Table of Contents
Journal of Thermodynamics
Volume 2010, Article ID 342792, 5 pages
Research Article

Determination of Reference Chemical Potential Using Molecular Dynamics Simulations

1Chemical & Natural Gas Engineering, Texas A&M University-Kingsville, USA
2Chemical Engineering Department, The City College of the City University of New York, USA

Received 22 July 2009; Revised 24 November 2009; Accepted 3 February 2010

Academic Editor: Angelo Lucia

Copyright © 2010 Krishnadeo Jatkar et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A new method implementing molecular dynamics (MD) simulations for calculating the reference properties of simple gas hydrates has been proposed. The guest molecules affect interaction between adjacent water molecules distorting the hydrate lattice, which requires diverse values of reference properties for different gas hydrates. We performed simulations to validate the experimental data for determining Δ 𝜇 0 𝑤 , the chemical potential difference between water and theoretical empty cavity at the reference state, for structure II type gas hydrates. Simulations have also been used to observe the variation of the hydrate unit cell volume with temperature. All simulations were performed using TIP4P water molecules at the reference temperature and pressure conditions. The values were close to the experimental values obtained by the Lee-Holder model, considering lattice distortion.