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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Molecular dynamics simulation of the density and surface tension of water by particle-particle particle-mesh method
Bo Shi1, Shashank Sinha, Vijay K Dhir
1Department of Mechanical and Aerospace Engineering, University of California, Los Angeles, California 90095, USA.
Abstract:
In this work, molecular dynamics simulation is performed to study the density and surface tension of water for a range of temperatures from 300 to 600 K. The extended simple point charge interaction potential for water is used. The particle-particle particle-mesh method, which automatically includes untruncated long-range terms, is used for the Lennard-Jones and the Coulombic terms. The results show that the long-range correction for the Lennard-Jones term is very important for the calculation of surface tension. It is found that the calculated density and surface tension of water fit well with experimental data for temperatures less than 500 K. Near the critical temperature, the simulation results are off from the experimental data.
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