Novel methodology for the calculation of the enthalpy of enclathration of methane hydrates using molecular dynamics simulations

Abstract

Methane hydrates are encountered in a plethora of industrial and geological or environmental applications. In the current study, we present a novel methodology which is based on molecular dynamics simulations for the calculation of the enthalpy of enclathration of sI methane hydrates. Simulations are performed along the three-phase (Hydrate – Liquid water – Vapour; H–L_w–V) equilibrium line in the temperature range 274–310 K. The methodology takes into account the two different types of cages that are present in the sI methane hydrate and provides results for the enthalpy of enclathration for both types of cages, while it avoids performing calculations with the metastable, completely empty hydrate lattice. The formulation proposed is general and can be also applied to sII hydrates, while it can be modified/extended appropriately for use in the case of sH hydrates. Comparison is provided with available data from the literature and good agreement is observed.

GRAPHICAL ABSTRACT

KEYWORDS:

• Methane hydrate
• molecular dynamics simulations
• enthalpy of enclathration

Acknowledgments

We are grateful to the High Performance Computing Center of Texas A&M University at Qatar for generous resource allocation. We acknowledge partial support of this work by the project ‘NCSRD – INRASTES research activities in the framework of the national RIS3’. (MIS 5002559) which is implemented under the ‘Action for the Strategic Development on the Research and Technological Sector’, funded by the Operational Program ‘Competitiveness, Entrepreneurship and Innovation’ (NSRF 2014-2020) and co-financed by Greece and the European Union (European Regional Development Fund).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by European Regional Development Fund: [Grant Number MIS 5002559].