Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges

Significance Statement

Clathrate hydrates are non-stoichiometric crystalline inclusion compounds in which a water host lattice encages small guest atoms or molecules in cavities; the empty lattice is thermodynamically unstable, and its existence is due to hydrogen bond stabilisation resulting from the enclathration of the trapped solutes in its cages. In recent years, computer simulations of hydrate structure and dynamical properties, as well as of hydrate nucleation and formation, have contributed much to our understanding of their structure, behaviour and kinetics. Hydrates are particularly crucial owing to their central place in the marine and permafrost environment and their possible nature as a major energy source. A particular focus of this review is, essentially for the first time, examining in detail progress of hydrate molecular simulation, as well as to gauge future prospects. This review focuses on how molecular simulation has contributed to our understanding of thermodynamics, equilibrium properties, thermal conductivity, nucleation, kinetics, and energy storage. We conclude with a discussion on the progress of, and prospects for, developments in molecular simulation approaches and technology for tackling hydrate simulation, and offer an outlook of how these approaches may be deployed optimally.

Perspectives on molecular simulation of clathrate hydrate  Progress, prospects and challenges. Advances in Engineering

Journal Reference

Niall J. English, J.M.D. MacElroy. Chemical Engineering Science, Volume 121,  2015, Pages 133-156.

The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.

Abstract

In this review, the intriguing properties of clathrate hydrates shall be discussed, as well as their environmental impact and prospects for energy exploitation in industry. In particular, the anomalous behaviour of hydrate thermal conductivity will be described, as well as challenges in understanding nucleation and kinetics. Particular attention shall be devoted to recent progress and advances in the molecular simulation of clathrate hydrates, as well as elusive challenges thereof, which underpin our molecular-level understanding of clathrate behaviour, especially in terms of microscopic mechanisms of thermal conduction, nucleation, hydrogen storage and prospects for carbon sequestration.

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