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.
Keywords
Molecular dynamicsLiquid waterChemical physicsMoleculeDynamics (music)Water modelScatteringMaterials scienceCharge densityChemistryThermodynamicsStatistical physicsComputational chemistryPhysicsOptics
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Publication Info
- Year
- 1974
- Type
- article
- Volume
- 60
- Issue
- 4
- Pages
- 1545-1557
- Citations
- 1663
- Access
- Closed
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Cite This
Frank H. Stillinger,
Aneesur Rahman
(1974).
Improved simulation of liquid water by molecular dynamics.
The Journal of Chemical Physics
, 60
(4)
, 1545-1557.
https://doi.org/10.1063/1.1681229
Identifiers
- DOI
- 10.1063/1.1681229