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Energy science of clathrate hydrates: Simulation-based advances

Published online by Cambridge University Press:  22 March 2011

Amadeu K. Sum ,
David T. Wu  and
Kenji Yasuoka
Amadeu K. Sum
Affiliation:
Colorado School of Mines, USA; asum@mines.edu
David T. Wu
Affiliation:
Colorado School of Mines, USA; dwu@mines.edu
Kenji Yasuoka
Affiliation:
yasuoka@mech.keio.ac.jp
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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.

Type
Research Article
Information
MRS Bulletin , Volume 36 , Issue 3: High-performance computing for materials design to advance energy science , March 2011 , pp. 205 - 210
Copyright
Copyright © Materials Research Society 2011

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