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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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A validation of the p-SLLOD equations of motion for homogeneous steady-state flows

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Title
A validation of the p-SLLOD equations of motion for homogeneous steady-state flows
Author
Edwards, BJBaig, ChunggiKeffer, DJ
Issue Date
2006-05
Publisher
AMER INST PHYSICS
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/6960
URL
https://aip.scitation.org/doi/10.1063/1.2192776
DOI
10.1063/1.2192776
ISSN
0021-9606
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ECHE_Journal Papers
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