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Thursday, July 16, 2020 | History

4 edition of A Monte Carlo study of boundary condition effects for fluids involving long-range potentials found in the catalog.

A Monte Carlo study of boundary condition effects for fluids involving long-range potentials

Mark Blair

A Monte Carlo study of boundary condition effects for fluids involving long-range potentials

by Mark Blair

  • 185 Want to read
  • 23 Currently reading

Published by National Library of Canada = Bibliothèque nationale du Canada in Ottawa .
Written in English


Edition Notes

SeriesCanadian theses = Thèses canadiennes
The Physical Object
FormatMicroform
Pagination2 microfiches : negative.
ID Numbers
Open LibraryOL14712478M
ISBN 100315741392
OCLC/WorldCa29912196

  Coarse-Grained Modeling and Monte Carlo Simulations. The entropic effects of deplet 26, 32 and crowd 34 were calculated in pure CC, in water containing HSA, and in a mixture of CC and HSA; the same molar concentrations of CC and HSA were used in all cases. The concentration of HSA in the blood serum is ~ mM, or a protein. A Monte Carlo algorithm was developed to predict the most likely orientations of protein G B1, an immunoglobulin G (IgG) antibody-binding domain of protein G, adsorbed onto a hydrophobic surface. At each Monte Carlo step, the protein was rotated and translated as a rigid body. The assumption about rigidity was supported by quartz crystal microbalance with dissipation monitoring experiments.

For long-range potentials, the computer time in kinetic MC simulation with global update, i.e., searching the entire lattice to identify the chosen site, scales approximately as 𝒪(m 3). For example, a fold reduction in the number of sites (q = ) results in reduced computer time by a factor of 10 6. VII performed the study and was responsible for writing the paper. VIII performed the study and was responsible for writing the paper. VIIII performed the study and was responsible for writing the paper. Other Papers, Not Included in the Thesis • Effects of different boundary conditions on the long-range struc-ture of polar liquids.

focus is on Monte-Carlo techniques for the determination of free energies and phase equilibria. Particle insertion techniques are first briefly discussed. The Gibbs ensemble Monte Carlo method is then covered in detail. While the original method is applicable primarily to simple model potentials, recently. The local micro-scale problem in the multiscale modelling of strongly heterogeneous media: Effect of boundary conditions and cell size. J. Comput. Phys., vol. , no. 2, pp. , S. Chen, W. E and C.-W. Shu. The heterogeneous multiscale method based on the discontinuous galerkin method for hyperbolic and parabolic problems.


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A Monte Carlo study of boundary condition effects for fluids involving long-range potentials by Mark Blair Download PDF EPUB FB2

Monte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results.

The underlying concept is to use randomness to solve problems that might be deterministic in principle. They are often used in physical and mathematical problems and are most useful when it is difficult or impossible to use other.

This paper is a systematic investigation of the effects of boundary conditions upon Monte Carlo calculations for dipolar fluids. Results are reported for the minimum image (MI), spherical cut-off.

A new Monte Carlo code has been developed to study the importance of 3-body interactions on the equation of state for dense fluids. A state-of-the-art pair potential has been employed in the calculations and supplemented with a potential derived from Cited by: 1. The sixth edition of this highly successful textbook provides a detailed introduction to Monte Carlo simulation in statistical physics, which deals with the computer simulation of many-body systems in condensed matter physics and related fields of physics and beyond (traffic flows, stock market fluctuations, etc.).

The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for hydrocarbons is extended to primary, secondary, and tertiary alcohols by introducing the following (pseudo-)atoms: common hydroxyl O and H for all alcohols, α-CH3, α-CH2, α-CH, and α-C for methanol, primary, secondary, and tertiary alcohols, respectively.

In the TraPPE-UA force field, the nonbonded Cited by: Phase transitions of hard and soft disks in external periodic potentials: A Monte Carlo study.

