Reports: DNI656192-DNI6: Molecular Determinants of Favorable Clathrate-Surface Interactions: A Computational Study

Amish J. Patel, University of Pennsylvania

Progress has been hindered by unexpected delays in securing personnel to work on this project, as detailed in the Personnel Report. A postdoctoral scholar has now been recruited to work on this project, and will commence in Fall 2017.

In the mean time, work on a related project in my group, has resulted in methodological advances, which will be leveraged to make progress on this project. Our first aim in this project is to uncover the microscopic properties of the supersaturated aqueous solution in the vicinity of a surface, which reflects the affinity of the surface for clathrate hydrates. Accomplishing this aim required being able to perform enhanced sampling of order parameters that are able to discriminate between the crystalline hydrate and the liquid solution. Working on a related project pertaining to the study of ice nucleation, my group has succeeded in developing computational methods for biasing order parameters, which are capable to distinguishing between water and ice. This methodological framework will serve as a springboard for biasing similar crystalline order parameters that distinguish between clathrates and the supersaturated solution.