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: A simple and easily implemented Monte Carlo algorithm is described which enables configurational-bias sampling of molecules containing branch points and rings with endocyclic and exocyClic atoms and can be used to sample conformational space for molecules of arbitrary complexity in both open and closed statistical mechanical ensembles.
Abstract: A simple and easily implemented Monte Carlo algorithm is described which enables configurational-bias sampling of molecules containing branch points and rings with endocyclic and exocyclic atoms. The method overcomes well-known problems associated with sequential configurational-bias sampling methods. A “reservoir” or “library” of fragments are generated with known probability distributions dependent on stiff intramolecular degrees of freedom. Configurational-bias moves assemble the fragments into whole molecules using the energy associated with the remaining degrees of freedom. The methods for generating the fragments are validated on models of propane, isobutane, neopentane, cyclohexane, and methylcyclohexane. It is shown how the sampling method is implemented in the Gibbs ensemble, and validation studies are performed in which the liquid coexistence curves of propane, isobutane, and 2,2-dimethylhexane are computed and shown to agree with accepted values. The method is general and can be used to sample conformational space for molecules of arbitrary complexity in both open and closed statistical mechanical ensembles.
84 citations
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TL;DR: In this article, a Monte Carlo coarse graining approach was proposed to deduce macroscopic properties of specific polymer melts using a Monte-Carlo coarse grained approach. But this approach was not suitable for the case of Bisphenol A.
Abstract: A new approach to deduce macroscopic properties of specific polymer melts using Monte Carlo coarse graining is proposed. Distribution functions for bond lengths and angles of chemically realistic single chains are used in input. As a first application the Vogel-Fulcher temperature for Bisphenol A polycarbonate is predicted.
84 citations
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84 citations
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TL;DR: In this article, a modified version of the Smart Walking Monte Carlo algorithm, Smart Darting Monte Carlo, which obeys the detailed balance condition, is proposed, which demonstrates the accuracy and promise of the method for deeply quenched systems.
Abstract: The “Smart Walking” Monte Carlo algorithm is examined. In general, due to a bias imposed by the interbasin trial move, the algorithm does not satisfy detailed balance. While it has been shown that it can provide good estimates of equilibrium averages for certain potentials, for other potentials the estimates are poor. A modified version of the algorithm, Smart Darting Monte Carlo, which obeys the detailed balance condition, is proposed. Calculations on a one-dimensional model potential, on a Lennard-Jones cluster and on the alanine dipeptide demonstrate the accuracy and promise of the method for deeply quenched systems.
84 citations
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TL;DR: In this article, a generalization of Wertheim's theory of associated fluids to multicomponent liquid mixtures is presented, for a model binary fluid mixture with site-site coulombic interactions.
Abstract: We present the generalization of Wertheim's theory of associated fluids to multicomponent liquid mixtures. For a model binary fluid mixture with site-site coulombic interactions, the theory yields results in excellent agreement with Monte Carlo simulations. The simulations also provide pair distribution functions.
84 citations