(long range. order) U L → 2 / 3 for boundary conditions in a finite system will try to. Ohgaki et al. [] further suggested that the critical temperature of the guest molecule can be considered as a primary index for determining the type of phase diagram a hydrate system would particular, for cases when the critical temperature of the hydrate-forming guest is far below the lower quadruple point temperature (Q 1), as is the case for H 2, N 2, CH 4, (see also Table 1 where a.

We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques.

The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble.

Molecule transfers are facilitated by the use of fractional. The authors would like to thank the Theory of Condensed Matter Group at the University of Cambridge, the Condensed Matter Theory Group at Lancaster University, and the Electronic Structure Theory Group at the Max-Planck Institute for Solid State Research for their support over the years, and the broader QMC community for its vibrancy and for many useful discussions.

boundary condition, and electrostatic interactions were summed using the Ewald method. This classical molecular dynamics and Monte Carlo study used intermolecular potentials that were fit to correlation-corrected periodic Hartree-Fock (PHF) cal-culations for various water-surface orientations; thus near-surface forces were taken into account.

We study a two-dimensional system of dipolar hard disks in the presence of a uniform external electric field by Monte Carlo simulations in a square with periodic boundary conditions.

The study is performed in both the fluid at high temperature and the phase of living polymers at low temperature. We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the () LiH surface using periodic coupled cluster and quantum Monte Carlo theories.

We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. In this study we adopted the reaction ensemble Monte Carlo (RxMC) appro49,50, whose underlying concept is that equilibrium chemical conversion depends solely.

Many physical phenomena can be modeled using Monte Carlo simulation (MCS) because it is a powerful tool to study thermodynamic properties.

MCS can be used to simulate interactions between several particles or bodies in the presence of local or external fields.

The main idea is to create a high number of different random configurations; statistics can be taken according to. The general principles of Monte Carlo and molecular dynamics computer simulation will then be described. A number of specific issues arise when these techniques are applied to the properties of confined fluids: long-range interactions, system size limitations, boundary conditions, choice of thermodynamic ensemble, and statistical sampling.

4 Importance sampling Monte Carlo methods 68 Introduction 68 The simplest case: single spin-flip sampling for the simple Ising model 69 Algorithm 70 Boundary conditions 74 Finite size effects 77 Finite sampling time effects 90 Critical relaxation 98 Other discrete variable models A Monte Carlo study of the effects of four factors on the DOWNLOAD PDF effectiveness of the LZ and ECIZ4 appropriateness indices A Monte Carlo study of the effects of several test score properties on gain score reliability A Monte Carlo study of the influence of reliability on four rules for determining the number of components to retain from a.

A Guide to Monte Carlo Simulations in Statistical PhysicsThis book deals with all aspects of Monte Carlo simulation of complexphysical systems encountered in condensed-matter physics and statisticalmechanics as well as in related ®elds, for example polymer science and latticegauge brie¯y recalling essential background in.

Monte Carlo Simulation in Statistical Physics: An Introduction Kurt Binder, Dieter W. Heermann (auth.) Monte Carlo Simulation in Statistical Physics deals with the computer simulation of many-body systems in condensed-matter physics and related fields of physics, chemistry and beyond, to traffic flows, stock market fluctuations, etc.).

The reaction field method is used in molecular simulations to simulate the effect of long range dipole-dipole interactions for simulations with periodic boundary each molecule there is a 'cavity' or sphere within which the Coulomb interactions are treated explicitly.

Outside of this cavity the medium is assumed to have a uniform dielectric constant. @article{osti_, title = {A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere}, author = {Caillol, Jean-Michel and Trulsson, Martin}, abstractNote = {We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids.

The simulation cell is defined to be the surface of the northern hemisphere of a. Oh K and Zeng X C Formation free energy of clusters in vapor–liquid nucleation: a Monte Carlo simulation study J. Chem. Phys. –6 Crossref Google Scholar [8].Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons 5.

Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids.