MOLECULAR SIMULATIONS OF GAS HYDRATE NUCLEATION

摘要

We present an overview of cutting edge molecular simulation methods applied to understanding the nucleation of ice and gas hydrates. These methods allow us to probe the molecular details of these complex processes, quantify their kinetics, and engineer new ways of changing the kinetics. Specifically, we first select order parameters, mathematical functions that can describe the nucleation process. We use these order parameters within Monte Carlo and molecular dynamics simulations in order to explore the parts of the free energy surfaces related to nucleation. Along the way, we also test the order parameters for their ability to describe the nucleation process and determine the molecular mechanism for nucleation. We also describe how we have used molecular dynamics simulations to understand the inhibition of clathrate-hydrate formation, of tremendous interest to oil and gas companies, and use that understanding to design new kinetic inhibitors.