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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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Structure of a sheared soft-disk fluid from a nonequilibrium potential

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Title
Structure of a sheared soft-disk fluid from a nonequilibrium potential
Author
Baig, ChunggiKalyuzhnyi, YVCui, STCochran, HD
Issue Date
2004-12
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW E, v.70, no.6, pp.061204-1 - 091204-8
Abstract
The distortion of structure of a simple, inverse-12, soft-disk fluid undergoing two-dimensional plane Couette flow was studied by nonequilibrium molecular dynamics (NEMD) simulation and by equilibrium Monte Carlo (MC) simulation with a nonequilibrium potential, under which the equilibrium structure of the fluid is that of the nonequilibrium fluid. Extension of the iterative predictor-corrector method of [Reatto Phys. Rev. A 33 3451 (1986)] was used to extract the nonequilibrium potential with the structure input from the NEMD simulation. Very good agreement for the structural properties and pressure tensor generated by the NEMD and MC simulation methods was found, thus providing the evidence that nonequilibrium liquid structure can be accurately reproduced via simple equilibrium simulations or theories using a properly chosen nonequilibrium potential. The method developed in the present study and numerical results presented here can be used to guide and test theoretical developments, providing them with the "experimental" results for the nonequilibrium potential.
URI
https://scholarworks.unist.ac.kr/handle/201301/6965
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=37649032152
DOI
10.1103/PhysRevE.70.061204
ISSN
2470-0045
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ECHE_Journal Papers
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