Topic
Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: In this article, a theory for nonuniform polymer melts is presented, which combines density functional theory with Monte Carlo methods, treating the ideal gas functional exactly via a single chain simulation and using the weighted density approximation for the excess free energy functional.
Abstract: A theory for nonuniform polymer melts is presented, which combines density functional theory with Monte Carlo methods. The theory treats the ideal gas functional exactly via a single chain simulation and uses the weighted density approximation for the excess free energy functional. The bulk fluid properties required in the theory are obtained from a generalized Flory equation of state. The predictions of the theory are compared to Monte Carlo simulations for the density profiles of semiflexible polymer melts confined between flat plates. Good agreement between theory and simulation is found for 3mers and 20mers and for several densities and molecular stiffnesses.
153 citations
TL;DR: In this article, a Monte Carlo method for the grand canonical ensemble is described and used to study the gas-liquid transition of a 12-6 fluid at a reduced temperature of 1.15.
152 citations
Book•
31 May 2012
TL;DR: A Stochastic Model for the Description of Surface Reaction Systems and Kinetic Monte Carlo Algorithms to Modeling Surface Reactions and Examples is presented.
Abstract: Introduction.- Stochastic Model for the Description of Surface Reaction Systems.- Kinetic Monte Carlo Algorithms.- How to Get Kinetic Parameters.- Modeling Surface Reactions I.- Modeling Surface Reactions II.- Examples.- New Developments.- Glossary.- Index.
151 citations
TL;DR: The method is a technique for determining coexistence properties that utilize transition probabilities of attempted Monte Carlo moves during a grand canonical simulation to determine surface tension of a model system that is applicable over the entire liquid-vapor coexistence region.
Abstract: This Brief Report describes an approach for determining the surface tension of a model system that is applicable over the entire liquid-vapor coexistence region. At the heart of the method is a technique for determining coexistence properties that utilize transition probabilities of attempted Monte Carlo moves during a grand canonical simulation. Finite-size scaling techniques are implemented to determine the infinite system surface tension from a series of finite-size simulations. To demonstrate the method, the surface tension of the Lennard-Jones fluid is determined at temperatures ranging from the triple point to the critical point.
151 citations
TL;DR: A nonlocal Monte Carlo algorithm with particle swaps that greatly accelerates thermalization of soft sphere binary mixtures in the glassy region and finds behavior compatible with a thermodynamic glass transition.
Abstract: We present a nonlocal Monte Carlo algorithm with particle swaps that greatly accelerates thermalization of soft sphere binary mixtures in the glassy region. Our first results show that thermalization of systems of hundreds of particles is achievable, and find behavior compatible with a thermodynamic glass transition.
151 citations