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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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Thermodynamically guided nonequilibrium Monte Carlo method for generating realistic shear flows in polymeric systems

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Title
Thermodynamically guided nonequilibrium Monte Carlo method for generating realistic shear flows in polymeric systems
Author
Baig, ChunggiMavrantzas, V. G.
Keywords
ATOMISTIC SIMULATION; ELASTICITY; MELTS
Issue Date
2007-12
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW LETTERS, v.99, no.25, pp.257801-1 - 257801-4
Abstract
A thermodynamically guided atomistic MonteCarlo methodology is presented for simulating systems beyond equilibrium by expanding the statistical ensemble to include a tensorial variable accounting for the overall structure of the system subjected to flow. For a given shear rate, the corresponding tensorial conjugate field is determined iteratively through independent nonequilibrium molecular dynamics simulations. Test simulations for the effect of flow on the conformation of a C50H102 polyethylene liquid show that the two methods (expanded MonteCarlo and nonequilibrium molecular dynamics) provide identical results.
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DOI
10.1103/PhysRevLett.99.257801
ISSN
0031-9007
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ECHE_Journal Papers
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