, designed to be used for graduate courses (for students who are familiar with first-order logic), and as a reference for more experienced logicians and mathematicians.

  2. Markov model

    Indian Academy of Sciences (India)

    2School of Water Resources, Indian Institute of Technology,. Kharagpur ... the most accepted method for modelling LULCC using current .... We used UTM coordinate system with zone 45 .... need to develop criteria for making decision about.

  3. Paleoclimate Modeling

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Computer simulations of past climate. Variables provided as model output are described by parameter keyword. In some cases the parameter keywords are a subset of all...

  4. Energy Models

    Science.gov (United States)

    Energy models characterize the energy system, its evolution, and its interactions with the broader economy. The energy system consists of primary resources, including both fossil fuels and renewables; power plants, refineries, and other technologies to process and convert these r...

  5. Linear Models

    CERN Document Server

    Searle, Shayle R

    2012-01-01

    This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.

  6. Ventilation models

    Science.gov (United States)

    Skaaret, Eimund

    Calculation procedures, used in the design of ventilating systems, which are especially suited for displacement ventilation in addition to linking it to mixing ventilation, are addressed. The two zone flow model is considered and the steady state and transient solutions are addressed. Different methods of supplying air are discussed, and different types of air flow are considered: piston flow, plane flow and radial flow. An evaluation model for ventilation systems is presented.

  7. Sedimentation dynamics and equilibrium profiles in multicomponent mixtures of colloidal particles

    International Nuclear Information System (INIS)

    Spruijt, E; Biesheuvel, P M

    2014-01-01

    In this paper we give a general theoretical framework that describes the sedimentation of multicomponent mixtures of particles with sizes ranging from molecules to macroscopic bodies. Both equilibrium sedimentation profiles and the dynamic process of settling, or its converse, creaming, are modeled. Equilibrium profiles are found to be in perfect agreement with experiments. Our model reconciles two apparently contradicting points of view about buoyancy, thereby resolving a long-lived paradox about the correct choice of the buoyant density. On the one hand, the buoyancy force follows necessarily from the suspension density, as it relates to the hydrostatic pressure gradient. On the other hand, sedimentation profiles of colloidal suspensions can be calculated directly using the fluid density as apparent buoyant density in colloidal systems in sedimentation–diffusion equilibrium (SDE) as a result of balancing gravitational and thermodynamic forces. Surprisingly, this balance also holds in multicomponent mixtures. This analysis resolves the ongoing debate of the correct choice of buoyant density (fluid or suspension): both approaches can be used in their own domain. We present calculations of equilibrium sedimentation profiles and dynamic sedimentation that show the consequences of these insights. In bidisperse mixtures of colloids, particles with a lower mass density than the homogeneous suspension will first cream and then settle, whereas particles with a suspension-matched mass density form transient, bimodal particle distributions during sedimentation, which disappear when equilibrium is reached. In all these cases, the centers of the distributions of the particles with the lowest mass density of the two, regardless of their actual mass, will be located in equilibrium above the so-called isopycnic point, a natural consequence of their hard-sphere interactions. We include these interactions using the Boublik–Mansoori–Carnahan–Starling–Leland (BMCSL

  8. Model uncertainty: Probabilities for models?

    International Nuclear Information System (INIS)

    Winkler, R.L.

    1994-01-01

    Like any other type of uncertainty, model uncertainty should be treated in terms of probabilities. The question is how to do this. The most commonly-used approach has a drawback related to the interpretation of the probabilities assigned to the models. If we step back and look at the big picture, asking what the appropriate focus of the model uncertainty question should be in the context of risk and decision analysis, we see that a different probabilistic approach makes more sense, although it raise some implementation questions. Current work that is underway to address these questions looks very promising

  9. Applications of liquid state physics to the earth's core

    Science.gov (United States)

    Stevenson, D. J.

    1980-01-01

    New results derived for application to the earth's outer core using the modern theory of liquids and the hard-sphere model of liquid structure are presented. An expression derived in terms of the incompressibility and pressure is valid for a high-pressure liquid near its melting point, provided that the pressure is derived from a strongly repulsive pair potential; a relation derived between the melting point and density leads to a melting curve law of essentially the same form as Lindemann's law. Finally, it is shown that the 'core paradox' of Higgins and Kennedy (1971) can occur only if the Gruneisen parameter is smaller than 2/3, and this constant is larger than this value in any liquid for which the pair potential is strongly repulsive.

  10. Clustering impact regime with shocks in freely evolving granular gas

    Science.gov (United States)

    Isobe, Masaharu

    2017-06-01

    A freely cooling granular gas without any external force evolves from the initial homogeneous state to the inhomogeneous clustering state, at which the energy decay deviates from the Haff's law. The asymptotic behavior of energy in the inelastic hard sphere model have been predicted by several theories, which are based on the mode coupling theory or extension of inelastic hard rods gas. In this study, we revisited the clustering regime of freely evolving granular gas via large-scale molecular dynamics simulation with up to 16.7 million inelastic hard disks. We found novel regime regarding on collisions between "clusters" spontaneously appearing after clustering regime, which can only be identified more than a few million particles system. The volumetric dilatation pattern of semicircular shape originated from density shock propagation are well characterized on the appearing of "cluster impact" during the aggregation process of clusters.

  11. Energy and orientation dependence of electron-irradiation-induced defects in InP

    International Nuclear Information System (INIS)

    Sibille, A.; Suski, J.; LeRoux, G.

    1984-01-01

    The concentration of several electron-irradiation-induced deep defect levels in InP has been measured by deep-level transient spectroscopy (DLTS) as a function of electron energy. The dominant centers exhibit a threshold at about 100 keV, which clearly points to a primary production event by electron--phosphorus-atom collision. This unambiguous determination allowed a test of the recently proposed orientation dependence technique to find the nature of the sublattice involved in the collision process for III-V compounds. A good quantitative agreement is obtained with a hard-sphere model for secondary collisions if disorientation of the beam in the sample is taken into account. Other traps exhibit higher thresholds which correspond either to indium-atom displacements or to the involvement of secondary collisions in the production event

  12. Electrical transport properties of CuXSn1-X metallic glasses

    Science.gov (United States)

    Vora, A. M.; Gajjar, P. N.

    2018-05-01

    In the present paper, we report the electrical resistivity (ρ), the thermoelectric power (TEP) and thermal conductivity (σ) of CuXSn1-X metallic glasses computed from Faber-Ziman formulation with Percus-Yevic (PY) hard sphere structure factors of Ashcroft and Langreth. Our well-recognized model potential is used to represent ionic interaction for the first time with seven local field correction functions due to Hartree (H), Hubbard-Sham (HS), Vashishta-Singwi (VS), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) in the present computation and found suitable for such study. The percentile influence of various local field corrections with respect to Hartree (H) is found in the range of 17.35%-71.55%. It is concluded that, the comparison of present and experimental findings of electrical resistivity (ρ) is highly promising.

  13. A study on the distribution of adsorbed nanoparticles

    Science.gov (United States)

    Li, Ding

    2008-02-01

    We use Monte Carlo simulation to calculate the distributions of particles under adsorption force near planar and cylindrical surfaces, respectively. Both hard sphere interaction and repulsive Yukawa (screened coulomb) interaction are employed in our simulations. We study the influence of the inter-particle potentials. The difference between the MC simulation results and the analytical results of ideal gas model shows that the interaction between particles plays an important role in the density distribution under external fields. Moreover, the 2-dimensional constructions of particles close to the surface are studied and show relations of the interaction between particles. These results may indicate us how to improve the methods of building nanoparticle coatings and nano-scale patterns. Supported by 100 Persons Project of Chinese Academy of Sciences, National Natural Science Foundation of China (10474109, 10674146) and Major State Research Development Programme of China (2006CB933000, 2006CB708612)

  14. Kappa-casein micelles: structure, interaction and gelling studied by small-angle neutron scattering.

    Science.gov (United States)

    de Kruif, C G; May, R P

    1991-09-01

    Small-angle neutron scattering (SANS) measurements on dilute and concentrated dispersions of kappa-casein micelles in a buffer at pH = 6.7 were made using the D11 diffractometer in Grenoble. Results indicate that the micelles have a dense core with a fluffy outer layer. This outer layer appears to give rise to a steeply repulsive interaction on contact. In fact, the hard-sphere model best fits the measured scattering intensities. Adding chymosin to the dispersion initiated a fractal flocculation of the micelles and consecutively a coalescence of the micelles. This unexpected second process resembled that of spinodal demixing. The dispersion phase thus separates into a water and a protein phase on a time scale of hours. The observed phenomona contribute to the understanding of the cheese-making process.

  15. A density functional perturbative approach for simple fluids: the structure of a nonuniform Lennard-Jones fluid at interfaces

    International Nuclear Information System (INIS)

    Kim, Soon-Chul; Lee, Song Hi

    2004-01-01

    A density functional perturbation approximation (DFPT), which is based both on the fundamental-measure theory (FMT) to the hard-sphere repulsion and on the weighted-density approximations (WDAs) to the attractive contribution, has been proposed for studying the structural properties of model fluids with an attractive part of the potential. The advantage of the present theory is the simplicity of the calculation of the weight function due to the attractive contribution. It has been applied to predict the equilibrium particle density distributions and adsorption isotherms of Lennard-Jones fluids at interfaces. The theoretical results show that the present theory describes quite well the adsorption isotherms of a Lennard-Jones ethane in a graphite slit pore as well as the equilibrium particle density distributions of a Lennard-Jones fluid near a planar slit pore

  16. Programmable Self-assembly of Hydrocarbon-capped Nanoparticles: Role of Chain Conformations

    Science.gov (United States)

    Waltmann, Curt; Horst, Nathan; Travesset, Alex

    Nanoparticle superlattices (NPS), i.e. crystalline arrangements of nanoparticles, are materials with fascinating structures, which in many cases are not possible to attain from simple atoms or molecules. They also span a wide range of possible applications such as metamaterials, new energy sources, catalysis, and many others. In this talk, we present a theoretical and computational description of the self-assembly of nanoparticles with hydrocarbons as capping ligands. Usually, these systems have been described with hard sphere packing models. In this talk, we show that the conformations of the hydrocarbon chains play a fundamental role in determining the equilibrium phases, including and especially in binary systems. The work of CW was supported by a DOE-SULI internship from May-December 2016, and by NSF, DMR-CMMT 1606336 CDS&E: Design Principles for Ordering Nanoparticles into Super-crystals after January 1st.

  17. Glass/Jamming Transition in Colloidal Aggregation

    Science.gov (United States)

    Segre, Philip N.; Prasad, Vikram; Weitz, David A.; Rose, M. Franklin (Technical Monitor)

    2000-01-01

    We have studied colloidal aggregation in a model colloid plus polymer system with short-range attractive interactions. By varying the colloid concentration and the strength of the attraction, we explored regions where the equilibrium phase is expected to consist of colloidal crystallites in coexistance with colloidal gas (i.e. monomers). This occurs for moderate values of the potential depth, U approximately equal to 2-5 kT. Crystallization was not always observed. Rather, over an extended sub-region two new metastable phases appear, one fluid-like and one solid-like. These were examined in detail with light scattering and microscopy techniques. Both phases consist of a near uniform distribution of small irregular shaped clusters of colloidal particles. The dynamical and structural characteristics of the ergodic-nonergodic transition between the two phases share much in common with the colloidal hard sphere glass transition.

  18. Computer simulations of a rough sphere fluid

    International Nuclear Information System (INIS)

    Lyklema, J.W.

    1978-01-01

    A computer simulation is described on rough hard spheres with a continuously variable roughness parameter, including the limits of smooth and completely rough spheres. A system of 500 particles is simulated with a homogeneous mass distribution at 8 different densities and for 5 different values of the roughness parameter. For these 40 physically different situations the intermediate scattering function for 6 values of the wave number, the orientational correlation functions and the velocity autocorrelation functions have been calculated. A comparison has been made with a neutron scattering experiment on neopentane and agreement was good for an intermediate value of the roughness parameter. Some often made approximations in neutron scattering experiments are also checked. The influence of the variable roughness parameter on the correlation functions has been investigated and three simple stochastic models studied to describe the orientational correlation function which shows the most pronounced dependence on the roughness. (Auth.)

  19. Higher-order glass-transition singularities in systems with short-ranged attractive potentials

    International Nuclear Information System (INIS)

    Goetze, W; Sperl, M

    2003-01-01

    Within the mode-coupling theory for the evolution of structural relaxation, the A 4 -glass-transition singularities are identified for systems of particles interacting with a hard-sphere repulsion complemented by different short-ranged potentials: Baxter's singular potential regularized by a large-wavevector cut-off, a model for the Asakura-Oosawa depletion attraction, a triangular potential, a Yukawa attraction, and a square-well potential. The regular potentials yield critical packing fractions, critical Debye-Waller factors, and critical amplitudes very close to each other. The elastic moduli and the particle localization lengths for corresponding states of the Yukawa system and the square-well system may differ by up to 20 and 10%, respectively

  20. Viscosity of particle laden films

    Science.gov (United States)

    Timounay, Yousra; Rouyer, Florence

    2017-06-01

    We perform retraction experiments on soap films where large particles bridge the two interfaces. Local velocities are measured by PIV during the unstationnary regime. The velocity variation in time and space can be described by a continuous fluid model from which effective viscosity (shear and dilatational) of particulate films is measured. The 2D effective viscosity of particulate films η2D increases with particle surface fraction ϕ: at low ϕ, it tends to the interfacial dilatational viscosity of the liquid/air interfaces and it diverges at the critical particle surface fraction ϕc ≃ 0.84. Experimental data agree with classical viscosity laws of hard spheres suspensions adapted to the 2D geometry, assuming viscous dissipation resulting from the squeeze of the liquid/air interfaces between the particles. Finally, we show that the observed viscous dissipation in particulate films has to be considered to describe the edge velocity during a retraction experiment at large particle coverage.

  1. Freely cooling granular gases with short-ranged attractive potentials

    Energy Technology Data Exchange (ETDEWEB)

    Murphy, Eric; Subramaniam, Shankar, E-mail: shankar@iastate.edu [Department of Mechanical Engineering, Center for Multiphase Flow Research, Iowa State University, Ames, Iowa 50011 (United States)

    2015-04-15

    We treat the case of an undriven gas of inelastic hard-spheres with short-ranged attractive potentials via an extension of the pseudo-Liouville operator formalism. New evolution equations for the granular temperature and coordination number are obtained. The granular temperature exhibits deviation from both Haff’s law and the case of long-ranged potentials. We verify this departure using soft-sphere discrete element method simulations. Excellent agreement is found for the duration of the simulation even beyond where exclusively binary collisions are expected. Simulations show the emergence of strong spatial-velocity correlations on the length scale of the last peak in the pair-correlation function but do not show strong correlations beyond this length scale. We argue that molecular chaos may remain an adequate approximation if the system is modelled as a Smoluchowski type equation with aggregation and break-up processes.

