Journal ArticleDOI
Continuous Fractional Component Monte Carlo: An Adaptive Biasing Method for Open System Atomistic Simulations
Wei Shi,Edward J. Maginn +1 more
TLDR
A new open system Monte Carlo procedure designed to overcome difficulties with insertion and deletion of molecules is introduced, and is shown to yield correct results for the volumetric properties of the Lennard-Jones fluid and water as well as the phase behavior of the CO2-ethanol binary system.Abstract:
A new open system Monte Carlo procedure designed to overcome difficulties with insertion and deletion of molecules is introduced. The method utilizes gradual insertions and deletions of molecules through the use of a continuous coupling parameter and an adaptive bias potential. The method draws upon concepts from previous open system molecular dynamics and expanded ensemble Monte Carlo techniques and is applied to both the grand canonical and osmotic ensembles. It is shown to yield correct results for the volumetric properties of the Lennard-Jones fluid and water as well as the phase behavior of the CO2-ethanol binary system.read more
Citations
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Journal ArticleDOI
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
TL;DR: RASPA as discussed by the authors is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials, which implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation.
Journal ArticleDOI
Molecular simulation of ionic liquids: current status and future opportunities
TL;DR: This topical review explores some of the history of ionic liquid molecular simulations, and gives examples of the recent use of molecular dynamics and Monte Carlo simulation in understanding the structure of ions, the sorption of small molecules in ionic liquids, the nature of Ionic liquids in the vapor phase and the dynamics of ioni liquids.
Journal ArticleDOI
On the inner workings of Monte Carlo codes
TL;DR: State-of-the-art Monte Carlo techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal–organic frameworks are reviewed.
Journal ArticleDOI
Atomistic simulation of the thermodynamic and transport properties of ionic liquids.
TL;DR: Atomistic simulations have emerged in recent years as an important compliment to experiment for understanding how the properties of ionic liquids are controlled by their underlying chemical structure.
Journal ArticleDOI
Atomistic simulation of the absorption of carbon dioxide and water in the ionic liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N].
Wei Shi,Edward J. Maginn +1 more
TL;DR: The solubility of water and carbon dioxide in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]) is computed using atomistic Monte Carlo simulations using newly developed biasing algorithm to enable complete isotherms to be computed.
References
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Journal ArticleDOI
All-atom empirical potential for molecular modeling and dynamics studies of proteins.
Alexander D. MacKerell,D. Bashford,M. Bellott,Roland L. Dunbrack,Jeffrey D. Evanseck,Martin J. Field,Stefan Fischer,Jiali Gao,H. Guo,S. Ha,Diane Joseph-McCarthy,L. Kuchnir,K. Kuczera,F. T. K. Lau,C. Mattos,Stephen W. Michnick,Thien H. Ngo,D. T. Nguyen,B. Prodhom,W. E. Reiher,Benoît Roux,M. Schlenkrich,Jeremy C. Smith,Roland H. Stote,John E. Straub,Masakatsu Watanabe,J. Wiórkiewicz-Kuczera,D. Yin,Martin Karplus +28 more
TL;DR: The results demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain an adequate backbone representation for peptides and proteins in solution and in crystals.
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Hybrid Monte Carlo
TL;DR: In this article, a hybrid (molecular dynamics/Langevin) algorithm is used to guide a Monte Carlo simulation of lattice field theory, which is especially efficient for quantum chromodynamics which contain fermionic degrees of freedom.
Journal ArticleDOI
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
TL;DR: In this paper, new force fields for carbon dioxide and nitrogen are introduced that quantitatively reproduce the vapor-liquid equilibria (VLE) of the neat systems and their mixtures with alkanes.
Journal ArticleDOI
Multicanonical ensemble: A new approach to simulate first-order phase transitions.
Bernd A. Berg,Thomas Neuhaus +1 more
TL;DR: A numerical simulation of the first-order phase transition in the 2D 10-state Potts model on lattices up to sizes 100 and a high-precision computation of the interfacial free energy per unit area is reported.
Journal ArticleDOI
The Lennard-Jones equation of state revisited
TL;DR: In this paper, a modified Benedict-Webb-Rubin (MBWR) equation of state for the Lennard-Jones (LJ) fluid is presented and compared with the simulation data of this work, and previously published Gibbs ensemble data.
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