Computational Techniques in the Study of the Properties of Clathrate Hydrates

The Development of Clathrate Hydrate Science

“…Monte Carlo (MC) and molecular dynamics (MD) simulations have found useful applications in many areas of clathrate hydrate science, including determining guest-water interaction terms for use in the van der Waals and Plateeuw model, e.g., the first MC calculations in 1972; testing the limits of the van der Waals and Plateeuw model; , determining thermodynamic parameters; , studying hydrate decomposition, nucleation, and phase transitions; , determining lattice dynamics and phonon density of states; − determining mechanical properties such as compressibility and high-pressure phases (see chapter 15 of ref ); determining the relative stabilities of different structures; investigating effects of hydrogen and halogen bonding between the guest and the host; − analyzing anomalous thermal conductivity (below); and investigating guest dynamics (below). The references given above are examples and are by no means exhaustive for every topic, and much other work can be found in recent reviews − , including chapters 8 and 15 of ref ). In this section, just two topics will be discussed in more detail.…”

Pressure-Induced Miscibility Increase of CH4 in H2O: A Computational Study Using Classical Potentials

“…There are well-accepted force fields for both water and methane, , which describe well the phase diagram of water and the ambient condition behavior of methane . Such approaches have been used to model behavior of clathrate hydrates, − a problem which can be considered as the crystalline analogue of the mixing of fluids. Such approaches have also been successfully used in other related systems .…”