  2. Neutron diffraction study of carbontetrachloride, siliciumtetrachloride, titaniumtetrachloride, and tintetrachloride in the liquid state at 295 K

    International Nuclear Information System (INIS)

    Tricht, J.B. van

    1977-01-01

    Neutron diffraction data on the molecular liquids CCl 4 , SiCl 4 , TiCl 4 , and sSnCl 4 have been collected in an interval of the scattering parameter, kappa = 4πsintheta/lambda, extending from 0.4 A -1 to 13.3 A -1 . The neutron wavelength was 0.878 A. The statistical accuracy of the data was better than 0.25 percent, and for titanium and tin tetrachloride a factor of two better. The intermolecular contributions to the diffracted intensity is dealt with in two ways: first a comparison in kappa- and in r-space between the experimental scattering and the corresponding distribution calculated from a model of randomly oriented molecules consisting of hard spheres. Furthermore, the regions in kappa- and in r-space can be identified where positional and where orientational correlations are predominent

  3. Simulation of ion behavior in an open three-dimensional Paul trap using a power series method

    Energy Technology Data Exchange (ETDEWEB)

    Herbane, Mustapha Said, E-mail: mherbane@hotmail.com [King Khalid University, Faculty of Science, Department of Physics, P.O. Box 9004, Abha (Saudi Arabia); Berriche, Hamid [King Khalid University, Faculty of Science, Department of Physics, P.O. Box 9004, Abha (Saudi Arabia); Laboratoire des Interfaces et Matériaux Avancés, Physics Department, College of Science, University of Monastir, 5019 Monastir (Tunisia); Abd El-hady, Alaa [King Khalid University, Faculty of Science, Department of Physics, P.O. Box 9004, Abha (Saudi Arabia); Department of Physics, Faculty of Science, Zagazig University, Zagazig 44519 (Egypt); Al Shahrani, Ghadah [King Khalid University, Faculty of Science, Department of Physics, P.O. Box 9004, Abha (Saudi Arabia); Ban, Gilles; Fléchard, Xavier; Liénard, Etienne [LPC CAEN-ENSICAEN, 6 Boulevard du Marechal Juin, 14050 Caen Cedex (France)

    2014-07-01

    Simulations of the dynamics of ions trapped in a Paul trap with terms in the potential up to the order 10 have been carried out. The power series method is used to solve numerically the equations of motion of the ions. The stability diagram has been studied and the buffer gas cooling has been implemented by a Monte Carlo method. The dipole excitation was also included. The method has been applied to an existing trap and it has shown good agreement with the experimental results and previous simulations using other methods. - Highlights: • Paul trap with potentials up to the order 10. • Series solution of the ions equations of motion. • Hard sphere model for the simulation of the buffer gas cooling and simulation of the dipolar excitation.

  4. Effective masses and the nuclear mean field

    International Nuclear Information System (INIS)

    Mahaux, C.; Sartor, R.

    1985-01-01

    The effective mass characterizes the energy dependence of the empirical average nuclear potential. This energy dependence has two different sources, namely the nonlocality in space of the microscopic mean field on the one hand, and its true energy dependence on the other hand. Correspondingly it is convenient to divide the effective mass into two components, the k-mass and the ω-mass. The latter is responsible for the existence of a peak in the energy dependence of the effective mass. This peak is located near the Fermi energy in nuclear matter and in nuclei, as well as in the electron gas, the hard sphere Fermi gas and liquid helium 3. A related phenomenon is the existence of a low energy anomaly in the energy dependence of the optical model potential between two heavy ions. (orig.)

  5. The liquid structure of haloforms CHCl{sub 3} and CHBr{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Pothoczki, Szilvia; Temleitner, Laszlo; Jovari, Pal; Pusztai, Laszlo [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, PO Box 49 (Hungary); Kohara, Shinji, E-mail: poth@szfki.h [Japan Synchrotron Radiation Research Institute (SPring-8/JASRI), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)

    2010-10-13

    New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl{sub 3}, and bromoform, CHBr{sub 3}. Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations.

  6. Dynamical contribution to the heat conductivity in stochastic energy exchanges of locally confined gases

    Science.gov (United States)

    Gaspard, Pierre; Gilbert, Thomas

    2017-04-01

    We present a systematic computation of the heat conductivity of the Markov jump process modeling the energy exchanges in an array of locally confined hard spheres at the conduction threshold. Based on a variational formula (Sasada 2016 (arXiv:1611.08866)), explicit upper bounds on the conductivity are derived, which exhibit a rapid power-law convergence towards an asymptotic value. We thereby conclude that the ratio of the heat conductivity to the energy exchange frequency deviates from its static contribution by a small negative correction, its dynamic contribution, evaluated to be -0.000 373 in dimensionless units. This prediction is corroborated by kinetic Monte Carlo simulations which were substantially improved compared to earlier results.

  7. Capillary evaporation in colloid-polymer mixtures selectively confined to a planar slit

    International Nuclear Information System (INIS)

    Schmidt, Matthias; Fortini, Andrea; Dijkstra, Marjolein

    2004-01-01

    Using density functional theory and Monte Carlo simulations we investigate the Asakura-Oosawa-Vrij mixture of hard sphere colloids and non-adsorbing ideal polymers under selective confinement of the colloids to a planar slab geometry. This is a model for confinement of colloid-polymer mixtures by either two parallel walls with a semi-permeable polymer coating or through the use of laser tweezers. We find that such a pore favours the colloidal gas over the colloidal liquid phase and induces capillary evaporation. A treatment based on the Kelvin equation gives a good account of the location of the capillary binodal for large slit widths. The colloid density profile is found to exhibit a minimum (maximum) at contact with the wall for large (small) slit widths

  8. Heat-flow equation motivated by the ideal-gas shock wave.

    Science.gov (United States)

    Holian, Brad Lee; Mareschal, Michel

    2010-08-01

    We present an equation for the heat-flux vector that goes beyond Fourier's Law of heat conduction, in order to model shockwave propagation in gases. Our approach is motivated by the observation of a disequilibrium among the three components of temperature, namely, the difference between the temperature component in the direction of a planar shock wave, versus those in the transverse directions. This difference is most prominent near the shock front. We test our heat-flow equation for the case of strong shock waves in the ideal gas, which has been studied in the past and compared to Navier-Stokes solutions. The new heat-flow treatment improves the agreement with nonequilibrium molecular-dynamics simulations of hard spheres under strong shockwave conditions.

  9. Sampling from a polytope and hard-disk Monte Carlo

    International Nuclear Information System (INIS)

    Kapfer, Sebastian C; Krauth, Werner

    2013-01-01

    The hard-disk problem, the statics and the dynamics of equal two-dimensional hard spheres in a periodic box, has had a profound influence on statistical and computational physics. Markov-chain Monte Carlo and molecular dynamics were first discussed for this model. Here we reformulate hard-disk Monte Carlo algorithms in terms of another classic problem, namely the sampling from a polytope. Local Markov-chain Monte Carlo, as proposed by Metropolis et al. in 1953, appears as a sequence of random walks in high-dimensional polytopes, while the moves of the more powerful event-chain algorithm correspond to molecular dynamics evolution. We determine the convergence properties of Monte Carlo methods in a special invariant polytope associated with hard-disk configurations, and the implications for convergence of hard-disk sampling. Finally, we discuss parallelization strategies for event-chain Monte Carlo and present results for a multicore implementation

  10. Size, flexibility, and scattering functions of semiflexible polyelectrolytes with excluded volume effects: Monte Carlo simulations and neutron scattering experiments

    DEFF Research Database (Denmark)

    Cannavacciuolo, L.; Sommer, C.; Pedersen, J.S.

    2000-01-01

    outlined in the Odijk-Skolnick-Fixman theory, in which the behavior of charged polymers is described only in terms of increasing local rigidity and excluded volume effects. Moreover, the Monte Carlo data are found to be in very good agreement with experimental scattering measurements with equilibrium......We present a systematic Monte Carlo study of the scattering function S(q) of semiflexible polyelectrolytes at infinite dilution, in solutions with different concentrations of added salt. In the spirit of a theoretical description of polyelectrolytes in terms of the equivalent parameters, namely......, persistence length and excluded volume interactions, we used a modified wormlike chain model, in which the monomers are represented by charged hard spheres placed at distance a. The electrostatic interactions are approximated by a Debye-Huckel potential. We show that the scattering function is quantitatively...

  11. Poisson-Fermi Formulation of Nonlocal Electrostatics in Electrolyte Solutions

    Directory of Open Access Journals (Sweden)

    Liu Jinn-Liang

    2017-10-01

    Full Text Available We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation efects in electrolyte solutions. The formulation is based on the volume exclusion of hard spheres leading to a steric potential and Maxwell’s displacement field with Yukawa-type interactions resulting in a nonlocal electric potential. The classical Poisson-Boltzmann model fails to describe steric and correlation effects important in a variety of chemical and biological systems, especially in high field or large concentration conditions found in and near binding sites, ion channels, and electrodes. Steric effects and correlations are apparent when we compare nonlocal Poisson-Fermi results to Poisson-Boltzmann calculations in electric double layer and to experimental measurements on the selectivity of potassium channels for K+ over Na+.

  12. Tunable evolutions of shock absorption and energy partitioning in magnetic granular chains

    Science.gov (United States)

    Leng, Dingxin; Liu, Guijie; Sun, Lingyu

    2018-01-01

    In this paper, we investigate the tunable characteristics of shock waves propagating in one-dimensional magnetic granular chains at various chain lengths and magnetic flux densities. According to the Hertz contact theory and Maxwell principle, a discrete element model with coupling elastic and field-induced interaction potentials of adjacent magnetic grains is proposed. We also present hard-sphere approximation analysis to describe the energy partitioning features of magnetic granular chains. The results demonstrate that, for a fixed magnetic field strength, when the chain length is greater than two times of the wave width of the solitary wave, the chain length has little effect on the output energy of the system; for a fixed chain length, the shock absorption and energy partitioning features of magnetic granular chains are remarkably influenced by varying magnetic flux densities. This study implies that the magnetic granular chain is potential to construct adaptive shock absorption components for impulse mitigation.

  13. Precollisional velocity correlations in a hard-disk fluid with dissipative collisions.

    Science.gov (United States)

    Soto, R; Piasecki, J; Mareschal, M

    2001-09-01

    Velocity correlations are studied in granular fluids, modeled by the inelastic hard sphere gas. Making a density expansion of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for the evolution of the reduced distributions, we predict the presence of precollisional velocity correlations. They are created by the propagation through correlated sequences of collisions (ring events) of the velocity correlations generated after dissipative collisions. The correlations have their origin in the dissipative character of collisions, being always present in granular fluids. The correlations, that manifest microscopically as an alignment of the velocities of a colliding pair produce modifications of collisional averages, in particular, the virial pressure. The pressure shows a reduction with respect to the elastic case as a consequence of the velocity alignment. Good qualitative agreement is obtained for the comparison of the numerical evaluations of the obtained analytical expressions and molecular dynamics results that showed evidence of precollisional velocity correlations [R. Soto and M. Mareschal, Phys. Rev. E 63, 041303 (2001)].

  14. Composite population kernels in ytterbium-buffer collisions studied by means of laser-saturated absorption

    International Nuclear Information System (INIS)

    Zhu, X.

    1986-01-01

    We present a systematic study of composite population kernels for 174 Yb collisions with He, Ar, and Xe buffer gases, using laser-saturation spectroscopy. 174 Yb is chosen as the active species because of the simple structure of its 1 S 0 - 3 P 1 resonance transition (lambda = 556 nm). Elastic collisions are modeled by means of a composite collision kernel, an expression of which is explicitly derived based on arguments of a hard-sphere potential and two-category collisions. The corresponding coupled population-rate equations are solved by iteration to obtain an expression for the saturated-absorption line shape. This expression is fit to the data to obtain information about the composite kernel, along with reasonable values for other parameters. The results confirm that a composite kernel is more general and realistic than a single-component kernel, and the generality in principle and the practical necessity of the former are discussed

  15. Collision kernels in the eikonal approximation for Lennard-Jones interaction potential

    International Nuclear Information System (INIS)

    Zielinska, S.

    1985-03-01

    The velocity changing collisions are conveniently described by collisional kernels. These kernels depend on an interaction potential and there is a necessity for evaluating them for realistic interatomic potentials. Using the collision kernels, we are able to investigate the redistribution of atomic population's caused by the laser light and velocity changing collisions. In this paper we present the method of evaluating the collision kernels in the eikonal approximation. We discuss the influence of the potential parameters Rsub(o)sup(i), epsilonsub(o)sup(i) on kernel width for a given atomic state. It turns out that unlike the collision kernel for the hard sphere model of scattering the Lennard-Jones kernel is not so sensitive to changes of Rsub(o)sup(i) as the previous one. Contrary to the general tendency of approximating collisional kernels by the Gaussian curve, kernels for the Lennard-Jones potential do not exhibit such a behaviour. (author)

  16. Thermocouple modeling

    International Nuclear Information System (INIS)

    Fryer, M.O.

    1984-01-01

    The temperature measurements provided by thermocouples (TCs) are important for the operation of pressurized water reactors. During severe inadequate core cooling incidents, extreme temperatures may cause type K thermocouples (TCs) used for core exit temperature monitoring to perform poorly. A model of TC electrical behavior has been developed to determine how TCs react under extreme temperatures. The model predicts the voltage output of the TC and its impedance. A series of experiments were conducted on a length of type K thermocouple to validate the model. Impedance was measured at several temperatures between 22 0 C and 1100 0 C and at frequencies between dc and 10 MHz. The model was able to accurately predict impedance over this wide range of conditions. The average percentage difference between experimental data and the model was less than 6.5%. Experimental accuracy was +-2.5%. There is a sriking difference between impedance versus frequency plots at 300 0 C and at higher temperatures. This may be useful in validating TC data during accident conditions

  17. Photoionization Modeling

    Science.gov (United States)

    Kallman, T.

    2010-01-01

    Warm absorber spectra are characterized by the many lines from partially ionized intermediate-Z elements, and iron, detected with the grating instruments on Chandra and XMM-Newton. If these ions are formed in a gas which is in photoionization equilibrium, they correspond to a broad range of ionization parameters, although there is evidence for certain preferred values. A test for any dynamical model for these outflows is to reproduce these properties, at some level of detail. In this paper we present a statistical analysis of the ionization distribution which can be applied both the observed spectra and to theoretical models. As an example, we apply it to our dynamical models for warm absorber outflows, based on evaporation from the molecular torus.

  18. Reflectance Modeling

    Science.gov (United States)

    Smith, J. A.; Cooper, K.; Randolph, M.

    1984-01-01

    A classical description of the one dimensional radiative transfer treatment of vegetation canopies was completed and the results were tested against measured prairie (blue grama) and agricultural canopies (soybean). Phase functions are calculated in terms of directly measurable biophysical characteristics of the canopy medium. While the phase functions tend to exhibit backscattering anisotropy, their exact behavior is somewhat more complex and wavelength dependent. A Monte Carlo model was developed that treats soil surfaces with large periodic variations in three dimensions. A photon-ray tracing technology is used. Currently, the rough soil surface is described by analytic functions and appropriate geometric calculations performed. A bidirectional reflectance distribution function is calculated and, hence, available for other atmospheric or canopy reflectance models as a lower boundary condition. This technique is used together with an adding model to calculate several cases where Lambertian leaves possessing anisotropic leaf angle distributions yield non-Lambertian reflectance; similar behavior is exhibited for simulated soil surfaces.

  19. Mathematical modeling

    CERN Document Server

    Eck, Christof; Knabner, Peter

    2017-01-01

    Mathematical models are the decisive tool to explain and predict phenomena in the natural and engineering sciences. With this book readers will learn to derive mathematical models which help to understand real world phenomena. At the same time a wealth of important examples for the abstract concepts treated in the curriculum of mathematics degrees are given. An essential feature of this book is that mathematical structures are used as an ordering principle and not the fields of application. Methods from linear algebra, analysis and the theory of ordinary and partial differential equations are thoroughly introduced and applied in the modeling process. Examples of applications in the fields electrical networks, chemical reaction dynamics, population dynamics, fluid dynamics, elasticity theory and crystal growth are treated comprehensively.

  20. Modelling language

    CERN Document Server

    Cardey, Sylviane

    2013-01-01

    In response to the need for reliable results from natural language processing, this book presents an original way of decomposing a language(s) in a microscopic manner by means of intra/inter‑language norms and divergences, going progressively from languages as systems to the linguistic, mathematical and computational models, which being based on a constructive approach are inherently traceable. Languages are described with their elements aggregating or repelling each other to form viable interrelated micro‑systems. The abstract model, which contrary to the current state of the art works in int

  1. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  2. Supernova models

    International Nuclear Information System (INIS)

    Woosley, S.E.; Weaver, T.A.

    1980-01-01

    Recent progress in understanding the observed properties of Type I supernovae as a consequence of the thermonuclear detonation of white dwarf stars and the ensuing decay of the 56 Ni produced therein is reviewed. Within the context of this model for Type I explosions and the 1978 model for Type II explosions, the expected nucleosynthesis and gamma-line spectra from both kinds of supernovae are presented. Finally, a qualitatively new approach to the problem of massive star death and Type II supernovae based upon a combination of rotation and thermonuclear burning is discussed

  3. Dynamics of the reaction of the N+ ion with hydrogen isotopes and helium

    International Nuclear Information System (INIS)

    Ruska, W.E.W.

