Determination of Reference Chemical Potential Using Molecular Dynamics Simulations. (22nd March 2010)

• Record Type: Journal Article
• Authors: Jatkar, Krishnadeo; Lee, Jae W.; Lee, Sangyong
• Other Names: Lucia Angelo Academic Editor.
• Is Part Of: Journal of thermodynamics. Volume 2010(2010)
• Publication Date: 2010-03-22
• Subjects: Thermodynamics -- Periodicals; Thermodynamics; Periodicals; Electronic journals; 536.7
• DOI: 10.1155/2010/342792
• Languages: English
• ISSNs: 1687-9244

Abstract

Abstract : 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 determiningΔ μ w 0, 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.