Improved simulation of liquid water by molecular dynamics

doi:10.1063/1.1681229

Paper

Improved simulation of liquid water by molecular dynamics

Published Feb 15, 1974 · F. Stillinger, A. Rahman

Journal of Chemical Physics

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1,471

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12

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Abstract

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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The modified four-charge model for liquid water improves molecular dynamics simulations, leading to better agreement with x-ray scattering experiments and a density maximum near 27°C.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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