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Microsecond Molecular Dynamics Simulation of Methane Hydrate Formation in Humic-Acid-Amended Sodium Montmorillonite
journal contribution
posted on 2016-08-16, 00:00 authored by Haoqing Ji, Guozhong Wu, Mucong Zi, Daoyi ChenNatural
gas hydrate in marine sediments is a promising energy resource, while
the atomistic level understanding of its formation on the organomineral
complex remains limited. Microsecond molecular dynamics simulations
were performed to investigate the methane hydrate growth in the sodium
montmorillonite interlayer in the presence of natural sediment organic
matter [leonardite humic acid (LHA)] at mass concentrations of 2 and
11%. The hydrate growth was characterized by the global and local
four-body order parameter, surface distribution function, snapshots
of molecular configurations, and face-saturated incomplete cage analysis.
It clearly demonstrated the kinetic inhibition effects of LHA on hydrate
formation on clay minerals, especially when the self-aggregation of
LHA took place at a high concentration. Overall results highlighted
the role of methane adsorption on LHA aggregates on the observed inhibition
phenomenon, which changed the pathway of gas molecules by complex
dynamic processes, such as aggregate deformation, cage break, and
cage reformation.
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Keywords
four-body order parameteratomistic level understandingcage analysismarine sedimentshydrate formationclay mineralsmass concentrationsLHA aggregatesinhibition effectsgas moleculesMethane Hydrate FormationMicrosecond Molecular Dynamics Simulationsodium montmorillonite interlayermethane adsorptioncage reformationsurface distribution functionleonardite humic acidHumic-Acid-Amended Sodium Montmorillonite Natural gas hydrateenergy resourceinhibition phenomenonhydrate growthmethane hydrate growthdynamics simulations