MRS Bulletin

High-Performance Computing for Materials Design to Advance Energy Science

High-Performance Computing for Materials Design to Advance Energy Science

Energy science of clathrate hydrates: Simulation-based advances

Amadeu K. Suma1, David T. Wua2 and Kenji Yasuokaa3

a1 Colorado School of Mines, USA; asum@mines.edu

a2 Colorado School of Mines, USA; dwu@mines.edu

a3 yasuoka@mech.keio.ac.jp

Abstract

The energy science of clathrate hydrates is a rapidly expanding field, with high-performance computing (HPC) playing an ever-growing role to help understand the molecular processes and properties that drive clathrate hydrates to nucleate and grow into crystalline, amorphous, or mixed structures, their non-stoichiometric nature upon formation, the formation mechanism from homogeneous and heterogeneous nucleation, and their stability and limits of metastability. Many of the questions that HPC can help to answer about hydrates are intractable experimentally because of the difficulty of measurements at the length (nanometers) and time (nanoseconds) scales imposed by the fundamental phenomena at the molecular level. At the same time, the length and time scales that are accessible by simulations pose limitations on what can be studied (e.g., phase equilibria and metastability, nucleation mechanisms, non-stoichiometry) and how it can be studied (e.g., Monte Carlo, molecular dynamics, metadynamics, transition path sampling, thermodynamic integration). Ultimately, the energy science of clathrate hydrates will benefit from HPC by gaining insight into the detailed mechanism for formation, dissociation, and stability.

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