2009•PAMMRequires access

Effects of molecular water models on Molecular Dynamic simulation of nanoflows

Janusz Bytnar, Anna Kucaba-Piętal, Z. A. Walenta

Abstract

Abstract We study an influence of the effect of water molecular models and thermostats on approaching equilibrium in Molecular Dynamics simulation of the nanoflows of water. Out of large number of existing models of water we present the results for four selected ones, i.e.: TIP4P, PPC, TIP4P‐2005, TIP5P, and for two thermostats ‐ Gaussian and Nosé‐Hoover. (© 2009 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Available abstract

Key concepts: Thermostat, Water model, Molecular dynamics, Gaussian, Thermodynamics, Statistical physics, Confined water, Chemistry