Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal
Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal作者机构:Chemical Engineering and Process DevelopmentNational Chemical LaboratoryPune 411008India Physical and Materials Chemistry DivisionNational Chemical LaboratoryPune 411008India Department of ChemistryChaudhary Ranbir Singh UniversityfindHaryana-126102 Department of Chemical EngineeringIndian Institute of TechnologyMadrasChennai 600036Tamil NaduIndia
出 版 物:《Chinese Journal of Chemical Engineering》 (中国化学工程学报(英文版))
年 卷 期:2019年第27卷第9期
页 面:2074-2080页
核心收录:
学科分类:081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
基 金:CSIR India for providing PhD fellowship
主 题:CH4 recovery Natural gas hydrate CO2 sequestration Kinetics F4 order parameter Cage dynamics Thermodynamics
摘 要:In the current work,molecular dynamics simulation is employed to understand the intrinsic growth of carbon dioxide and methane hydrate starting from a seed crystal of methane and carbon dioxide *** comparison was carried out because it has relevance to the recovery of methane gas from natural gas hydrate reservoirs by simultaneously sequestering a greenhouse gas like *** seed crystal of carbon dioxide and methane hydrate was allowed to grow from a super-saturated mixture of carbon dioxide or methane molecules in water *** different concentrations(1:6 and 1:8.5)of CO2/CH4 molecules per water molecule were chosen based on gas–water composition in hydrate *** molecular level growth as a function of time was investigated by all atomistic molecular dynamics simulation under suitable temperature and pressure range which was well above the hydrate stability zone to ensure significantly faster growth *** concentration of CO2 molecules in water played a significant role in growth kinetics,and it was observed that maximizing the CO2 concentration in the aqueous phase may not result in faster growth of CO2 *** the contrary,methane hydrate growth was independent of methane molecule concentration in the aqueous *** have validated our results by performing experimental work on carbon dioxide hydrate where it was seen that under conditions appropriate for liquid CO2,the growth for carbon dioxide hydrate was very slow in the beginning.