Determination of Reference Chemical Potential Using Molecular Dynamics Simulations
Joint Authors
Lee, Jae W.
Lee, Sangyong
Jatkar, Krishnadeo
Source
Issue
Vol. 2010, Issue 2010 (31 Dec. 2010), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-05-03
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
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 Δμw0, 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.
American Psychological Association (APA)
Jatkar, Krishnadeo& Lee, Jae W.& Lee, Sangyong. 2010. Determination of Reference Chemical Potential Using Molecular Dynamics Simulations. Journal of Thermodynamics،Vol. 2010, no. 2010, pp.1-5.
https://search.emarefa.net/detail/BIM-464350
Modern Language Association (MLA)
Jatkar, Krishnadeo…[et al.]. Determination of Reference Chemical Potential Using Molecular Dynamics Simulations. Journal of Thermodynamics No. 2010 (2010), pp.1-5.
https://search.emarefa.net/detail/BIM-464350
American Medical Association (AMA)
Jatkar, Krishnadeo& Lee, Jae W.& Lee, Sangyong. Determination of Reference Chemical Potential Using Molecular Dynamics Simulations. Journal of Thermodynamics. 2010. Vol. 2010, no. 2010, pp.1-5.
https://search.emarefa.net/detail/BIM-464350
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-464350