Molecular Simulations for Phase Transformations of Water

Amadeu Sum

asum@mines.edu

This research focus on understanding the molecular processes involved in the assembly of water and gas molecules to form clathrate structures. We use molecular simulations to follow the motion of the molecules, which under proper temperature and pressure conditions, can order to form cage structures. The initial process of ordering of the molecules leading to a critical size is known as the nucleation. The nucleation is the nascent cluster of molecules for a phase transformation. Our interest in clathrate hydrates is to study the fundamental thermodynamics and kinetic molecular projects that causes molecules to transition from one phase to another. Clathrate hydrates are a unique solid phase of water combined with gas playing an important role in energy storage, energy transportation, and energy transfer. This work solely computational and will expose the student to molecular simulations, molecular visualization, and big data analysis.

Grand Challenge: Provide access to clean water.

A. K. Sum, D. T. Wu, and K. Yasuoka, “Energy Science of Clathrate Hydrates: Simulation- Based Advances,” MRS Bulletin, 36 (3), 205-210, (2011). Invited issue on High-performance computing for materials design to advance energy science. [doi: 10.1557/mrs.2011.33] B. C. Barnes and A. K. Sum, “Advances in Molecular Simulations of Clathrate Hydrates,” Current Opinion in Chemical Engineering, 2 (2), 184-190 (2013). Invited review article for the Nanotechnology 2013 special issue. [doi: 10.1016/j.coche.2012.12.002] B. C. Barnes, B. C. Knott, G. T. Beckham, D. T. Wu, and A. K. Sum, “Reaction Coordinate of Incipient Methane Clathrate Hydrate Nucleation,” Journal of Physical Chemistry B, 118 (46), 13236-13243 (2014). [doi: 10.1021/jp507959q]

Amadeu Sum, asum@mines.edu