    1976-01-01

    Molecular beam techniques were used to study the reactive and non-reactive scattering of the nitrogen positive ion from hydrogen isotopes and helium, at energies above the stability limit for spectator stripping. Reactive scattering was observed from H 2 and HD targets. Non-reactive scattering was observed from H 2 and D 2 targets, and from He at one energy. A correlation diagram for the system is presented and compared with the available a priori calculations. Two surfaces are expected to lead to reaction. One is a 3 A 2 - 3 PI surface, the other, a 3 B 1 - 3 Σ - surface. Collinear approaches are expected to be most reactive on the 3 B 1 - 3 Σ - surface; noncollinear, on the 3 A 1 - 3 PI surface. Theoretical models are presented in which an incident hard sphere A, representing the projectile ion, strikes one of a pair of hard spheres B-C representing the B hydrogen molecule. After an impulsive A-B collision, an impulsive B-C collision may take place. The relative energy of A to B is then examined, and a reactive event is considered to have occurred if the energy is less than the dissociation energy for the A-B molecule. This model is treated both in the collinear case and in three dimensions. A graphical technique for the collinear case is summarized and applied to reaction on the 3 B 1 - 3 Σ - surface. An integral equation for the three-dimensional case is developed. A synthesis of two treatments, representing the behavior of the system on both reactive surfaces, and considering the charge-exchange channel, correctly predicts the observed product distribution. Predictions are also presented for the as yet unobserved case of reactive scattering from a D 2 target

  4. Comparing side chain packing in soluble proteins, protein-protein interfaces, and transmembrane proteins.

    Science.gov (United States)

    Gaines, J C; Acebes, S; Virrueta, A; Butler, M; Regan, L; O'Hern, C S

    2018-05-01

    We compare side chain prediction and packing of core and non-core regions of soluble proteins, protein-protein interfaces, and transmembrane proteins. We first identified or created comparable databases of high-resolution crystal structures of these 3 protein classes. We show that the solvent-inaccessible cores of the 3 classes of proteins are equally densely packed. As a result, the side chains of core residues at protein-protein interfaces and in the membrane-exposed regions of transmembrane proteins can be predicted by the hard-sphere plus stereochemical constraint model with the same high prediction accuracies (>90%) as core residues in soluble proteins. We also find that for all 3 classes of proteins, as one moves away from the solvent-inaccessible core, the packing fraction decreases as the solvent accessibility increases. However, the side chain predictability remains high (80% within 30°) up to a relative solvent accessibility, rSASA≲0.3, for all 3 protein classes. Our results show that ≈40% of the interface regions in protein complexes are "core", that is, densely packed with side chain conformations that can be accurately predicted using the hard-sphere model. We propose packing fraction as a metric that can be used to distinguish real protein-protein interactions from designed, non-binding, decoys. Our results also show that cores of membrane proteins are the same as cores of soluble proteins. Thus, the computational methods we are developing for the analysis of the effect of hydrophobic core mutations in soluble proteins will be equally applicable to analyses of mutations in membrane proteins. © 2018 Wiley Periodicals, Inc.

  5. Mass transport in polyelectrolyte solutions

    Science.gov (United States)

    Schipper, F. J. M.; Leyte, J. C.

    1999-02-01

    The self-diffusion coefficients of the three components of a salt-free heavy-water solution of polymethacrylic acid, completely neutralized with tetra-methylammonium hydroxide, were measured over a broad concentration range. Three concentration regions were observed for the self-diffusion of both the polyions and the counterions. At polyion concentrations below 0.01 mol monomer kg-1, the dilute concentration regime for the polymer, the polyion self-diffusion coefficient approaches the self-diffusion coefficient of a freely diffusing rod upon dilution. At polyelectrolyte concentrations above 0.1 mol monomer kg-1, the self-diffusion coefficients of the solvent, the counterions and the polymer decreased with concentration, suggesting that this decrease is due to a topological constraint on the motions of the components. In the intermediate-concentration region, the self-diffusion coefficients of the polyions and the counterions are independent of the concentration. The polyion dynamic behaviour is, in the intermediate- and high-concentration regions, reasonably well described by that of a hard sphere, with a radius of 3.7 nm. A correct prediction for the solvent dynamics is given by the obstruction effect of this hard sphere on the solvent. The relative counterion self-diffusion coefficient is predicted almost quantitatively over the entire concentration range with the Poisson-Boltzmann-Smoluchowski model for the spherical cell, provided that the sphere radius and the number of charges are chosen appropriately (approximately the number of charges in a persistence length). Using this model, the dependence of the counterion self-diffusion coefficient on the ionic strength, polyion concentration and counterion radius is calculated quantitatively over a large concentration range.

  6. Painting models

    Science.gov (United States)

    Baart, F.; Donchyts, G.; van Dam, A.; Plieger, M.

    2015-12-01

    The emergence of interactive art has blurred the line between electronic, computer graphics and art. Here we apply this art form to numerical models. Here we show how the transformation of a numerical model into an interactive painting can both provide insights and solve real world problems. The cases that are used as an example include forensic reconstructions, dredging optimization, barrier design. The system can be fed using any source of time varying vector fields, such as hydrodynamic models. The cases used here, the Indian Ocean (HYCOM), the Wadden Sea (Delft3D Curvilinear), San Francisco Bay (3Di subgrid and Delft3D Flexible Mesh), show that the method used is suitable for different time and spatial scales. High resolution numerical models become interactive paintings by exchanging their velocity fields with a high resolution (>=1M cells) image based flow visualization that runs in a html5 compatible web browser. The image based flow visualization combines three images into a new image: the current image, a drawing, and a uv + mask field. The advection scheme that computes the resultant image is executed in the graphics card using WebGL, allowing for 1M grid cells at 60Hz performance on mediocre graphic cards. The software is provided as open source software. By using different sources for a drawing one can gain insight into several aspects of the velocity fields. These aspects include not only the commonly represented magnitude and direction, but also divergence, topology and turbulence .

  7. Entrepreneurship Models.

    Science.gov (United States)

    Finger Lakes Regional Education Center for Economic Development, Mount Morris, NY.

    This guide describes seven model programs that were developed by the Finger Lakes Regional Center for Economic Development (New York) to meet the training needs of female and minority entrepreneurs to help their businesses survive and grow and to assist disabled and dislocated workers and youth in beginning small businesses. The first three models…

  8. Lens Model

    DEFF Research Database (Denmark)

    Nash, Ulrik William

    2014-01-01

    Firms consist of people who make decisions to achieve goals. How do these people develop the expectations which underpin the choices they make? The lens model provides one answer to this question. It was developed by cognitive psychologist Egon Brunswik (1952) to illustrate his theory of probabil...

  9. Eclipse models

    International Nuclear Information System (INIS)

    Michel, F.C.

    1989-01-01

    This paper addresses the question of, if one overlooks their idiosyncratic difficulties, what could be learned from the various models about the pulsar wind? The wind model requires an MHD wind from the pulsar, namely, one with enough particles that the Poynting flux of the wind can be thermalized. Otherwise, there is no shock and the pulsar wind simply reflects like a flashlight beam. Additionally, a large flux of energetic radiation from the pulsar is required to accompany the wind and drive the wind off the companion. The magnetosphere model probably requires an EM wind, which is Poynting flux dominated. Reflection in this case would arguably minimize the intimate interaction between the two flows that leads to tail formation and thereby permit a weakly magnetized tail. The occulting disk model also would point to an EM wind so that the interaction would be pushed down onto the companion surface (to form the neutral fountain) and so as to also minimize direct interaction of the wind with the orbiting macroscopic particles

  10. (SSE) model

    African Journals Online (AJOL)

    Simple analytic polynomials have been proposed for estimating solar radiation in the traditional Northern, Central and Southern regions of Malawi. There is a strong agreement between the polynomials and the SSE model with R2 values of 0.988, 0.989 and 0.989 and root mean square errors of 0.061, 0.057 and 0.062 ...

  11. Successful modeling?

    Science.gov (United States)

    Lomnitz, Cinna

    Tichelaar and Ruff [1989] propose to “estimate model variance in complicated geophysical problems,” including the determination of focal depth in earthquakes, by means of unconventional statistical methods such as bootstrapping. They are successful insofar as they are able to duplicate the results from more conventional procedures.

  12. Defect modelling

    International Nuclear Information System (INIS)

    Norgett, M.J.

    1980-01-01

    Calculations, drawing principally on developments at AERE Harwell, of the relaxation about lattice defects are reviewed with emphasis on the techniques required for such calculations. The principles of defect modelling are outlined and various programs developed for defect simulations are discussed. Particular calculations for metals, ionic crystals and oxides, are considered. (UK)

  13. Cadastral Modeling

    DEFF Research Database (Denmark)

    Stubkjær, Erik

    2005-01-01

    to the modeling of an industrial sector, as it aims at rendering the basic concepts that relate to the domain of real estate and the pertinent human activities. The palpable objects are pieces of land and buildings, documents, data stores and archives, as well as persons in their diverse roles as owners, holders...

  14. The Model

    DEFF Research Database (Denmark)

    About the reconstruction of Palle Nielsen's (f. 1942) work The Model from 1968: a gigantic playground for children in the museum, where they can freely romp about, climb in ropes, crawl on wooden structures, work with tools, jump in foam rubber, paint with finger paints and dress up in costumes....

  15. Biotran model

    International Nuclear Information System (INIS)

    Wenzel, W.J.; Gallegos, A.F.; Rodgers, J.C.

    1985-01-01

    The BIOTRAN model was developed at Los Alamos to help predict short- and long-term consequences to man from releases of radionuclides into the environment. It is a dynamic model that simulates on a daily and yearly basis the flux of biomass, water, and radionuclides through terrestrial and aquatic ecosystems. Biomass, water, and radionuclides are driven within the ecosystems by climate variables stochastically generated by BIOTRAN each simulation day. The climate variables influence soil hydraulics, plant growth, evapotranspiration, and particle suspension and deposition. BIOTRAN has 22 different plant growth strategies for simulating various grasses, shrubs, trees, and crops. Ruminants and humans are also dynamically simulated by using the simulated crops and forage as intake for user-specified diets. BIOTRAN has been used at Los Alamos for long-term prediction of health effects to populations following potential accidental releases of uranium and plutonium. Newly developed subroutines are described: a human dynamic physiological and metabolic model; a soil hydrology and irrigation model; limnetic nutrient and radionuclide cycling in fresh-water lakes. 7 references

  16. Turbulence Model

    DEFF Research Database (Denmark)

    Nielsen, Mogens Peter; Shui, Wan; Johansson, Jens

    2011-01-01

    term with stresses depending linearly on the strain rates. This term takes into account the transfer of linear momentum from one part of the fluid to another. Besides there is another term, which takes into account the transfer of angular momentum. Thus the model implies a new definition of turbulence...

  17. Hydroballistics Modeling

    Science.gov (United States)

    1975-01-01

    thai h’liathe0in antd is finaull’ %IIIrd alt %tramlit And drohlttle. Mike aplpars Ito inua•,e upward in outler a rei and dowoi. ward it %iunr areli, Oil...fiducial marks should be constant and the edges phobic nor hydrophilic is better for routine sharpl ) defined. model testing. Before each launching in

  18. Molecular Modeling

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 5. Molecular Modeling: A Powerful Tool for Drug Design and Molecular Docking. Rama Rao Nadendla. General Article Volume 9 Issue 5 May 2004 pp 51-60. Fulltext. Click here to view fulltext PDF. Permanent link:

  19. Criticality Model

    International Nuclear Information System (INIS)

    Alsaed, A.

    2004-01-01

    The ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003) presents the methodology for evaluating potential criticality situations in the monitored geologic repository. As stated in the referenced Topical Report, the detailed methodology for performing the disposal criticality analyses will be documented in model reports. Many of the models developed in support of the Topical Report differ from the definition of models as given in the Office of Civilian Radioactive Waste Management procedure AP-SIII.10Q, ''Models'', in that they are procedural, rather than mathematical. These model reports document the detailed methodology necessary to implement the approach presented in the Disposal Criticality Analysis Methodology Topical Report and provide calculations utilizing the methodology. Thus, the governing procedure for this type of report is AP-3.12Q, ''Design Calculations and Analyses''. The ''Criticality Model'' is of this latter type, providing a process evaluating the criticality potential of in-package and external configurations. The purpose of this analysis is to layout the process for calculating the criticality potential for various in-package and external configurations and to calculate lower-bound tolerance limit (LBTL) values and determine range of applicability (ROA) parameters. The LBTL calculations and the ROA determinations are performed using selected benchmark experiments that are applicable to various waste forms and various in-package and external configurations. The waste forms considered in this calculation are pressurized water reactor (PWR), boiling water reactor (BWR), Fast Flux Test Facility (FFTF), Training Research Isotope General Atomic (TRIGA), Enrico Fermi, Shippingport pressurized water reactor, Shippingport light water breeder reactor (LWBR), N-Reactor, Melt and Dilute, and Fort Saint Vrain Reactor spent nuclear fuel (SNF). The scope of this analysis is to document the criticality computational method. The criticality

  20. Building Models and Building Modelling

    DEFF Research Database (Denmark)

    Jørgensen, Kaj; Skauge, Jørn

    2008-01-01

    I rapportens indledende kapitel beskrives de primære begreber vedrørende bygningsmodeller og nogle fundamentale forhold vedrørende computerbaseret modulering bliver opstillet. Desuden bliver forskellen mellem tegneprogrammer og bygnings­model­lerings­programmer beskrevet. Vigtige aspekter om comp...

  1. Persistent Modelling

    DEFF Research Database (Denmark)

    2012-01-01

    The relationship between representation and the represented is examined here through the notion of persistent modelling. This notion is not novel to the activity of architectural design if it is considered as describing a continued active and iterative engagement with design concerns – an evident....... It also provides critical insight into the use of contemporary modelling tools and methods, together with an examination of the implications their use has within the territories of architectural design, realisation and experience....... on this subject, this book makes essential reading for anyone considering new ways of thinking about architecture. In drawing upon both historical and contemporary perspectives this book provides evidence of the ways in which relations between representation and the represented continue to be reconsidered...

  2. Persistent Modelling

    DEFF Research Database (Denmark)

    The relationship between representation and the represented is examined here through the notion of persistent modelling. This notion is not novel to the activity of architectural design if it is considered as describing a continued active and iterative engagement with design concerns – an evident....... It also provides critical insight into the use of contemporary modelling tools and methods, together with an examination of the implications their use has within the territories of architectural design, realisation and experience....... on this subject, this book makes essential reading for anyone considering new ways of thinking about architecture. In drawing upon both historical and contemporary perspectives this book provides evidence of the ways in which relations between representation and the represented continue to be reconsidered...

  3. Acyclic models

    CERN Document Server

    Barr, Michael

    2002-01-01

    Acyclic models is a method heavily used to analyze and compare various homology and cohomology theories appearing in topology and algebra. This book is the first attempt to put together in a concise form this important technique and to include all the necessary background. It presents a brief introduction to category theory and homological algebra. The author then gives the background of the theory of differential modules and chain complexes over an abelian category to state the main acyclic models theorem, generalizing and systemizing the earlier material. This is then applied to various cohomology theories in algebra and topology. The volume could be used as a text for a course that combines homological algebra and algebraic topology. Required background includes a standard course in abstract algebra and some knowledge of topology. The volume contains many exercises. It is also suitable as a reference work for researchers.

  4. Molecular Modelling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-12-01

    Full Text Available

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important
    tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and
    the exponential growth of the knowledge of protein structures have made it possible for organic compounds to tailored to
    decrease harmful side effects and increase the potency. This article provides a detailed description of the techniques
    employed in molecular modeling. Molecular modelling is a rapidly developing discipline, and has been supported from
    the dramatic improvements in computer hardware and software in recent years.

  5. RNICE Model

    DEFF Research Database (Denmark)

    Pedersen, Mogens Jin; Stritch, Justin Michael

    2018-01-01

    Replication studies relate to the scientific principle of replicability and serve the significant purpose of providing supporting (or contradicting) evidence regarding the existence of a phenomenon. However, replication has never been an integral part of public administration and management...... research. Recently, scholars have issued calls for more replication, but academic reflections on when replication adds substantive value to public administration and management research are needed. This concise article presents a conceptual model, RNICE, for assessing when and how a replication study...... contributes knowledge about a social phenomenon and advances knowledge in the public administration and management literatures. The RNICE model provides a vehicle for researchers who seek to evaluate or demonstrate the value of a replication study systematically. We illustrate the practical application...

