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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, Polymer rheology, Nonequilibrium molecular dynamics/monte carlo

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An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows

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Title
An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows
Author
Edwards, BJBaig, CKeffer, DJ
Issue Date
2005-09
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.123, no.11, pp. 114106 -
Abstract
Nonlinear-response theory of nonequilibrium molecular-dynamics simulation algorithms is considered under the imposition of an arbitrary steady-state flow field. It is demonstrated that the SLLOD and DOLLS algorithms cannot be used for general flows, although the SLLOD algorithm is rigorous for planar Couette flow. Following the same procedure used to establish SLLOD as the valid algorithm for planar Couette flow [D. J. Evans and E. P. Morriss, Phys. Rev. A 30, 1528 (1984)], it is demonstrated that the p-SLLOD algorithm is valid for arbitrary flows and produces the correct nonlinear response of the viscous pressure tensor. (c) 2005 American Institute of Physics.
URI
https://scholarworks.unist.ac.kr/handle/201301/10029
URL
https://aip.scitation.org/doi/10.1063/1.2035079
DOI
10.1063/1.2035079
ISSN
0021-9606
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ECHE_Journal Papers
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