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Dynamic Monte Carlo method

About: Dynamic Monte Carlo method is a research topic. Over the lifetime, 13294 publications have been published within this topic receiving 371256 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

Journal ArticleDOI
TL;DR: The first QMC EOS is calculated at 6000 K for a H-He mixture of a protosolar composition, and the crucial influence of He on the H metallization pressure is shown.
Abstract: Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.

84 citations

Journal ArticleDOI
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

Journal ArticleDOI
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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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202311
202233
20201
20198
201852
2017306