  6. Maturity Models

    DEFF Research Database (Denmark)

    Lasrado, Lester Allan; Vatrapu, Ravi

    2016-01-01

    Recent advancements in set theory and readily available software have enabled social science researchers to bridge the variable-centered quantitative and case-based qualitative methodological paradigms in order to analyze multi-dimensional associations beyond the linearity assumptions, aggregate...... effects, unicausal reduction, and case specificity. Based on the developments in set theoretical thinking in social sciences and employing methods like Qualitative Comparative Analysis (QCA), Necessary Condition Analysis (NCA), and set visualization techniques, in this position paper, we propose...... and demonstrate a new approach to maturity models in the domain of Information Systems. This position paper describes the set-theoretical approach to maturity models, presents current results and outlines future research work....

  7. Modelling Defiguration

    DEFF Research Database (Denmark)

    Bork Petersen, Franziska

    2013-01-01

    advantageous manner. Stepping on the catwalk’s sloping, moving surfaces decelerates the models’ walk and makes it cautious, hesitant and shaky: suddenly the models lack exactly the affirmative, staccato, striving quality of motion, and the condescending expression that they perform on most contemporary......For the presentation of his autumn/winter 2012 collection in Paris and subsequently in Copenhagen, Danish designer Henrik Vibskov installed a mobile catwalk. The article investigates the choreographic impact of this scenography on those who move through it. Drawing on Dance Studies, the analytical...... focus centres on how the catwalk scenography evokes a ‘defiguration’ of the walking models and to what effect. Vibskov’s mobile catwalk draws attention to the walk, which is a key element of models’ performance but which usually functions in fashion shows merely to present clothes in the most...

  8. Cheating models

    DEFF Research Database (Denmark)

    Arnoldi, Jakob

    The article discusses the use of algorithmic models for so-called High Frequency Trading (HFT) in finance. HFT is controversial yet widespread in modern financial markets. It is a form of automated trading technology which critics among other things claim can lead to market manipulation. Drawing....... The article analyses these challenges and argues that we witness a new post-social form of human-technology interaction that will lead to a reconfiguration of professional codes for financial trading....

  9. Biomimetic modelling.

    OpenAIRE

    Vincent, Julian F V

    2003-01-01

    Biomimetics is seen as a path from biology to engineering. The only path from engineering to biology in current use is the application of engineering concepts and models to biological systems. However, there is another pathway: the verification of biological mechanisms by manufacture, leading to an iterative process between biology and engineering in which the new understanding that the engineering implementation of a biological system can bring is fed back into biology, allowing a more compl...

  10. A convenient method for calculation of ionic diffusion coefficients for accurate selected ion flow tube mass spectrometry, SIFT-MS

    Science.gov (United States)

    Dryahina, K.; Spanel, P.

    2005-07-01

    A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)0,1,2,3, NO.+(H2O)0,1,2 and O2+ and the product ions relevant to analysis of breath trace metabolites ammonia (NH3+(H2O)0,1,2, NH4+(H2O)0,1,2), acetaldehyde (C2H4OH+(H2O)0,1,2), acetone (CH3CO+, (CH3)2CO+, (CH3)2COH+(H2O)0,1, (CH3)2CO.NO+), ethanol (C2H5OHH+(H2O)0,1,2) and isoprene (C5H7+, C5H8+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], parameterised by a simple formula as a function of the mean hard-sphere cross section, and converted to diffusion coefficients using the Einstein relation. The method is tested on a set of experimental data for simple ions and cluster ions.

  11. From the depletion attraction to the bridging attraction: the effect of solvent molecules on the effective colloidal interactions.

    Science.gov (United States)

    Chen, Jie; Kline, Steven R; Liu, Yun

    2015-02-28

    Depletion attraction induced by non-adsorbing polymers or small particles in colloidal solutions has been widely used as a model colloidal interaction to understand aggregation behavior and phase diagrams, such as glass transitions and gelation. However, much less attention has been paid to study the effective colloidal interaction when small particles/molecules can be reversibly attracted to large colloidal particles. At the strong attraction limit, small particles can introduce bridging attraction as it can simultaneously attach to neighbouring large colloidal particles. We use Baxter's multi-component method for sticky hard sphere systems with the Percus-Yevick approximation to study the bridging attraction and its consequence to phase diagrams, which are controlled by the concentration of small particles and their interaction with large particles. When the concentration of small particles is very low, the bridging attraction strength increases very fast with the increase of small particle concentration. The attraction strength eventually reaches a maximum bridging attraction (MBA). Adding more small particles after the MBA concentration keeps decreasing the attraction strength until reaching a concentration above which the net effect of small particles only introduces an effective repulsion between large colloidal particles. These behaviors are qualitatively different from the concentration dependence of the depletion attraction on small particles and make phase diagrams very rich for bridging attraction systems. We calculate the spinodal and binodal regions, the percolation lines, the MBA lines, and the equivalent hard sphere interaction line for bridging attraction systems and have proposed a simple analytic solution to calculate the effective attraction strength using the concentrations of large and small particles. Our theoretical results are found to be consistent with experimental results reported recently.

  12. Ozone modeling

    Energy Technology Data Exchange (ETDEWEB)

    McIllvaine, C M

    1994-07-01

    Exhaust gases from power plants that burn fossil fuels contain concentrations of sulfur dioxide (SO{sub 2}), nitric oxide (NO), particulate matter, hydrocarbon compounds and trace metals. Estimated emissions from the operation of a hypothetical 500 MW coal-fired power plant are given. Ozone is considered a secondary pollutant, since it is not emitted directly into the atmosphere but is formed from other air pollutants, specifically, nitrogen oxides (NO), and non-methane organic compounds (NMOQ) in the presence of sunlight. (NMOC are sometimes referred to as hydrocarbons, HC, or volatile organic compounds, VOC, and they may or may not include methane). Additionally, ozone formation Alternative is a function of the ratio of NMOC concentrations to NO{sub x} concentrations. A typical ozone isopleth is shown, generated with the Empirical Kinetic Modeling Approach (EKMA) option of the Environmental Protection Agency's (EPA) Ozone Isopleth Plotting Mechanism (OZIPM-4) model. Ozone isopleth diagrams, originally generated with smog chamber data, are more commonly generated with photochemical reaction mechanisms and tested against smog chamber data. The shape of the isopleth curves is a function of the region (i.e. background conditions) where ozone concentrations are simulated. The location of an ozone concentration on the isopleth diagram is defined by the ratio of NMOC and NO{sub x} coordinates of the point, known as the NMOC/NO{sub x} ratio. Results obtained by the described model are presented.

  13. Ozone modeling

    International Nuclear Information System (INIS)

    McIllvaine, C.M.

    1994-01-01

    Exhaust gases from power plants that burn fossil fuels contain concentrations of sulfur dioxide (SO 2 ), nitric oxide (NO), particulate matter, hydrocarbon compounds and trace metals. Estimated emissions from the operation of a hypothetical 500 MW coal-fired power plant are given. Ozone is considered a secondary pollutant, since it is not emitted directly into the atmosphere but is formed from other air pollutants, specifically, nitrogen oxides (NO), and non-methane organic compounds (NMOQ) in the presence of sunlight. (NMOC are sometimes referred to as hydrocarbons, HC, or volatile organic compounds, VOC, and they may or may not include methane). Additionally, ozone formation Alternative is a function of the ratio of NMOC concentrations to NO x concentrations. A typical ozone isopleth is shown, generated with the Empirical Kinetic Modeling Approach (EKMA) option of the Environmental Protection Agency's (EPA) Ozone Isopleth Plotting Mechanism (OZIPM-4) model. Ozone isopleth diagrams, originally generated with smog chamber data, are more commonly generated with photochemical reaction mechanisms and tested against smog chamber data. The shape of the isopleth curves is a function of the region (i.e. background conditions) where ozone concentrations are simulated. The location of an ozone concentration on the isopleth diagram is defined by the ratio of NMOC and NO x coordinates of the point, known as the NMOC/NO x ratio. Results obtained by the described model are presented

  14. Animal models.

    Science.gov (United States)

    Walker, Ellen A

    2010-01-01

    As clinical studies reveal that chemotherapeutic agents may impair several different cognitive domains in humans, the development of preclinical animal models is critical to assess the degree of chemotherapy-induced learning and memory deficits and to understand the underlying neural mechanisms. In this chapter, the effects of various cancer chemotherapeutic agents in rodents on sensory processing, conditioned taste aversion, conditioned emotional response, passive avoidance, spatial learning, cued memory, discrimination learning, delayed-matching-to-sample, novel-object recognition, electrophysiological recordings and autoshaping is reviewed. It appears at first glance that the effects of the cancer chemotherapy agents in these many different models are inconsistent. However, a literature is emerging that reveals subtle or unique changes in sensory processing, acquisition, consolidation and retrieval that are dose- and time-dependent. As more studies examine cancer chemotherapeutic agents alone and in combination during repeated treatment regimens, the animal models will become more predictive tools for the assessment of these impairments and the underlying neural mechanisms. The eventual goal is to collect enough data to enable physicians to make informed choices about therapeutic regimens for their patients and discover new avenues of alternative or complementary therapies that reduce or eliminate chemotherapy-induced cognitive deficits.

  15. Modeling biomembranes.

    Energy Technology Data Exchange (ETDEWEB)

    Plimpton, Steven James; Heffernan, Julieanne; Sasaki, Darryl Yoshio; Frischknecht, Amalie Lucile; Stevens, Mark Jackson; Frink, Laura J. Douglas

    2005-11-01

    Understanding the properties and behavior of biomembranes is fundamental to many biological processes and technologies. Microdomains in biomembranes or ''lipid rafts'' are now known to be an integral part of cell signaling, vesicle formation, fusion processes, protein trafficking, and viral and toxin infection processes. Understanding how microdomains form, how they depend on membrane constituents, and how they act not only has biological implications, but also will impact Sandia's effort in development of membranes that structurally adapt to their environment in a controlled manner. To provide such understanding, we created physically-based models of biomembranes. Molecular dynamics (MD) simulations and classical density functional theory (DFT) calculations using these models were applied to phenomena such as microdomain formation, membrane fusion, pattern formation, and protein insertion. Because lipid dynamics and self-organization in membranes occur on length and time scales beyond atomistic MD, we used coarse-grained models of double tail lipid molecules that spontaneously self-assemble into bilayers. DFT provided equilibrium information on membrane structure. Experimental work was performed to further help elucidate the fundamental membrane organization principles.

  16. Model visionary

    Energy Technology Data Exchange (ETDEWEB)

    Chandler, Graham

    2011-03-15

    Ken Dedeluk is the president and CEO of Computer Modeling Group (CMG). Dedeluk started his career with Gulf Oil in 1972, worked in computer assisted design; then joined Imperial Esso and Shell, where he became international operations' VP; and finally joined CMG in 1998. CMG made a decision that turned out to be the company's turning point: they decided to provide intensive support and service to their customer to better use their technology. Thanks to this service, their customers' satisfaction grew as well as their revenues.

  17. Model integration and a theory of models

    OpenAIRE

    Dolk, Daniel R.; Kottemann, Jeffrey E.

    1993-01-01

    Model integration extends the scope of model management to include the dimension of manipulation as well. This invariably leads to comparisons with database theory. Model integration is viewed from four perspectives: Organizational, definitional, procedural, and implementational. Strategic modeling is discussed as the organizational motivation for model integration. Schema and process integration are examined as the logical and manipulation counterparts of model integr...

  18. ALEPH model

    CERN Multimedia

    1989-01-01

    A wooden model of the ALEPH experiment and its cavern. ALEPH was one of 4 experiments at CERN's 27km Large Electron Positron collider (LEP) that ran from 1989 to 2000. During 11 years of research, LEP's experiments provided a detailed study of the electroweak interaction. Measurements performed at LEP also proved that there are three – and only three – generations of particles of matter. LEP was closed down on 2 November 2000 to make way for the construction of the Large Hadron Collider in the same tunnel. The cavern and detector are in separate locations - the cavern is stored at CERN and the detector is temporarily on display in Glasgow physics department. Both are available for loan.

  19. modelling distances

    Directory of Open Access Journals (Sweden)

    Robert F. Love

    2001-01-01

    Full Text Available Distance predicting functions may be used in a variety of applications for estimating travel distances between points. To evaluate the accuracy of a distance predicting function and to determine its parameters, a goodness-of-fit criteria is employed. AD (Absolute Deviations, SD (Squared Deviations and NAD (Normalized Absolute Deviations are the three criteria that are mostly employed in practice. In the literature some assumptions have been made about the properties of each criterion. In this paper, we present statistical analyses performed to compare the three criteria from different perspectives. For this purpose, we employ the ℓkpθ-norm as the distance predicting function, and statistically compare the three criteria by using normalized absolute prediction error distributions in seventeen geographical regions. We find that there exist no significant differences between the criteria. However, since the criterion SD has desirable properties in terms of distance modelling procedures, we suggest its use in practice.

  20. Comparison: Binomial model and Black Scholes model

    Directory of Open Access Journals (Sweden)

    Amir Ahmad Dar

    2018-03-01

    Full Text Available The Binomial Model and the Black Scholes Model are the popular methods that are used to solve the option pricing problems. Binomial Model is a simple statistical method and Black Scholes model requires a solution of a stochastic differential equation. Pricing of European call and a put option is a very difficult method used by actuaries. The main goal of this study is to differentiate the Binominal model and the Black Scholes model by using two statistical model - t-test and Tukey model at one period. Finally, the result showed that there is no significant difference between the means of the European options by using the above two models.

  1. Computational Modeling | Bioenergy | NREL

    Science.gov (United States)

    cell walls and are the source of biofuels and biomaterials. Our modeling investigates their properties . Quantum Mechanical Models NREL studies chemical and electronic properties and processes to reduce barriers Computational Modeling Computational Modeling NREL uses computational modeling to increase the

  2. Essays on model uncertainty in financial models

    NARCIS (Netherlands)

    Li, Jing

    2018-01-01

    This dissertation studies model uncertainty, particularly in financial models. It consists of two empirical chapters and one theoretical chapter. The first empirical chapter (Chapter 2) classifies model uncertainty into parameter uncertainty and misspecification uncertainty. It investigates the

  3. Molecular dynamics simulation of a chemical reaction

    International Nuclear Information System (INIS)

    Gorecki, J.; Gryko, J.

    1988-06-01

    Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

  4. Electrical resistivity of noble-metal alloys: Roles of pseudopotential refinements

    International Nuclear Information System (INIS)

    Mujibar Rahman, S.M.

    1983-08-01

    The electrical resistivity of liquid noble-metal alloys i.e. CuAu and AgAu is calculated as a function of concentration. The calculations employ transition-metal-pseudopotentials that include nonlocal effects, hybridization and corrections due to orthogonalization hole and use the hard-sphere structure factors; the optimal values of the hard-sphere diameters are being determined by variational calculations. The calculated resistivities are comparable to the experimental values and to the available theoretical results. (author)

  5. Vector models and generalized SYK models

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Cheng [Department of Physics, Brown University,Providence RI 02912 (United States)

    2017-05-23

    We consider the relation between SYK-like models and vector models by studying a toy model where a tensor field is coupled with a vector field. By integrating out the tensor field, the toy model reduces to the Gross-Neveu model in 1 dimension. On the other hand, a certain perturbation can be turned on and the toy model flows to an SYK-like model at low energy. A chaotic-nonchaotic phase transition occurs as the sign of the perturbation is altered. We further study similar models that possess chaos and enhanced reparameterization symmetries.

  6. Modeling styles in business process modeling

    NARCIS (Netherlands)

    Pinggera, J.; Soffer, P.; Zugal, S.; Weber, B.; Weidlich, M.; Fahland, D.; Reijers, H.A.; Mendling, J.; Bider, I.; Halpin, T.; Krogstie, J.; Nurcan, S.; Proper, E.; Schmidt, R.; Soffer, P.; Wrycza, S.

