A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble
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Publication:930044
DOI10.1016/j.jnnfm.2007.10.004zbMath1168.76003MaRDI QIDQ930044
Parag Adhangale, Brian J. Edwards, Chunggi Baig, David J. Keffer
Publication date: 19 June 2008
Published in: Journal of Non-Newtonian Fluid Mechanics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jnnfm.2007.10.004
82D15: Statistical mechanics of liquids
76A99: Foundations, constitutive equations, rheology, hydrodynamical models of non-fluid phenomena
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Cites Work
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- Determination of statistically reliable transport diffusivities from molecular dynamics simula\-tion
- A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations
- A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble
- A Projective Thermostatting Dynamics Technique