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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 generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble

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Title
A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble
Author
Keffer, David J.Baig, ChunggiAdhangale, ParagEdwards, Brian J.
Keywords
Canonical ensemble; Hamiltonian; Molecular dynamics; Nose-Hoover thermostat; NVT
Issue Date
2008-06
Publisher
ELSEVIER SCIENCE BV
Citation
JOURNAL OF NON-NEWTONIAN FLUID MECHANICS, v.152, no.1-3, pp.129 - 139
Abstract
In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose-Hoover thermostat, which generates rigorous trajectories, corresponding to the canonical ensemble, in the absence or presence of external forces. Specifically, we prove that rigorous trajectories are generated regardless of whether the total linear momentum of the system is zero, constant, or time-dependent. Through the use of peculiar and center-of-mass coordinates, we develop a thermostat that is consistent with the definition of temperature through the equipartition theorem. The generalized algorithm reduces to the conventional Nose-Hoover thermostat under the constraints that (i) the external forces are absent and (ii) the total linear momentum is zero. We show that the generalized algorithm satisfies the two criteria for rigor (Hamiltonian and non-Hamiltonian) that exist in the literature. Finally, we provide some numerical examples demonstrating the success of the generalized algorithm.
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DOI
10.1016/j.jnnfm.2007.10.004
ISSN
0377-0257
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ECHE_Journal Papers
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