ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Role of effective atomic masses in memory function-based models for liquids: a simulation study of liquid water

V. Calandrini, G. Sutmann, A. Deriu, G.R. Kneller.

Journal of Chemical Physics, 125, 236102, (2006)


In a simulation study of liquid water, the authors show that the single molecule dynamics up to 40 THz is well described by a rigid-body model for the second order memory function of the intermediate self-scattering function.

Keyword(s): water; liquid theory; molecular dynamics method
DOI: 10.1063/1.2403877
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