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Effect of guests on the adsorption interaction between a hydrate cage and guests
Liu, Chanjuan1,2; Zhang, Zhengcai1; Guo, Guang-Jun1
2016
发表期刊RSC ADVANCES
卷号6期号:108页码:106443-106452
摘要The adsorption interaction between a water cage and a guest molecule, shown by the potential of mean force (PMF), is key to understanding hydrate formation mechanisms. In this work, we performed a series of PMF calculations to investigate how the guests affect adsorption interactions. We considered spherical guests for five species of inert gases (He, Ne, Ar, Kr, and Xe), and non-spherical guests for carbon dioxide, hydrogen, hydrogen sulfide, ethane, and propane. The results show that the location of the first well of PMF mainly depends on the guest size (i.e., the kinetic diameter of the guest) rather than the guest structure; and the activation energy (the free energy difference between the first well and the first barrier) mainly depends on the water-guest cross interaction and the size of the adsorption face. An empirical criterion is suggested to distinguish the adsorption face (d(ring)/d(guest) < 1.72) and cage hole (d(ring)/d(guest) > 1.72) for a specific guest molecule, where d(ring) is the diameter of the circumcircle of a water ring in a cage and d(guest) is the kinetic diameter of the guest. Additionally, some interesting phenomena are observed. For example, CO2 has the smallest activation energy and a predominant orientation near the adsorption face. H2S and Kr have almost the same cage-guest adsorption interaction owing to their similar size. C3H8 has the largest distance for the first barrier of PMF so as to require the smallest critical concentration to trigger hydrate nucleation according to the cage adsorption hypothesis. The present observations are very helpful to understand hydrate formation mechanisms.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
资助者National Natural Science Foundation of China(41372059) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; National Natural Science Foundation of China(41372059) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301)
DOI10.1039/c6ra21513k
研究领域[WOS]Chemistry
关键词[WOS]HYDROGEN STORAGE ; CLATHRATE HYDRATE ; GAS HYDRATE ; MOLECULAR SIMULATIONS ; NUCLEATION ; METHANE ; GROWTH ; PHASES ; WATER
收录类别SCI
语种英语
资助者National Natural Science Foundation of China(41372059) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301) ; National Natural Science Foundation of China(41372059) ; Strategic Priority Research Program of the Chinese Academy of Sciences(XDB10020301)
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000389330700046
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/14003
专题中国科学院广州能源研究所
作者单位1.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Nat Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
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Liu, Chanjuan,Zhang, Zhengcai,Guo, Guang-Jun. Effect of guests on the adsorption interaction between a hydrate cage and guests[J]. RSC ADVANCES,2016,6(108):106443-106452.
APA Liu, Chanjuan,Zhang, Zhengcai,&Guo, Guang-Jun.(2016).Effect of guests on the adsorption interaction between a hydrate cage and guests.RSC ADVANCES,6(108),106443-106452.
MLA Liu, Chanjuan,et al."Effect of guests on the adsorption interaction between a hydrate cage and guests".RSC ADVANCES 6.108(2016):106443-106452.
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