    2012-01-01

    Research on quality issues of business process models has recently begun to explore the process of creating process models. As a consequence, the question arises whether different ways of creating process models exist. In this vein, we observed 115 students engaged in the act of modeling, recording

  7. The IMACLIM model; Le modele IMACLIM

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    This document provides annexes to the IMACLIM model which propose an actualized description of IMACLIM, model allowing the design of an evaluation tool of the greenhouse gases reduction policies. The model is described in a version coupled with the POLES, technical and economical model of the energy industry. Notations, equations, sources, processing and specifications are proposed and detailed. (A.L.B.)

  8. From Product Models to Product State Models

    DEFF Research Database (Denmark)

    Larsen, Michael Holm

    1999-01-01

    A well-known technology designed to handle product data is Product Models. Product Models are in their current form not able to handle all types of product state information. Hence, the concept of a Product State Model (PSM) is proposed. The PSM and in particular how to model a PSM is the Research...

  9. Modelling live forensic acquisition

    CSIR Research Space (South Africa)

    Grobler, MM

    2009-06-01

    Full Text Available This paper discusses the development of a South African model for Live Forensic Acquisition - Liforac. The Liforac model is a comprehensive model that presents a range of aspects related to Live Forensic Acquisition. The model provides forensic...

  10. Models in architectural design

    OpenAIRE

    Pauwels, Pieter

    2017-01-01

    Whereas architects and construction specialists used to rely mainly on sketches and physical models as representations of their own cognitive design models, they rely now more and more on computer models. Parametric models, generative models, as-built models, building information models (BIM), and so forth, they are used daily by any practitioner in architectural design and construction. Although processes of abstraction and the actual architectural model-based reasoning itself of course rema...

  11. Rotating universe models

    International Nuclear Information System (INIS)

    Tozini, A.V.

    1984-01-01

    A review is made of some properties of the rotating Universe models. Godel's model is identified as a generalized filted model. Some properties of new solutions of the Einstein's equations, which are rotating non-stationary Universe models, are presented and analyzed. These models have the Godel's model as a particular case. Non-stationary cosmological models are found which are a generalization of the Godel's metrics in an analogous way in which Friedmann is to the Einstein's model. (L.C.) [pt

  12. Concept Modeling vs. Data modeling in Practice

    DEFF Research Database (Denmark)

    Madsen, Bodil Nistrup; Erdman Thomsen, Hanne

    2015-01-01

    This chapter shows the usefulness of terminological concept modeling as a first step in data modeling. First, we introduce terminological concept modeling with terminological ontologies, i.e. concept systems enriched with characteristics modeled as feature specifications. This enables a formal...... account of the inheritance of characteristics and allows us to introduce a number of principles and constraints which render concept modeling more coherent than earlier approaches. Second, we explain how terminological ontologies can be used as the basis for developing conceptual and logical data models....... We also show how to map from the various elements in the terminological ontology to elements in the data models, and explain the differences between the models. Finally the usefulness of terminological ontologies as a prerequisite for IT development and data modeling is illustrated with examples from...

  13. Model-to-model interface for multiscale materials modeling

    Energy Technology Data Exchange (ETDEWEB)

    Antonelli, Perry Edward [Iowa State Univ., Ames, IA (United States)

    2017-12-17

    A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface will also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.

  14. Cognitive models embedded in system simulation models

    International Nuclear Information System (INIS)

    Siegel, A.I.; Wolf, J.J.

    1982-01-01

    If we are to discuss and consider cognitive models, we must first come to grips with two questions: (1) What is cognition; (2) What is a model. Presumably, the answers to these questions can provide a basis for defining a cognitive model. Accordingly, this paper first places these two questions into perspective. Then, cognitive models are set within the context of computer simulation models and a number of computer simulations of cognitive processes are described. Finally, pervasive issues are discussed vis-a-vis cognitive modeling in the computer simulation context

  15. Model Manipulation for End-User Modelers

    DEFF Research Database (Denmark)

    Acretoaie, Vlad

    , and transformations using their modeling notation and editor of choice. The VM* languages are implemented via a single execution engine, the VM* Runtime, built on top of the Henshin graph-based transformation engine. This approach combines the benefits of flexibility, maturity, and formality. To simplify model editor......End-user modelers are domain experts who create and use models as part of their work. They are typically not Software Engineers, and have little or no programming and meta-modeling experience. However, using model manipulation languages developed in the context of Model-Driven Engineering often...... requires such experience. These languages are therefore only used by a small subset of the modelers that could, in theory, benefit from them. The goals of this thesis are to substantiate this observation, introduce the concepts and tools required to overcome it, and provide empirical evidence in support...

  16. Air Quality Dispersion Modeling - Alternative Models

    Science.gov (United States)

    Models, not listed in Appendix W, that can be used in regulatory applications with case-by-case justification to the Reviewing Authority as noted in Section 3.2, Use of Alternative Models, in Appendix W.

  17. Topological massive sigma models

    International Nuclear Information System (INIS)

    Lambert, N.D.

    1995-01-01

    In this paper we construct topological sigma models which include a potential and are related to twisted massive supersymmetric sigma models. Contrary to a previous construction these models have no central charge and do not require the manifold to admit a Killing vector. We use the topological massive sigma model constructed here to simplify the calculation of the observables. Lastly it is noted that this model can be viewed as interpolating between topological massless sigma models and topological Landau-Ginzburg models. ((orig.))

  18. Business Model Innovation

    OpenAIRE

    Dodgson, Mark; Gann, David; Phillips, Nelson; Massa, Lorenzo; Tucci, Christopher

    2014-01-01

    The chapter offers a broad review of the literature at the nexus between Business Models and innovation studies, and examines the notion of Business Model Innovation in three different situations: Business Model Design in newly formed organizations, Business Model Reconfiguration in incumbent firms, and Business Model Innovation in the broad context of sustainability. Tools and perspectives to make sense of Business Models and support managers and entrepreneurs in dealing with Business Model ...

  19. [Bone remodeling and modeling/mini-modeling.

    Science.gov (United States)

    Hasegawa, Tomoka; Amizuka, Norio

    Modeling, adapting structures to loading by changing bone size and shapes, often takes place in bone of the fetal and developmental stages, while bone remodeling-replacement of old bone into new bone-is predominant in the adult stage. Modeling can be divided into macro-modeling(macroscopic modeling)and mini-modeling(microscopic modeling). In the cellular process of mini-modeling, unlike bone remodeling, bone lining cells, i.e., resting flattened osteoblasts covering bone surfaces will become active form of osteoblasts, and then, deposit new bone onto the old bone without mediating osteoclastic bone resorption. Among the drugs for osteoporotic treatment, eldecalcitol(a vitamin D3 analog)and teriparatide(human PTH[1-34])could show mini-modeling based bone formation. Histologically, mature, active form of osteoblasts are localized on the new bone induced by mini-modeling, however, only a few cell layer of preosteoblasts are formed over the newly-formed bone, and accordingly, few osteoclasts are present in the region of mini-modeling. In this review, histological characteristics of bone remodeling and modeling including mini-modeling will be introduced.

  20. A Model of Trusted Measurement Model

    OpenAIRE

    Ma Zhili; Wang Zhihao; Dai Liang; Zhu Xiaoqin

    2017-01-01

    A model of Trusted Measurement supporting behavior measurement based on trusted connection architecture (TCA) with three entities and three levels is proposed, and a frame to illustrate the model is given. The model synthesizes three trusted measurement dimensions including trusted identity, trusted status and trusted behavior, satisfies the essential requirements of trusted measurement, and unified the TCA with three entities and three levels.

  1. Modelling binary data

    CERN Document Server

    Collett, David

    2002-01-01

    INTRODUCTION Some Examples The Scope of this Book Use of Statistical Software STATISTICAL INFERENCE FOR BINARY DATA The Binomial Distribution Inference about the Success Probability Comparison of Two Proportions Comparison of Two or More Proportions MODELS FOR BINARY AND BINOMIAL DATA Statistical Modelling Linear Models Methods of Estimation Fitting Linear Models to Binomial Data Models for Binomial Response Data The Linear Logistic Model Fitting the Linear Logistic Model to Binomial Data Goodness of Fit of a Linear Logistic Model Comparing Linear Logistic Models Linear Trend in Proportions Comparing Stimulus-Response Relationships Non-Convergence and Overfitting Some other Goodness of Fit Statistics Strategy for Model Selection Predicting a Binary Response Probability BIOASSAY AND SOME OTHER APPLICATIONS The Tolerance Distribution Estimating an Effective Dose Relative Potency Natural Response Non-Linear Logistic Regression Models Applications of the Complementary Log-Log Model MODEL CHECKING Definition of Re...

  2. Modelling freight transport

    NARCIS (Netherlands)

    Tavasszy, L.A.; Jong, G. de

    2014-01-01

    Freight Transport Modelling is a unique new reference book that provides insight into the state-of-the-art of freight modelling. Focusing on models used to support public transport policy analysis, Freight Transport Modelling systematically introduces the latest freight transport modelling

  3. Semantic Business Process Modeling

    OpenAIRE

    Markovic, Ivan

    2010-01-01

    This book presents a process-oriented business modeling framework based on semantic technologies. The framework consists of modeling languages, methods, and tools that allow for semantic modeling of business motivation, business policies and rules, and business processes. Quality of the proposed modeling framework is evaluated based on the modeling content of SAP Solution Composer and several real-world business scenarios.

  4. Modelling of Hydraulic Robot

    DEFF Research Database (Denmark)

    Madsen, Henrik; Zhou, Jianjun; Hansen, Lars Henrik

    1997-01-01

    This paper describes a case study of identifying the physical model (or the grey box model) of a hydraulic test robot. The obtained model is intended to provide a basis for model-based control of the robot. The physical model is formulated in continuous time and is derived by application...

  5. Model-Independent Diffs

    DEFF Research Database (Denmark)

    Könemann, Patrick

    just contain a list of strings, one for each line, whereas the structure of models is defined by their meta models. There are tools available which are able to compute the diff between two models, e.g. RSA or EMF Compare. However, their diff is not model-independent, i.e. it refers to the models...

  6. Forest-fire models

    Science.gov (United States)

    Haiganoush Preisler; Alan Ager

    2013-01-01

    For applied mathematicians forest fire models refer mainly to a non-linear dynamic system often used to simulate spread of fire. For forest managers forest fire models may pertain to any of the three phases of fire management: prefire planning (fire risk models), fire suppression (fire behavior models), and postfire evaluation (fire effects and economic models). In...

  7. Environmental Satellite Models for a Macroeconomic Model

    International Nuclear Information System (INIS)

    Moeller, F.; Grinderslev, D.; Werner, M.

    2003-01-01

    To support national environmental policy, it is desirable to forecast and analyse environmental indicators consistently with economic variables. However, environmental indicators are physical measures linked to physical activities that are not specified in economic models. One way to deal with this is to develop environmental satellite models linked to economic models. The system of models presented gives a frame of reference where emissions of greenhouse gases, acid gases, and leaching of nutrients to the aquatic environment are analysed in line with - and consistently with - macroeconomic variables. This paper gives an overview of the data and the satellite models. Finally, the results of applying the model system to calculate the impacts on emissions and the economy are reviewed in a few illustrative examples. The models have been developed for Denmark; however, most of the environmental data used are from the CORINAIR system implemented in numerous countries

  8. Geologic Framework Model Analysis Model Report

    Energy Technology Data Exchange (ETDEWEB)

    R. Clayton

    2000-12-19

    The purpose of this report is to document the Geologic Framework Model (GFM), Version 3.1 (GFM3.1) with regard to data input, modeling methods, assumptions, uncertainties, limitations, and validation of the model results, qualification status of the model, and the differences between Version 3.1 and previous versions. The GFM represents a three-dimensional interpretation of the stratigraphy and structural features of the location of the potential Yucca Mountain radioactive waste repository. The GFM encompasses an area of 65 square miles (170 square kilometers) and a volume of 185 cubic miles (771 cubic kilometers). The boundaries of the GFM were chosen to encompass the most widely distributed set of exploratory boreholes (the Water Table or WT series) and to provide a geologic framework over the area of interest for hydrologic flow and radionuclide transport modeling through the unsaturated zone (UZ). The depth of the model is constrained by the inferred depth of the Tertiary-Paleozoic unconformity. The GFM was constructed from geologic map and borehole data. Additional information from measured stratigraphy sections, gravity profiles, and seismic profiles was also considered. This interim change notice (ICN) was prepared in accordance with the Technical Work Plan for the Integrated Site Model Process Model Report Revision 01 (CRWMS M&O 2000). The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. The GFM is one component of the Integrated Site Model (ISM) (Figure l), which has been developed to provide a consistent volumetric portrayal of the rock layers, rock properties, and mineralogy of the Yucca Mountain site. The ISM consists of three components: (1) Geologic Framework Model (GFM); (2) Rock Properties Model (RPM); and (3) Mineralogic Model (MM). The ISM merges the detailed project stratigraphy into model stratigraphic units that are most useful for the primary downstream models and the

  9. Geologic Framework Model Analysis Model Report

    International Nuclear Information System (INIS)

    Clayton, R.

    2000-01-01

    The purpose of this report is to document the Geologic Framework Model (GFM), Version 3.1 (GFM3.1) with regard to data input, modeling methods, assumptions, uncertainties, limitations, and validation of the model results, qualification status of the model, and the differences between Version 3.1 and previous versions. The GFM represents a three-dimensional interpretation of the stratigraphy and structural features of the location of the potential Yucca Mountain radioactive waste repository. The GFM encompasses an area of 65 square miles (170 square kilometers) and a volume of 185 cubic miles (771 cubic kilometers). The boundaries of the GFM were chosen to encompass the most widely distributed set of exploratory boreholes (the Water Table or WT series) and to provide a geologic framework over the area of interest for hydrologic flow and radionuclide transport modeling through the unsaturated zone (UZ). The depth of the model is constrained by the inferred depth of the Tertiary-Paleozoic unconformity. The GFM was constructed from geologic map and borehole data. Additional information from measured stratigraphy sections, gravity profiles, and seismic profiles was also considered. This interim change notice (ICN) was prepared in accordance with the Technical Work Plan for the Integrated Site Model Process Model Report Revision 01 (CRWMS M and O 2000). The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. The GFM is one component of the Integrated Site Model (ISM) (Figure l), which has been developed to provide a consistent volumetric portrayal of the rock layers, rock properties, and mineralogy of the Yucca Mountain site. The ISM consists of three components: (1) Geologic Framework Model (GFM); (2) Rock Properties Model (RPM); and (3) Mineralogic Model (MM). The ISM merges the detailed project stratigraphy into model stratigraphic units that are most useful for the primary downstream models and

  10. Lapse rate modeling

    DEFF Research Database (Denmark)

    De Giovanni, Domenico

    2010-01-01

    prepayment models for mortgage backed securities, this paper builds a Rational Expectation (RE) model describing the policyholders' behavior in lapsing the contract. A market model with stochastic interest rates is considered, and the pricing is carried out through numerical approximation...

  11. Lapse Rate Modeling

    DEFF Research Database (Denmark)

    De Giovanni, Domenico

    prepayment models for mortgage backed securities, this paper builds a Rational Expectation (RE) model describing the policyholders' behavior in lapsing the contract. A market model with stochastic interest rates is considered, and the pricing is carried out through numerical approximation...

  12. Multivariate GARCH models

    DEFF Research Database (Denmark)

    Silvennoinen, Annastiina; Teräsvirta, Timo

    This article contains a review of multivariate GARCH models. Most common GARCH models are presented and their properties considered. This also includes nonparametric and semiparametric models. Existing specification and misspecification tests are discussed. Finally, there is an empirical example...

  13. Collaborative networks: Reference modeling

    NARCIS (Netherlands)

    Camarinha-Matos, L.M.; Afsarmanesh, H.

    2008-01-01

    Collaborative Networks: Reference Modeling works to establish a theoretical foundation for Collaborative Networks. Particular emphasis is put on modeling multiple facets of collaborative networks and establishing a comprehensive modeling framework that captures and structures diverse perspectives of

  14. Models in Action

    DEFF Research Database (Denmark)

    Juhl, Joakim

    This thesis is about mathematical modelling and technology development. While mathematical modelling has become widely deployed within a broad range of scientific practices, it has also gained a central position within technology development. The intersection of mathematical modelling and technol...

