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储氢笼型水合物生成促进机理的分子动力学模拟研究
Authors
夏志明
孙丽华
+3 more
李小森
陈朝阳
颜克凤
Publication date
1 January 2011
Publisher
Abstract
用分子动力学(MD)模拟方法研究水合物法储氢的促进机理,系统研究纯H2水合物、H2+四氢呋喃(THF)水合物、H2+四丁基溴化铵(TBAB)半笼型水合物和H2+四异戊基溴化铵(TiAAB)半笼型水合物的微观结构及性质.模拟分析客体与笼子之间的稳定能ΔEGH,得出水合物中大笼子对稳定水合物起到主要作用.THF进入大笼子能促进H2水合物稳定,降低H2水合物形成压力,模拟结果与实验一致.模拟对比不同客体在大笼子中的ΔEGH值,得出从小到大的顺序依次为TiAAB,TBAB,THF,H2.模拟结果表明半笼型水合物的稳定性比结构Ⅱ型水合物强,同时得出H2+TiAAB半笼型水合物的结构最稳定.MD模拟为TiAAB成为一种水合物新型促进剂和新型储氢材料提供了理论依据
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Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
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oai:ir.giec.ac.cn:344007/31601
Last time updated on 04/12/2021
Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:ir.giec.ac.cn:344007/21185
Last time updated on 17/12/2019
Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:ir.giec.ac.cn:344007/21183
Last time updated on 17/12/2019