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Molecular dynamics calculations on a classical model for liquid water have been carried out at mass density 1 g/cm3 and at four temperatures. The effective pair potential employed is based on a four-charge model for each molecule and represents a modification of the prior ``BNS'' interaction. Results for molecular structure and thermodynamic properties indicate that the modification improves the fidelity of the molecular dynamics simulation. In particular, the present version leads to a density maximum near 27°C for the liquid in coexistence with its vapor and to molecular distribution functions in better agreement with x-ray scattering experiments.
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Frank H. Stillinger
Aneesur Rahman
The Journal of Chemical Physics
Argonne National Laboratory
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Stillinger et al. (Fri,) studied this question.
www.synapsesocial.com/papers/6a0a9195286b3ba5d970a4a3 — DOI: https://doi.org/10.1063/1.1681229