  15. Business Model Canvas

    NARCIS (Netherlands)

    D'Souza, Austin

    2013-01-01

    Presentatie gegeven op 13 mei 2013 op de bijeenkomst "Business Model Canvas Challenge Assen".
    Het Business Model Canvas is ontworpen door Alex Osterwalder. Het model werkt zeer overzichtelijk en bestaat uit negen bouwstenen.

  16. Energy modelling software

    CSIR Research Space (South Africa)

    Osburn, L

    2010-01-01

    Full Text Available The construction industry has turned to energy modelling in order to assist them in reducing the amount of energy consumed by buildings. However, while the energy loads of buildings can be accurately modelled, energy models often under...

  17. Wildfire Risk Main Model

    Data.gov (United States)

    Earth Data Analysis Center, University of New Mexico — The model combines three modeled fire behavior parameters (rate of spread, flame length, crown fire potential) and one modeled ecological health measure (fire regime...

  18. Mathematical Modeling Using MATLAB

    National Research Council Canada - National Science Library

    Phillips, Donovan

    1998-01-01

    .... Mathematical Modeling Using MA MATLAB acts as a companion resource to A First Course in Mathematical Modeling with the goal of guiding the reader to a fuller understanding of the modeling process...

  19. Analytic Modeling of Insurgencies

    Science.gov (United States)

    2014-08-01

    Counterinsurgency, Situational Awareness, Civilians, Lanchester 1. Introduction Combat modeling is one of the oldest areas of operations research, dating...Army. The ground-breaking work of Lanchester in 1916 [1] marks the beginning of formal models of conflicts, where mathematical formulas and, later...Warfare model [3], which is a Lanchester - based mathematical model (see more details about this model later on), and McCormick’s Magic Diamond model [4

  20. Computational neurogenetic modeling

    CERN Document Server

    Benuskova, Lubica

    2010-01-01

    Computational Neurogenetic Modeling is a student text, introducing the scope and problems of a new scientific discipline - Computational Neurogenetic Modeling (CNGM). CNGM is concerned with the study and development of dynamic neuronal models for modeling brain functions with respect to genes and dynamic interactions between genes. These include neural network models and their integration with gene network models. This new area brings together knowledge from various scientific disciplines, such as computer and information science, neuroscience and cognitive science, genetics and molecular biol

  1. Environmental Modeling Center

    Data.gov (United States)

    Federal Laboratory Consortium — The Environmental Modeling Center provides the computational tools to perform geostatistical analysis, to model ground water and atmospheric releases for comparison...

  2. Multilevel modeling using R

    CERN Document Server

    Finch, W Holmes; Kelley, Ken

    2014-01-01

    A powerful tool for analyzing nested designs in a variety of fields, multilevel/hierarchical modeling allows researchers to account for data collected at multiple levels. Multilevel Modeling Using R provides you with a helpful guide to conducting multilevel data modeling using the R software environment.After reviewing standard linear models, the authors present the basics of multilevel models and explain how to fit these models using R. They then show how to employ multilevel modeling with longitudinal data and demonstrate the valuable graphical options in R. The book also describes models fo

  3. Cosmological models without singularities

    International Nuclear Information System (INIS)

    Petry, W.

    1981-01-01

    A previously studied theory of gravitation in flat space-time is applied to homogeneous and isotropic cosmological models. There exist two different classes of models without singularities: (i) ever-expanding models, (ii) oscillating models. The first class contains models with hot big bang. For these models there exist at the beginning of the universe-in contrast to Einstein's theory-very high but finite densities of matter and radiation with a big bang of very short duration. After short time these models pass into the homogeneous and isotropic models of Einstein's theory with spatial curvature equal to zero and cosmological constant ALPHA >= O. (author)

  4. TRACKING CLIMATE MODELS

    Data.gov (United States)

    National Aeronautics and Space Administration — CLAIRE MONTELEONI*, GAVIN SCHMIDT, AND SHAILESH SAROHA* Climate models are complex mathematical models designed by meteorologists, geophysicists, and climate...

  5. ROCK PROPERTIES MODEL ANALYSIS MODEL REPORT

    International Nuclear Information System (INIS)

    Clinton Lum

    2002-01-01

    The purpose of this Analysis and Model Report (AMR) is to document Rock Properties Model (RPM) 3.1 with regard to input data, model methods, assumptions, uncertainties and limitations of model results, and qualification status of the model. The report also documents the differences between the current and previous versions and validation of the model. The rock properties models are intended principally for use as input to numerical physical-process modeling, such as of ground-water flow and/or radionuclide transport. The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. This work was conducted in accordance with the following planning documents: WA-0344, ''3-D Rock Properties Modeling for FY 1998'' (SNL 1997, WA-0358), ''3-D Rock Properties Modeling for FY 1999'' (SNL 1999), and the technical development plan, Rock Properties Model Version 3.1, (CRWMS MandO 1999c). The Interim Change Notice (ICNs), ICN 02 and ICN 03, of this AMR were prepared as part of activities being conducted under the Technical Work Plan, TWP-NBS-GS-000003, ''Technical Work Plan for the Integrated Site Model, Process Model Report, Revision 01'' (CRWMS MandO 2000b). The purpose of ICN 03 is to record changes in data input status due to data qualification and verification activities. These work plans describe the scope, objectives, tasks, methodology, and implementing procedures for model construction. The constraints, caveats, and limitations associated with this model are discussed in the appropriate text sections that follow. The work scope for this activity consists of the following: (1) Conversion of the input data (laboratory measured porosity data, x-ray diffraction mineralogy, petrophysical calculations of bound water, and petrophysical calculations of porosity) for each borehole into stratigraphic coordinates; (2) Re-sampling and merging of data sets; (3) Development of geostatistical simulations of porosity; (4

  6. Integrated Site Model Process Model Report

    International Nuclear Information System (INIS)

    Booth, T.

    2000-01-01

    The Integrated Site Model (ISM) provides a framework for discussing the geologic features and properties of Yucca Mountain, which is being evaluated as a potential site for a geologic repository for the disposal of nuclear waste. The ISM is important to the evaluation of the site because it provides 3-D portrayals of site geologic, rock property, and mineralogic characteristics and their spatial variabilities. The ISM is not a single discrete model; rather, it is a set of static representations that provide three-dimensional (3-D), computer representations of site geology, selected hydrologic and rock properties, and mineralogic-characteristics data. These representations are manifested in three separate model components of the ISM: the Geologic Framework Model (GFM), the Rock Properties Model (RPM), and the Mineralogic Model (MM). The GFM provides a representation of the 3-D stratigraphy and geologic structure. Based on the framework provided by the GFM, the RPM and MM provide spatial simulations of the rock and hydrologic properties, and mineralogy, respectively. Functional summaries of the component models and their respective output are provided in Section 1.4. Each of the component models of the ISM considers different specific aspects of the site geologic setting. Each model was developed using unique methodologies and inputs, and the determination of the modeled units for each of the components is dependent on the requirements of that component. Therefore, while the ISM represents the integration of the rock properties and mineralogy into a geologic framework, the discussion of ISM construction and results is most appropriately presented in terms of the three separate components. This Process Model Report (PMR) summarizes the individual component models of the ISM (the GFM, RPM, and MM) and describes how the three components are constructed and combined to form the ISM

  7. ECONOMIC MODELING STOCKS CONTROL SYSTEM: SIMULATION MODEL

    OpenAIRE

    Климак, М.С.; Войтко, С.В.

    2016-01-01

    Considered theoretical and applied aspects of the development of simulation models to predictthe optimal development and production systems that create tangible products andservices. It isproved that theprocessof inventory control needs of economicandmathematical modeling in viewof thecomplexity of theoretical studies. A simulation model of stocks control that allows make managementdecisions with production logistics

  8. Modelling bankruptcy prediction models in Slovak companies

    Directory of Open Access Journals (Sweden)

    Kovacova Maria

    2017-01-01

    Full Text Available An intensive research from academics and practitioners has been provided regarding models for bankruptcy prediction and credit risk management. In spite of numerous researches focusing on forecasting bankruptcy using traditional statistics techniques (e.g. discriminant analysis and logistic regression and early artificial intelligence models (e.g. artificial neural networks, there is a trend for transition to machine learning models (support vector machines, bagging, boosting, and random forest to predict bankruptcy one year prior to the event. Comparing the performance of this with unconventional approach with results obtained by discriminant analysis, logistic regression, and neural networks application, it has been found that bagging, boosting, and random forest models outperform the others techniques, and that all prediction accuracy in the testing sample improves when the additional variables are included. On the other side the prediction accuracy of old and well known bankruptcy prediction models is quiet high. Therefore, we aim to analyse these in some way old models on the dataset of Slovak companies to validate their prediction ability in specific conditions. Furthermore, these models will be modelled according to new trends by calculating the influence of elimination of selected variables on the overall prediction ability of these models.

  9. Better models are more effectively connected models

    Science.gov (United States)

    Nunes, João Pedro; Bielders, Charles; Darboux, Frederic; Fiener, Peter; Finger, David; Turnbull-Lloyd, Laura; Wainwright, John

    2016-04-01

    The concept of hydrologic and geomorphologic connectivity describes the processes and pathways which link sources (e.g. rainfall, snow and ice melt, springs, eroded areas and barren lands) to accumulation areas (e.g. foot slopes, streams, aquifers, reservoirs), and the spatial variations thereof. There are many examples of hydrological and sediment connectivity on a watershed scale; in consequence, a process-based understanding of connectivity is crucial to help managers understand their systems and adopt adequate measures for flood prevention, pollution mitigation and soil protection, among others. Modelling is often used as a tool to understand and predict fluxes within a catchment by complementing observations with model results. Catchment models should therefore be able to reproduce the linkages, and thus the connectivity of water and sediment fluxes within the systems under simulation. In modelling, a high level of spatial and temporal detail is desirable to ensure taking into account a maximum number of components, which then enables connectivity to emerge from the simulated structures and functions. However, computational constraints and, in many cases, lack of data prevent the representation of all relevant processes and spatial/temporal variability in most models. In most cases, therefore, the level of detail selected for modelling is too coarse to represent the system in a way in which connectivity can emerge; a problem which can be circumvented by representing fine-scale structures and processes within coarser scale models using a variety of approaches. This poster focuses on the results of ongoing discussions on modelling connectivity held during several workshops within COST Action Connecteur. It assesses the current state of the art of incorporating the concept of connectivity in hydrological and sediment models, as well as the attitudes of modellers towards this issue. The discussion will focus on the different approaches through which connectivity

  10. Generalized latent variable modeling multilevel, longitudinal, and structural equation models

    CERN Document Server

    Skrondal, Anders; Rabe-Hesketh, Sophia

    2004-01-01

    This book unifies and extends latent variable models, including multilevel or generalized linear mixed models, longitudinal or panel models, item response or factor models, latent class or finite mixture models, and structural equation models.

  11. Biosphere Model Report

    Energy Technology Data Exchange (ETDEWEB)

    D. W. Wu

    2003-07-16

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), the TSPA-LA. The ERMYN model provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs), the reference biosphere, the human receptor, and assumptions (Section 6.2 and Section 6.3); (3) Building a mathematical model using the biosphere conceptual model and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN model compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN model by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); and (8) Validating the ERMYN model by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7).

  12. Biosphere Model Report

    Energy Technology Data Exchange (ETDEWEB)

    M. A. Wasiolek

    2003-10-27

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), the TSPA-LA. The ERMYN model provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs), the reference biosphere, the human receptor, and assumptions (Section 6.2 and Section 6.3); (3) Building a mathematical model using the biosphere conceptual model and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN model compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN model by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); and (8) Validating the ERMYN model by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7).

  13. Biosphere Model Report

    International Nuclear Information System (INIS)

    D. W. Wu

    2003-01-01

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), the TSPA-LA. The ERMYN model provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs), the reference biosphere, the human receptor, and assumptions (Section 6.2 and Section 6.3); (3) Building a mathematical model using the biosphere conceptual model and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN model compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN model by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); and (8) Validating the ERMYN model by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7)

  14. AIDS Epidemiological models

    Science.gov (United States)

    Rahmani, Fouad Lazhar

    2010-11-01

    The aim of this paper is to present mathematical modelling of the spread of infection in the context of the transmission of the human immunodeficiency virus (HIV) and the acquired immune deficiency syndrome (AIDS). These models are based in part on the models suggested in the field of th AIDS mathematical modelling as reported by ISHAM [6].

  15. A Model for Conversation

    DEFF Research Database (Denmark)

    Ayres, Phil

    2012-01-01

    This essay discusses models. It examines what models are, the roles models perform and suggests various intentions that underlie their construction and use. It discusses how models act as a conversational partner, and how they support various forms of conversation within the conversational activity...

  16. HRM: HII Region Models

    Science.gov (United States)

    Wenger, Trey V.; Kepley, Amanda K.; Balser, Dana S.

    2017-07-01

    HII Region Models fits HII region models to observed radio recombination line and radio continuum data. The algorithm includes the calculations of departure coefficients to correct for non-LTE effects. HII Region Models has been used to model star formation in the nucleus of IC 342.

  17. Lumped-parameter models

    Energy Technology Data Exchange (ETDEWEB)

    Ibsen, Lars Bo; Liingaard, M.

    2006-12-15

    A lumped-parameter model represents the frequency dependent soil-structure interaction of a massless foundation placed on or embedded into an unbounded soil domain. In this technical report the steps of establishing a lumped-parameter model are presented. Following sections are included in this report: Static and dynamic formulation, Simple lumped-parameter models and Advanced lumped-parameter models. (au)

  18. The Moody Mask Model

    DEFF Research Database (Denmark)

    Larsen, Bjarke Alexander; Andkjær, Kasper Ingdahl; Schoenau-Fog, Henrik

    2015-01-01

    This paper proposes a new relation model, called "The Moody Mask model", for Interactive Digital Storytelling (IDS), based on Franceso Osborne's "Mask Model" from 2011. This, mixed with some elements from Chris Crawford's Personality Models, is a system designed for dynamic interaction between ch...

  19. Efficient polarimetric BRDF model.

    Science.gov (United States)

    Renhorn, Ingmar G E; Hallberg, Tomas; Boreman, Glenn D

    2015-11-30

    The purpose of the present manuscript is to present a polarimetric bidirectional reflectance distribution function (BRDF) model suitable for hyperspectral and polarimetric signature modelling. The model is based on a further development of a previously published four-parameter model that has been generalized in order to account for different types of surface structures (generalized Gaussian distribution). A generalization of the Lambertian diffuse model is presented. The pBRDF-functions are normalized using numerical integration. Using directional-hemispherical reflectance (DHR) measurements, three of the four basic parameters can be determined for any wavelength. This simplifies considerably the development of multispectral polarimetric BRDF applications. The scattering parameter has to be determined from at least one BRDF measurement. The model deals with linear polarized radiation; and in similarity with e.g. the facet model depolarization is not included. The model is very general and can inherently model extreme surfaces such as mirrors and Lambertian surfaces. The complex mixture of sources is described by the sum of two basic models, a generalized Gaussian/Fresnel model and a generalized Lambertian model. Although the physics inspired model has some ad hoc features, the predictive power of the model is impressive over a wide range of angles and scattering magnitudes. The model has been applied successfully to painted surfaces, both dull and glossy and also on metallic bead blasted surfaces. The simple and efficient model should be attractive for polarimetric simulations and polarimetric remote sensing.

  20. Validation of HEDR models

    International Nuclear Information System (INIS)

    Napier, B.A.; Simpson, J.C.; Eslinger, P.W.; Ramsdell, J.V. Jr.; Thiede, M.E.; Walters, W.H.

    1994-05-01

    The Hanford Environmental Dose Reconstruction (HEDR) Project has developed a set of computer models for estimating the possible radiation doses that individuals may have received from past Hanford Site operations. This document describes the validation of these models. In the HEDR Project, the model validation exercise consisted of comparing computational model estimates with limited historical field measurements and experimental measurements that are independent of those used to develop the models. The results of any one test do not mean that a model is valid. Rather, the collection of tests together provide a level of confidence that the HEDR models are valid

  1. Composite hadron models

    International Nuclear Information System (INIS)

    Ogava, S.; Savada, S.; Nakagava, M.

