Phase Equilibrium of Gas Hydrates using Molecular Dynamics (MD) simulation - Graduate thesis
- Described bonding in hydrates, Unit cell geometry and location of gas molecules in the cages.
- Explained Initialization of MD simulation and determination of hydrate reference properties.
- Performed Free energy calculations to obtain physical properties of gas hydrates.
Krishnadeo Jatkar*, S.Y. Lee, J.W. Lee, "MD simulation of water cavity distortion for determining clathrate hydrate equilibria" AIChE annual conference 2009 - Nashville, TN
- Presented the simulation of the unstable empty hydrate cavity for calculating hydrate properties.
- Explained the possible use of widom particle insertion method for calculating the chemical potential of methane hydrate.
Relevant courses: Process control, Statistical thermodynamics, Reaction Kinetics, Transport Properties, Process simulation, Two Phase Flow, Separation Processes and Process Heat Transfer.