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IJSTR >> Volume 9 - Issue 8, August 2020 Edition

International Journal of Scientific & Technology Research  
International Journal of Scientific & Technology Research

Website: http://www.ijstr.org

ISSN 2277-8616

The Comparison Between Water Models In Predicting Water Thermal And Dynamic Properties From Molecular Dynamics

[Full Text]



Abdusalam Alkhwaji, Salem Elbahloul, Khairil Fadzli Bin Abu Bakar, Mohd Zulkifly Abdullah



Molecular dynamics; water thermal properties; Specific thermal capacity; thermal conductivity; Water models; SPC, SPC/E, TIP3PEW, TIP4PEW, TIP4-2005; Lammps.



This molecular dynamic simulation study is made using Lammps software to compare outcome results of thermal properties of most known five rigid water models. The water has received special attention because it is commonly used base-fluid in heat transfer application. This study focuses on computing water thermal conductivity, dynamic viscosity, density, specific isobaric heat capacity, specific isochoric heat capacity. A significant outcome of this study is to compare results and suggest an optimal model which can be used to evaluate water thermal properties. Lammps, a powerful molecular dynamics software, is used to do the molecular dynamics calculation in this study. Atomic initial position, intermolecular forces, etc., are prepared using Moltemplate. Atomistic model types of water used in this study are the simple point charge (SPC) model, The extended simple point charge (SPC/E) model, The TIP-type models (TIP3PEW, TIP4PEW andTIP4-2005). This study investigates efficiency of five water types in predicting thermal properties at four temperatures. A comparison between these five models is made by calculating thermal conductivity, viscosity, density, specific isochoric heat capacity, and specific isobaric heat capacity. Results were verified against reference thermal properties at 288, 300, 312 and 324 K. Results of this research indicate that values of thermal properties were very accurate and close to known values, that could make this study very useful in helping researchers to pick up the right water model when calculating any of the studied properties.



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