    1983-01-01

    Composite models of hadrons are considered. The main attention is paid to the Sakata, S model. In the framework of the model it is presupposed that proton, neutron and Λ particle are the fundamental particles. Theoretical studies of unknown fundamental constituents of a substance have led to the creation of the quark model. In the framework of the quark model using the theory of SU(6)-symmetry the classification of mesons and baryons is considered. Using the quark model relations between hadron masses, their spins and electromagnetic properties are explained. The problem of three-colour model with many flavours is briefly presented

  2. Modeller af komplicerede systemer

    DEFF Research Database (Denmark)

    Mortensen, J.

    emphasizes their use in relation to technical systems. All the presented models, with the exception of the types presented in chapter 2, are non-theoretical non-formal conceptual network models. Two new model types are presented: 1) The System-Environment model, which describes the environments interaction...... with conceptual modeling in relation to process control. It´s purpose is to present classify and exemplify the use of a set of qualitative model types. Such model types are useful in the early phase of modeling, where no structured methods are at hand. Although the models are general in character, this thesis......This thesis, "Modeller af komplicerede systemer", represents part of the requirements for the Danish Ph.D.degree. Assisting professor John Nørgaard-Nielsen, M.Sc.E.E.Ph.D. has been principal supervisor and professor Morten Lind, M.Sc.E.E.Ph.D. has been assisting supervisor. The thesis is concerned...

  3. Equivalent Dynamic Models.

    Science.gov (United States)

    Molenaar, Peter C M

    2017-01-01

    Equivalences of two classes of dynamic models for weakly stationary multivariate time series are discussed: dynamic factor models and autoregressive models. It is shown that exploratory dynamic factor models can be rotated, yielding an infinite set of equivalent solutions for any observed series. It also is shown that dynamic factor models with lagged factor loadings are not equivalent to the currently popular state-space models, and that restriction of attention to the latter type of models may yield invalid results. The known equivalent vector autoregressive model types, standard and structural, are given a new interpretation in which they are conceived of as the extremes of an innovating type of hybrid vector autoregressive models. It is shown that consideration of hybrid models solves many problems, in particular with Granger causality testing.

  4. The Hospitable Meal Model

    DEFF Research Database (Denmark)

    Justesen, Lise; Overgaard, Svend Skafte

    2017-01-01

    This article presents an analytical model that aims to conceptualize how meal experiences are framed when taking into account a dynamic understanding of hospitality: the meal model is named The Hospitable Meal Model. The idea behind The Hospitable Meal Model is to present a conceptual model...... that can serve as a frame for developing hospitable meal competencies among professionals working within the area of institutional foodservices as well as a conceptual model for analysing meal experiences. The Hospitable Meal Model transcends and transforms existing meal models by presenting a more open......-ended approach towards meal experiences. The underlying purpose of The Hospitable Meal Model is to provide the basis for creating value for the individuals involved in institutional meal services. The Hospitable Meal Model was developed on the basis of an empirical study on hospital meal experiences explored...

  5. Applied stochastic modelling

    CERN Document Server

    Morgan, Byron JT; Tanner, Martin Abba; Carlin, Bradley P

    2008-01-01

    Introduction and Examples Introduction Examples of data sets Basic Model Fitting Introduction Maximum-likelihood estimation for a geometric model Maximum-likelihood for the beta-geometric model Modelling polyspermy Which model? What is a model for? Mechanistic models Function Optimisation Introduction MATLAB: graphs and finite differences Deterministic search methods Stochastic search methods Accuracy and a hybrid approach Basic Likelihood ToolsIntroduction Estimating standard errors and correlations Looking at surfaces: profile log-likelihoods Confidence regions from profiles Hypothesis testing in model selectionScore and Wald tests Classical goodness of fit Model selection biasGeneral Principles Introduction Parameterisation Parameter redundancy Boundary estimates Regression and influence The EM algorithm Alternative methods of model fitting Non-regular problemsSimulation Techniques Introduction Simulating random variables Integral estimation Verification Monte Carlo inference Estimating sampling distributi...

  6. Calibrated Properties Model

    International Nuclear Information System (INIS)

    Ahlers, C.F.; Liu, H.H.

    2001-01-01

    The purpose of this Analysis/Model Report (AMR) is to document the Calibrated Properties Model that provides calibrated parameter sets for unsaturated zone (UZ) flow and transport process models for the Yucca Mountain Site Characterization Project (YMP). This work was performed in accordance with the AMR Development Plan for U0035 Calibrated Properties Model REV00 (CRWMS M and O 1999c). These calibrated property sets include matrix and fracture parameters for the UZ Flow and Transport Model (UZ Model), drift seepage models, drift-scale and mountain-scale coupled-processes models, and Total System Performance Assessment (TSPA) models as well as Performance Assessment (PA) and other participating national laboratories and government agencies. These process models provide the necessary framework to test conceptual hypotheses of flow and transport at different scales and predict flow and transport behavior under a variety of climatic and thermal-loading conditions

  7. Calibrated Properties Model

    International Nuclear Information System (INIS)

    Ahlers, C.; Liu, H.

    2000-01-01

    The purpose of this Analysis/Model Report (AMR) is to document the Calibrated Properties Model that provides calibrated parameter sets for unsaturated zone (UZ) flow and transport process models for the Yucca Mountain Site Characterization Project (YMP). This work was performed in accordance with the ''AMR Development Plan for U0035 Calibrated Properties Model REV00. These calibrated property sets include matrix and fracture parameters for the UZ Flow and Transport Model (UZ Model), drift seepage models, drift-scale and mountain-scale coupled-processes models, and Total System Performance Assessment (TSPA) models as well as Performance Assessment (PA) and other participating national laboratories and government agencies. These process models provide the necessary framework to test conceptual hypotheses of flow and transport at different scales and predict flow and transport behavior under a variety of climatic and thermal-loading conditions

  8. Business Models and Business Model Innovation

    DEFF Research Database (Denmark)

    Foss, Nicolai J.; Saebi, Tina

    2018-01-01

    While research on business models and business model innovation continue to exhibit growth, the field is still, even after more than two decades of research, characterized by a striking lack of cumulative theorizing and an opportunistic borrowing of more or less related ideas from neighbouring...

  9. Wake modelling combining mesoscale and microscale models

    DEFF Research Database (Denmark)

    Badger, Jake; Volker, Patrick; Prospathospoulos, J.

    2013-01-01

    In this paper the basis for introducing thrust information from microscale wake models into mesocale model wake parameterizations will be described. A classification system for the different types of mesoscale wake parameterizations is suggested and outlined. Four different mesoscale wake paramet...

  10. Introduction to Adjoint Models

    Science.gov (United States)

    Errico, Ronald M.

    2015-01-01

    In this lecture, some fundamentals of adjoint models will be described. This includes a basic derivation of tangent linear and corresponding adjoint models from a parent nonlinear model, the interpretation of adjoint-derived sensitivity fields, a description of methods of automatic differentiation, and the use of adjoint models to solve various optimization problems, including singular vectors. Concluding remarks will attempt to correct common misconceptions about adjoint models and their utilization.

  11. Business Model Visualization

    OpenAIRE

    Zagorsek, Branislav

    2013-01-01

    Business model describes the company’s most important activities, proposed value, and the compensation for the value. Business model visualization enables to simply and systematically capture and describe the most important components of the business model while the standardization of the concept allows the comparison between companies. There are several possibilities how to visualize the model. The aim of this paper is to describe the options for business model visualization and business mod...

  12. Latent classification models

    DEFF Research Database (Denmark)

    Langseth, Helge; Nielsen, Thomas Dyhre

    2005-01-01

    parametric family ofdistributions.  In this paper we propose a new set of models forclassification in continuous domains, termed latent classificationmodels. The latent classification model can roughly be seen ascombining the \\NB model with a mixture of factor analyzers,thereby relaxing the assumptions...... classification model, and wedemonstrate empirically that the accuracy of the proposed model issignificantly higher than the accuracy of other probabilisticclassifiers....

  13. Geochemistry Model Validation Report: External Accumulation Model

    International Nuclear Information System (INIS)

    Zarrabi, K.

    2001-01-01

    The purpose of this Analysis and Modeling Report (AMR) is to validate the External Accumulation Model that predicts accumulation of fissile materials in fractures and lithophysae in the rock beneath a degrading waste package (WP) in the potential monitored geologic repository at Yucca Mountain. (Lithophysae are voids in the rock having concentric shells of finely crystalline alkali feldspar, quartz, and other materials that were formed due to entrapped gas that later escaped, DOE 1998, p. A-25.) The intended use of this model is to estimate the quantities of external accumulation of fissile material for use in external criticality risk assessments for different types of degrading WPs: U.S. Department of Energy (DOE) Spent Nuclear Fuel (SNF) codisposed with High Level Waste (HLW) glass, commercial SNF, and Immobilized Plutonium Ceramic (Pu-ceramic) codisposed with HLW glass. The scope of the model validation is to (1) describe the model and the parameters used to develop the model, (2) provide rationale for selection of the parameters by comparisons with measured values, and (3) demonstrate that the parameters chosen are the most conservative selection for external criticality risk calculations. To demonstrate the applicability of the model, a Pu-ceramic WP is used as an example. The model begins with a source term from separately documented EQ6 calculations; where the source term is defined as the composition versus time of the water flowing out of a breached waste package (WP). Next, PHREEQC, is used to simulate the transport and interaction of the source term with the resident water and fractured tuff below the repository. In these simulations the primary mechanism for accumulation is mixing of the high pH, actinide-laden source term with resident water; thus lowering the pH values sufficiently for fissile minerals to become insoluble and precipitate. In the final section of the model, the outputs from PHREEQC, are processed to produce mass of accumulation

  14. Pavement Aging Model by Response Surface Modeling

    Directory of Open Access Journals (Sweden)

    Manzano-Ramírez A.

    2011-10-01

    Full Text Available In this work, surface course aging was modeled by Response Surface Methodology (RSM. The Marshall specimens were placed in a conventional oven for time and temperature conditions established on the basis of the environment factors of the region where the surface course is constructed by AC-20 from the Ing. Antonio M. Amor refinery. Volatilized material (VM, load resistance increment (ΔL and flow resistance increment (ΔF models were developed by the RSM. Cylindrical specimens with real aging were extracted from the surface course pilot to evaluate the error of the models. The VM model was adequate, in contrast (ΔL and (ΔF models were almost adequate with an error of 20 %, that was associated with the other environmental factors, which were not considered at the beginning of the research.

  15. Modelling of an homogeneous equilibrium mixture model

    International Nuclear Information System (INIS)

    Bernard-Champmartin, A.; Poujade, O.; Mathiaud, J.; Mathiaud, J.; Ghidaglia, J.M.

    2014-01-01

    We present here a model for two phase flows which is simpler than the 6-equations models (with two densities, two velocities, two temperatures) but more accurate than the standard mixture models with 4 equations (with two densities, one velocity and one temperature). We are interested in the case when the two-phases have been interacting long enough for the drag force to be small but still not negligible. The so-called Homogeneous Equilibrium Mixture Model (HEM) that we present is dealing with both mixture and relative quantities, allowing in particular to follow both a mixture velocity and a relative velocity. This relative velocity is not tracked by a conservation law but by a closure law (drift relation), whose expression is related to the drag force terms of the two-phase flow. After the derivation of the model, a stability analysis and numerical experiments are presented. (authors)

  16. Model Validation Status Review

    International Nuclear Information System (INIS)

    E.L. Hardin

    2001-01-01

    The primary objective for the Model Validation Status Review was to perform a one-time evaluation of model validation associated with the analysis/model reports (AMRs) containing model input to total-system performance assessment (TSPA) for the Yucca Mountain site recommendation (SR). This review was performed in response to Corrective Action Request BSC-01-C-01 (Clark 2001, Krisha 2001) pursuant to Quality Assurance review findings of an adverse trend in model validation deficiency. The review findings in this report provide the following information which defines the extent of model validation deficiency and the corrective action needed: (1) AMRs that contain or support models are identified, and conversely, for each model the supporting documentation is identified. (2) The use for each model is determined based on whether the output is used directly for TSPA-SR, or for screening (exclusion) of features, events, and processes (FEPs), and the nature of the model output. (3) Two approaches are used to evaluate the extent to which the validation for each model is compliant with AP-3.10Q (Analyses and Models). The approaches differ in regard to whether model validation is achieved within individual AMRs as originally intended, or whether model validation could be readily achieved by incorporating information from other sources. (4) Recommendations are presented for changes to the AMRs, and additional model development activities or data collection, that will remedy model validation review findings, in support of licensing activities. The Model Validation Status Review emphasized those AMRs that support TSPA-SR (CRWMS M and O 2000bl and 2000bm). A series of workshops and teleconferences was held to discuss and integrate the review findings. The review encompassed 125 AMRs (Table 1) plus certain other supporting documents and data needed to assess model validity. The AMRs were grouped in 21 model areas representing the modeling of processes affecting the natural and

  17. Modeling for Battery Prognostics

    Science.gov (United States)

    Kulkarni, Chetan S.; Goebel, Kai; Khasin, Michael; Hogge, Edward; Quach, Patrick

    2017-01-01

    For any battery-powered vehicles (be it unmanned aerial vehicles, small passenger aircraft, or assets in exoplanetary operations) to operate at maximum efficiency and reliability, it is critical to monitor battery health as well performance and to predict end of discharge (EOD) and end of useful life (EOL). To fulfil these needs, it is important to capture the battery's inherent characteristics as well as operational knowledge in the form of models that can be used by monitoring, diagnostic, and prognostic algorithms. Several battery modeling methodologies have been developed in last few years as the understanding of underlying electrochemical mechanics has been advancing. The models can generally be classified as empirical models, electrochemical engineering models, multi-physics models, and molecular/atomist. Empirical models are based on fitting certain functions to past experimental data, without making use of any physicochemical principles. Electrical circuit equivalent models are an example of such empirical models. Electrochemical engineering models are typically continuum models that include electrochemical kinetics and transport phenomena. Each model has its advantages and disadvantages. The former type of model has the advantage of being computationally efficient, but has limited accuracy and robustness, due to the approximations used in developed model, and as a result of such approximations, cannot represent aging well. The latter type of model has the advantage of being very accurate, but is often computationally inefficient, having to solve complex sets of partial differential equations, and thus not suited well for online prognostic applications. In addition both multi-physics and atomist models are computationally expensive hence are even less suited to online application An electrochemistry-based model of Li-ion batteries has been developed, that captures crucial electrochemical processes, captures effects of aging, is computationally efficient

  18. Product and Process Modelling

    DEFF Research Database (Denmark)

    Cameron, Ian T.; Gani, Rafiqul

    . These approaches are put into the context of life cycle modelling, where multiscale and multiform modelling is increasingly prevalent in the 21st century. The book commences with a discussion of modern product and process modelling theory and practice followed by a series of case studies drawn from a variety......This book covers the area of product and process modelling via a case study approach. It addresses a wide range of modelling applications with emphasis on modelling methodology and the subsequent in-depth analysis of mathematical models to gain insight via structural aspects of the models...... to biotechnology applications, food, polymer and human health application areas. The book highlights to important nature of modern product and process modelling in the decision making processes across the life cycle. As such it provides an important resource for students, researchers and industrial practitioners....

  19. Dimension of linear models

    DEFF Research Database (Denmark)

    Høskuldsson, Agnar

    1996-01-01

    Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four of these cri......Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....

