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Journal of Engineering Thermophysics

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01-03-2023

A Comparative Study of TIP4P-2005, SPC/E, SPC, and TIP3P-Ew Models for Predicting Water Transport Coefficients Using EMD and NEMD Simulations

Authors: H. Dorrani, A. Mohebbi

Published in: Journal of Engineering Thermophysics | Issue 1/2023

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Abstract

Paying attention to transport phenomena in fluids has always been an integral part in designing chemical processes and water has always been a major part of scientific researches. In this study, the self-diffusion coefficient, shear viscosity and thermal conductivity of water at 298.15 K and 1 atm pressure were predicted and compared using four models of TIP3P-Ew, SPC, SPC/E and TIP4P-2005 by equilibrium and non-equilibrium molecular dynamics (NEMD) simulations. To predict the self-diffusion coefficient and shear viscosity, two equilibrium methods of Green-Kubo and Einstein were applied and there was approximately no difference between the results of these methods. Among the studied models, the results of TIP4P-2005 had the highest consistency with experimental data. To predict the thermal conductivity, Green-Kubo and NEMD methods were employed. The NEMD was a far more accurate and better method than Green-Kubo method and the results of TIP3P-Ew model had the highest agreement with the experimental data.

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Title: A Comparative Study of TIP4P-2005, SPC/E, SPC, and TIP3P-Ew Models for Predicting Water Transport Coefficients Using EMD and NEMD Simulations
Authors: H. Dorrani
A. Mohebbi
Publication date: 01-03-2023
Publisher: Pleiades Publishing
Published in: Journal of Engineering Thermophysics / Issue 1/2023
Print ISSN: 1810-2328
Electronic ISSN: 1990-5432
DOI: https://doi.org/10.1134/S1810232823010113

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