Determination of Reference Chemical Potential Using Molecular Dynamics Simulations.pdfVIP

Hindawi Publishing Corporation Journal of Thermodynamics Volume 2010, Article ID 342792, 5 pages doi:10.1155/2010/342792 Research Article Determination of Reference Chemical Potential Using Molecular Dynamics Simulations Krishnadeo Jatkar,1 Jae W. Lee,2 and Sangyong Lee1 1 Chemical Natural Gas Engineering, Texas AM University-Kingsville, USA 2 Chemical Engineering Department, The City College of the City University of New York, USA Correspondence should be addressed to Sangyong Lee, sangyong.lee@ 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 Δμ0 , the chemical potential difference between water and theoretical empty cavity at the reference state, w 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. 1