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Baig, Chunggi
Theoretical and Computational Study of Polymers & Nanomaterials Lab.
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A validation of the p-SLLOD equations of motion for homogeneous steady-state flows

Author(s)
Edwards, BJBaig, ChunggiKeffer, DJ
Issued Date
2006-05
DOI
10.1063/1.2192776
URI
https://scholarworks.unist.ac.kr/handle/201301/6960
Fulltext
https://aip.scitation.org/doi/10.1063/1.2192776
Citation
JOURNAL OF CHEMICAL PHYSICS, v.124, no.19, pp.194104
Abstract
A validation of the p -SLLOD equations of motion for nonequilibrium molecular dynamics simulation under homogeneous steady-state flow is presented. We demonstrate that these equations generate the correct center-of-mass trajectory of the system, are completely compatible with (and derivable from) Hamiltonian dynamics, satisfy an appropriate energy balance, and require no fictitious external force to generate the required homogeneous flow. It is also shown that no rigorous derivation of the SLLOD equations exists to date.
Publisher
AMER INST PHYSICS
ISSN
0021-9606
Keyword
NONEQUILIBRIUM MOLECULAR-DYNAMICSPLANAR ELONGATIONAL FLOWSIMULATIONS

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