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Title: An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte Carlo Algorithm

Abstract

A novel algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with the solvent particles with hard core potentials. The algorithm uses event-driven molecular dynamics (MD) for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in event-driven algorithms, rather, the momentum and energy exchange in the solvent is determined stochastically using the Direct Simulation Monte Carlo (DSMC) method. The coupling between the solvent and the solute is consistently represented at the particle level, however, unlike full MD simulations of both the solvent and the solute, the spatial structure of the solvent is ignored. The algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard wall subjected to uniform shear. The algorithm closely reproduces full MD simulations with two orders of magnitude greater efficiency. Results do not confirm the existence of periodic (cycling) motion of the polymer chain.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
942049
Report Number(s):
UCRL-JRNL-233235
Journal ID: ISSN 0021-9991; JCTPAH; TRN: US200825%%741
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Journal of Computational Physics
Additional Journal Information:
Journal Volume: 227; Journal Issue: 4; Journal ID: ISSN 0021-9991
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALGORITHMS; CHAINS; EFFICIENCY; ENERGY TRANSFER; POLYMERS; SHEAR; SIMULATION; SOLUTES; SOLVENTS

Citation Formats

Donev, A, Garcia, A L, and Alder, B J. An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte Carlo Algorithm. United States: N. p., 2007. Web.
Donev, A, Garcia, A L, & Alder, B J. An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte Carlo Algorithm. United States.
Donev, A, Garcia, A L, and Alder, B J. 2007. "An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte Carlo Algorithm". United States. https://www.osti.gov/servlets/purl/942049.
@article{osti_942049,
title = {An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte Carlo Algorithm},
author = {Donev, A and Garcia, A L and Alder, B J},
abstractNote = {A novel algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with the solvent particles with hard core potentials. The algorithm uses event-driven molecular dynamics (MD) for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in event-driven algorithms, rather, the momentum and energy exchange in the solvent is determined stochastically using the Direct Simulation Monte Carlo (DSMC) method. The coupling between the solvent and the solute is consistently represented at the particle level, however, unlike full MD simulations of both the solvent and the solute, the spatial structure of the solvent is ignored. The algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard wall subjected to uniform shear. The algorithm closely reproduces full MD simulations with two orders of magnitude greater efficiency. Results do not confirm the existence of periodic (cycling) motion of the polymer chain.},
doi = {},
url = {https://www.osti.gov/biblio/942049}, journal = {Journal of Computational Physics},
issn = {0021-9991},
number = 4,
volume = 227,
place = {United States},
year = {Mon Jul 30 00:00:00 EDT 2007},
month = {Mon Jul 30 00:00:00 EDT 2007}
}