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Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water

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posted on 2024-07-09, 15:10 authored by Gabriele Raabe, Richard SadusRichard Sadus
Molecular dynamics simulations for the shear viscosity and self-diffusion coefficient of pure water were performed to investigate the effect of including intramolecular degrees of freedom in simple point charge (SPC) models over a wide range of state points. Results are reported for the flexible SPC/Fw model, its rigid SPC counterpart, and the widely used SPC/E model. The simulations covered the liquid phase from 277.15 to 363.15 K and the supercritical phase at 673.15 K and pressures up to 200 MPa. The flexibility exhibited by the SPC/Fw model results in slowing down of the dynamics. That is, it results in higher shear viscosities and lower diffusion coefficients than can be obtained from the rigid model, resulting in better agreement with experimental data. Significantly, the SPC/Fw model can be used to adequately predict the diffusion coefficients at ambient and supercritical temperatures over a wide range of pressures.

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ISSN

0021-9606

Journal title

The Journal of Chemical Physics

Volume

137

Issue

10

Article number

article no. 104512

Pagination

104512-

Publisher

American Institute of Physics

Copyright statement

Copyright © 2012 American Institute of Physics. The published version is reproduced with the permission of the publisher.

Language

eng

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