Effective potential for many-body interactions in some properties of the HFD-like solids

Abbaspour, Mohsen; Farmanbar, Alireza; Borzouie, Zahra

doi:10.1016/j.physa.2015.07.017

Cited by 2 publications

(1 citation statement)

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“…Equation presents us an alternative way (instead of the trial and error method) to derive the β values and many‐body potential at any temperature and density. The validity of these two approaches have been approved for simulation of different thermodynamic and dynamic properties of bulk and nanosystems …”

Section: Resultsmentioning

confidence: 99%

Molecular dynamics simulation of liquid water and ice nanoclusters using a new effective HFD‐like model

et al. 2017

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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 O) , (H O) , (H O) , and (H O) 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.

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Section: Resultsmentioning

confidence: 99%