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过氧化氢水合物稳定性分子动力学模拟研究
Authors
万丽华
李小森
颜克凤
Publication date
1 January 2011
Publisher
Abstract
采用分子动力学模拟方法研究过氧化氢(Hydrogen Peroxide,HP)作为客体分子形成结构Ⅰ型(SI)水合物稳定性。系统分析了不同数目的HP填充到SI笼子中形成水合物晶体稳定机理。模拟表明,无辅助气体下,HP不能形成稳定的SI水合物。添加甲烷辅助气体对水合物形成具有稳定作用,随辅助气体的增加水合物笼状结构破坏缓慢。在添加1个HP到SI大胞腔中,其它胞腔填充辅助气体情况下,能形成稳定SI水合物。研究表明HP作为促进水合物分解的化学试剂与醇类具有相似性质,仅在低浓度下可以形成稳定水合物,为HP溶液促进甲烷水合物分解实验研究提供参考
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Institutional Repository of GuangZhou Institute of Energy Conversion, CAS
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oai:ir.giec.ac.cn:344007/22154
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:344007/31006
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:344007/22152
Last time updated on 17/12/2019