Thermodynamically guided nonequilibrium Monte Carlo method for generating realistic shear flows in polymeric systems
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- Thermodynamically guided nonequilibrium Monte Carlo method for generating realistic shear flows in polymeric systems
- Baig, Chunggi; Mavrantzas, V. G.
- ATOMISTIC SIMULATION; ELASTICITY; MELTS
- Issue Date
- AMER PHYSICAL SOC
- PHYSICAL REVIEW LETTERS, v.99, no.25, pp.257801-1 - 257801-4
- 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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