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Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model
Author(s) -
Abbaspour Mohsen,
Akbarzadeh Hamed,
Salemi Sirous,
Pirfalak Khodanazar
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25105
Subject(s) - nanoclusters , liquid water , molecular dynamics , water ice , water model , ice water , dynamics (music) , chemical physics , chemistry , materials science , nanotechnology , computational chemistry , physics , thermodynamics , astrobiology , food science , acoustics
We have determined a new two‐body interaction potential of water by the inversion of viscosity collision integrals of water vapor and fitted to achieve the Hartree–fock dispersion‐like (HFD‐like) potential function. The calculated two‐body potential generates the thermal conductivity, viscosity, and self‐diffusion coefficient of water vapor in an excellent accordance with experimental data at wide temperature ranges. We have also used a new many‐body potential as a function of temperature and density with the HFD‐like pair‐potential of water to improve the two‐body properties better than the SPC, SPC/E, TIP3P, and TIP4P models. We have also used the new corrected potential to simulate the configurational energy and the melting temperatures of the (H 2 O) 500 , (H 2 O) 864 , (H 2 O) 2048 , and (H 2 O) 6912 ice nanoclusters in good agreement with the previous simulation data using the TIP4P model. The extrapolated melting point at the bulk limit is also in better agreement with the experimental bulk data. The self‐diffusion coefficients for the ice nanoclusters also simulated at different temperatures. © 2017 Wiley Periodicals, Inc.