Project Info

Molecular Simulations of Clathrate Hydrates Nucleation

This project aims to use molecular simulations to gain insight and fundamental understanding of clathrate hydrate nucleation. Simulations are a powerful tool to investigate nucleation at the molecular levels. Our interest in hydrate nucleation is to understand the molecular steps involved in the combination of water with gas molecules to form a crystalline structure.

More Information

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]

D. Yuhara, B. C. Barnes, D. Suh, B. C. Knott, G. T. Beckham, K. Yasuoka, D. T. Wu, and A. K. Sum, “Nucleation Rate Analysis of Methane Hydrate from Molecular Dynamics Simu- lations,” Faraday Discussions, 179, 463-474 (2015). Contributions to “Faraday Discussions on Nucleation-Atransitionstatetothedirectedassemblyofmaterials.” [doi:10.1039/c4fd00219a]

Grand Engineering Challenge: Engineer the tools of scientific discovery

Student Preparation

Qualifications

None. Students will learn the necessary skills to succeed in the project.

Time Commitment

30-40 hours/month

Skills/Techniques Gained

Students will learn about molecular simulation, computational methods, high-performance computing, and molecular thermodynamics.

Mentoring Plan

I will have regular meetings with the student on a weekly basis to discuss the project and check on the progress of the research.