  20. Model Validation Status Review

    Energy Technology Data Exchange (ETDEWEB)

    E.L. Hardin

    2001-11-28

    The primary objective for the Model Validation Status Review was to perform a one-time evaluation of model validation associated with the analysis/model reports (AMRs) containing model input to total-system performance assessment (TSPA) for the Yucca Mountain site recommendation (SR). This review was performed in response to Corrective Action Request BSC-01-C-01 (Clark 2001, Krisha 2001) pursuant to Quality Assurance review findings of an adverse trend in model validation deficiency. The review findings in this report provide the following information which defines the extent of model validation deficiency and the corrective action needed: (1) AMRs that contain or support models are identified, and conversely, for each model the supporting documentation is identified. (2) The use for each model is determined based on whether the output is used directly for TSPA-SR, or for screening (exclusion) of features, events, and processes (FEPs), and the nature of the model output. (3) Two approaches are used to evaluate the extent to which the validation for each model is compliant with AP-3.10Q (Analyses and Models). The approaches differ in regard to whether model validation is achieved within individual AMRs as originally intended, or whether model validation could be readily achieved by incorporating information from other sources. (4) Recommendations are presented for changes to the AMRs, and additional model development activities or data collection, that will remedy model validation review findings, in support of licensing activities. The Model Validation Status Review emphasized those AMRs that support TSPA-SR (CRWMS M&O 2000bl and 2000bm). A series of workshops and teleconferences was held to discuss and integrate the review findings. The review encompassed 125 AMRs (Table 1) plus certain other supporting documents and data needed to assess model validity. The AMRs were grouped in 21 model areas representing the modeling of processes affecting the natural and

  1. Modeling volatility using state space models.

    Science.gov (United States)

    Timmer, J; Weigend, A S

    1997-08-01

    In time series problems, noise can be divided into two categories: dynamic noise which drives the process, and observational noise which is added in the measurement process, but does not influence future values of the system. In this framework, we show that empirical volatilities (the squared relative returns of prices) exhibit a significant amount of observational noise. To model and predict their time evolution adequately, we estimate state space models that explicitly include observational noise. We obtain relaxation times for shocks in the logarithm of volatility ranging from three weeks (for foreign exchange) to three to five months (for stock indices). In most cases, a two-dimensional hidden state is required to yield residuals that are consistent with white noise. We compare these results with ordinary autoregressive models (without a hidden state) and find that autoregressive models underestimate the relaxation times by about two orders of magnitude since they do not distinguish between observational and dynamic noise. This new interpretation of the dynamics of volatility in terms of relaxators in a state space model carries over to stochastic volatility models and to GARCH models, and is useful for several problems in finance, including risk management and the pricing of derivative securities. Data sets used: Olsen & Associates high frequency DEM/USD foreign exchange rates (8 years). Nikkei 225 index (40 years). Dow Jones Industrial Average (25 years).

  2. Discrete Boltzmann Method with Maxwell-Type Boundary Condition for Slip Flow

    Science.gov (United States)

    Zhang, Yu-Dong; Xu, Ai-Guo; Zhang, Guang-Cai; Chen, Zhi-Hua

    2018-01-01

    The rarefied effect of gas flow in microchannel is significant and cannot be well described by traditional hydrodynamic models. It has been known that discrete Boltzmann model (DBM) has the potential to investigate flows in a relatively wider range of Knudsen number because of its intrinsic kinetic nature inherited from Boltzmann equation. It is crucial to have a proper kinetic boundary condition for DBM to capture the velocity slip and the flow characteristics in the Knudsen layer. In this paper, we present a DBM combined with Maxwell-type boundary condition model for slip flow. The tangential momentum accommodation coefficient is introduced to implement a gas-surface interaction model. Both the velocity slip and the Knudsen layer under various Knudsen numbers and accommodation coefficients can be well described. Two kinds of slip flows, including Couette flow and Poiseuille flow, are simulated to verify the model. To dynamically compare results from different models, the relation between the definition of Knudsen number in hard sphere model and that in BGK model is clarified. Support of National Natural Science Foundation of China under Grant Nos. 11475028, 11772064, and 11502117 Science Challenge Project under Grant Nos. JCKY2016212A501 and TZ2016002

  3. Empirical Model Building Data, Models, and Reality

    CERN Document Server

    Thompson, James R

    2011-01-01

    Praise for the First Edition "This...novel and highly stimulating book, which emphasizes solving real problems...should be widely read. It will have a positive and lasting effect on the teaching of modeling and statistics in general." - Short Book Reviews This new edition features developments and real-world examples that showcase essential empirical modeling techniques Successful empirical model building is founded on the relationship between data and approximate representations of the real systems that generated that data. As a result, it is essential for researchers who construct these m

  4. Modeling Guru: Knowledge Base for NASA Modelers

    Science.gov (United States)

    Seablom, M. S.; Wojcik, G. S.; van Aartsen, B. H.

    2009-05-01

    Modeling Guru is an on-line knowledge-sharing resource for anyone involved with or interested in NASA's scientific models or High End Computing (HEC) systems. Developed and maintained by the NASA's Software Integration and Visualization Office (SIVO) and the NASA Center for Computational Sciences (NCCS), Modeling Guru's combined forums and knowledge base for research and collaboration is becoming a repository for the accumulated expertise of NASA's scientific modeling and HEC communities. All NASA modelers and associates are encouraged to participate and provide knowledge about the models and systems so that other users may benefit from their experience. Modeling Guru is divided into a hierarchy of communities, each with its own set forums and knowledge base documents. Current modeling communities include those for space science, land and atmospheric dynamics, atmospheric chemistry, and oceanography. In addition, there are communities focused on NCCS systems, HEC tools and libraries, and programming and scripting languages. Anyone may view most of the content on Modeling Guru (available at http://modelingguru.nasa.gov/), but you must log in to post messages and subscribe to community postings. The site offers a full range of "Web 2.0" features, including discussion forums, "wiki" document generation, document uploading, RSS feeds, search tools, blogs, email notification, and "breadcrumb" links. A discussion (a.k.a. forum "thread") is used to post comments, solicit feedback, or ask questions. If marked as a question, SIVO will monitor the thread, and normally respond within a day. Discussions can include embedded images, tables, and formatting through the use of the Rich Text Editor. Also, the user can add "Tags" to their thread to facilitate later searches. The "knowledge base" is comprised of documents that are used to capture and share expertise with others. The default "wiki" document lets users edit within the browser so others can easily collaborate on the

  5. Models for Dynamic Applications

    DEFF Research Database (Denmark)

    Sales-Cruz, Mauricio; Morales Rodriguez, Ricardo; Heitzig, Martina

    2011-01-01

    This chapter covers aspects of the dynamic modelling and simulation of several complex operations that include a controlled blending tank, a direct methanol fuel cell that incorporates a multiscale model, a fluidised bed reactor, a standard chemical reactor and finally a polymerisation reactor...... be applied to formulate, analyse and solve these dynamic problems and how in the case of the fuel cell problem the model consists of coupledmeso and micro scale models. It is shown how data flows are handled between the models and how the solution is obtained within the modelling environment....

  6. Holographic twin Higgs model.

    Science.gov (United States)

    Geller, Michael; Telem, Ofri

    2015-05-15

    We present the first realization of a "twin Higgs" model as a holographic composite Higgs model. Uniquely among composite Higgs models, the Higgs potential is protected by a new standard model (SM) singlet elementary "mirror" sector at the sigma model scale f and not by the composite states at m_{KK}, naturally allowing for m_{KK} beyond the LHC reach. As a result, naturalness in our model cannot be constrained by the LHC, but may be probed by precision Higgs measurements at future lepton colliders, and by direct searches for Kaluza-Klein excitations at a 100 TeV collider.

  7. Models of light nuclei

    International Nuclear Information System (INIS)

    Harvey, M.; Khanna, F.C.

    1975-01-01

    The general problem of what constitutes a physical model and what is known about the free nucleon-nucleon interaction are considered. A time independent formulation of the basic equations is chosen. Construction of the average field in which particles move in a general independent particle model is developed, concentrating on problems of defining the average spherical single particle field for any given nucleus, and methods for construction of effective residual interactions and other physical operators. Deformed shell models and both spherical and deformed harmonic oscillator models are discussed in detail, and connections between spherical and deformed shell models are analyzed. A section on cluster models is included. 11 tables, 21 figures

  8. Holographic Twin Higgs Model

    Science.gov (United States)

    Geller, Michael; Telem, Ofri

    2015-05-01

    We present the first realization of a "twin Higgs" model as a holographic composite Higgs model. Uniquely among composite Higgs models, the Higgs potential is protected by a new standard model (SM) singlet elementary "mirror" sector at the sigma model scale f and not by the composite states at mKK , naturally allowing for mKK beyond the LHC reach. As a result, naturalness in our model cannot be constrained by the LHC, but may be probed by precision Higgs measurements at future lepton colliders, and by direct searches for Kaluza-Klein excitations at a 100 TeV collider.

  9. Five models of capitalism

    Directory of Open Access Journals (Sweden)

    Luiz Carlos Bresser-Pereira

    2012-03-01

    Full Text Available Besides analyzing capitalist societies historically and thinking of them in terms of phases or stages, we may compare different models or varieties of capitalism. In this paper I survey the literature on this subject, and distinguish the classification that has a production or business approach from those that use a mainly political criterion. I identify five forms of capitalism: among the rich countries, the liberal democratic or Anglo-Saxon model, the social or European model, and the endogenous social integration or Japanese model; among developing countries, I distinguish the Asian developmental model from the liberal-dependent model that characterizes most other developing countries, including Brazil.

  10. Wastewater treatment models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2011-01-01

    description of biological phosphorus removal, physicalchemical processes, hydraulics and settling tanks. For attached growth systems, biofilm models have progressed from analytical steady-state models to more complex 2D/3D dynamic numerical models. Plant-wide modeling is set to advance further the practice......The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...

  11. Wastewater Treatment Models

    DEFF Research Database (Denmark)

    Gernaey, Krist; Sin, Gürkan

    2008-01-01

    description of biological phosphorus removal, physical–chemical processes, hydraulics, and settling tanks. For attached growth systems, biofilm models have progressed from analytical steady-state models to more complex 2-D/3-D dynamic numerical models. Plant-wide modeling is set to advance further......The state-of-the-art level reached in modeling wastewater treatment plants (WWTPs) is reported. For suspended growth systems, WWTP models have evolved from simple description of biological removal of organic carbon and nitrogen in aeration tanks (ASM1 in 1987) to more advanced levels including...

  12. Microsoft tabular modeling cookbook

    CERN Document Server

    Braak, Paul te

    2013-01-01

    This book follows a cookbook style with recipes explaining the steps for developing analytic data using Business Intelligence Semantic Models.This book is designed for developers who wish to develop powerful and dynamic models for users as well as those who are responsible for the administration of models in corporate environments. It is also targeted at analysts and users of Excel who wish to advance their knowledge of Excel through the development of tabular models or who wish to analyze data through tabular modeling techniques. We assume no prior knowledge of tabular modeling

  13. Biosphere Model Report

    Energy Technology Data Exchange (ETDEWEB)

    D.W. Wu; A.J. Smith

    2004-11-08

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), TSPA-LA. The ERMYN provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs) (Section 6.2), the reference biosphere (Section 6.1.1), the human receptor (Section 6.1.2), and approximations (Sections 6.3.1.4 and 6.3.2.4); (3) Building a mathematical model using the biosphere conceptual model (Section 6.3) and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); (8) Validating the ERMYN by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7).

  14. Biosphere Model Report

    International Nuclear Information System (INIS)

    D.W. Wu; A.J. Smith

    2004-01-01

    The purpose of this report is to document the biosphere model, the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), which describes radionuclide transport processes in the biosphere and associated human exposure that may arise as the result of radionuclide release from the geologic repository at Yucca Mountain. The biosphere model is one of the process models that support the Yucca Mountain Project (YMP) Total System Performance Assessment (TSPA) for the license application (LA), TSPA-LA. The ERMYN provides the capability of performing human radiation dose assessments. This report documents the biosphere model, which includes: (1) Describing the reference biosphere, human receptor, exposure scenarios, and primary radionuclides for each exposure scenario (Section 6.1); (2) Developing a biosphere conceptual model using site-specific features, events, and processes (FEPs) (Section 6.2), the reference biosphere (Section 6.1.1), the human receptor (Section 6.1.2), and approximations (Sections 6.3.1.4 and 6.3.2.4); (3) Building a mathematical model using the biosphere conceptual model (Section 6.3) and published biosphere models (Sections 6.4 and 6.5); (4) Summarizing input parameters for the mathematical model, including the uncertainty associated with input values (Section 6.6); (5) Identifying improvements in the ERMYN compared with the model used in previous biosphere modeling (Section 6.7); (6) Constructing an ERMYN implementation tool (model) based on the biosphere mathematical model using GoldSim stochastic simulation software (Sections 6.8 and 6.9); (7) Verifying the ERMYN by comparing output from the software with hand calculations to ensure that the GoldSim implementation is correct (Section 6.10); (8) Validating the ERMYN by corroborating it with published biosphere models; comparing conceptual models, mathematical models, and numerical results (Section 7)

  15. Modelling of Innovation Diffusion

    Directory of Open Access Journals (Sweden)

    Arkadiusz Kijek

    2010-01-01

    Full Text Available Since the publication of the Bass model in 1969, research on the modelling of the diffusion of innovation resulted in a vast body of scientific literature consisting of articles, books, and studies of real-world applications of this model. The main objective of the diffusion model is to describe a pattern of spread of innovation among potential adopters in terms of a mathematical function of time. This paper assesses the state-of-the-art in mathematical models of innovation diffusion and procedures for estimating their parameters. Moreover, theoretical issues related to the models presented are supplemented with empirical research. The purpose of the research is to explore the extent to which the diffusion of broadband Internet users in 29 OECD countries can be adequately described by three diffusion models, i.e. the Bass model, logistic model and dynamic model. The results of this research are ambiguous and do not indicate which model best describes the diffusion pattern of broadband Internet users but in terms of the results presented, in most cases the dynamic model is inappropriate for describing the diffusion pattern. Issues related to the further development of innovation diffusion models are discussed and some recommendations are given. (original abstract

  16. Nonlinear Modeling by Assembling Piecewise Linear Models

    Science.gov (United States)

    Yao, Weigang; Liou, Meng-Sing

    2013-01-01

    To preserve nonlinearity of a full order system over a parameters range of interest, we propose a simple modeling approach by assembling a set of piecewise local solutions, including the first-order Taylor series terms expanded about some sampling states. The work by Rewienski and White inspired our use of piecewise linear local solutions. The assembly of these local approximations is accomplished by assigning nonlinear weights, through radial basis functions in this study. The efficacy of the proposed procedure is validated for a two-dimensional airfoil moving at different Mach numbers and pitching motions, under which the flow exhibits prominent nonlinear behaviors. All results confirm that our nonlinear model is accurate and stable for predicting not only aerodynamic forces but also detailed flowfields. Moreover, the model is robustness-accurate for inputs considerably different from the base trajectory in form and magnitude. This modeling preserves nonlinearity of the problems considered in a rather simple and accurate manner.

  17. Integrated Medical Model – Chest Injury Model

    Data.gov (United States)

    National Aeronautics and Space Administration — The Exploration Medical Capability (ExMC) Element of NASA's Human Research Program (HRP) developed the Integrated Medical Model (IMM) to forecast the resources...

  18. Traffic & safety statewide model and GIS modeling.

    Science.gov (United States)

    2012-07-01

    Several steps have been taken over the past two years to advance the Utah Department of Transportation (UDOT) safety initiative. Previous research projects began the development of a hierarchical Bayesian model to analyze crashes on Utah roadways. De...

  19. OPEC model : adjustment or new model

    International Nuclear Information System (INIS)

    Ayoub, A.

    1994-01-01

    Since the early eighties, the international oil industry went through major changes : new financial markets, reintegration, opening of the upstream, liberalization of investments, privatization. This article provides answers to two major questions : what are the reasons for these changes ? ; do these changes announce the replacement of OPEC model by a new model in which state intervention is weaker and national companies more autonomous. This would imply a profound change of political and institutional systems of oil producing countries. (Author)

  20. Solid Waste Projection Model: Model user's guide

    International Nuclear Information System (INIS)

    Stiles, D.L.; Crow, V.L.

    1990-08-01

    The Solid Waste Projection Model (SWPM) system is an analytical tool developed by Pacific Northwest Laboratory (PNL) for Westinghouse Hanford company (WHC) specifically to address solid waste management issues at the Hanford Central Waste Complex (HCWC). This document, one of six documents supporting the SWPM system, contains a description of the system and instructions for preparing to use SWPM and operating Version 1 of the model. 4 figs., 1 tab