Abstract Details
134 / 2023-06-26 20:48:45
Numerical simulation study of room temperature adsorption of methane molecules by Cryptophane-A\E
Methane Detection；Cryptophane；density of states；Adsorption energy
Draft Accepted
超分子化合物能够包封小分子形成主客体化合物，可与声面波技术相结合，实现对特定气体的高精度检测。本文采用第一性原理数值模拟，分析了笼状超分子材料Cryptophane-A和Cryptophane-E在室温下的吸附能力。利用材料工作室中的Dmol3模块对Cryptophane-A、E和气体分子进行了几何优化，并通过气体分子的吸附计算比较和分析了Cryptophane-A和E的状态密度变化和吸附能的大小。结果表明，Cryptophane-A和E对气体中分子（CO 2和C2 H6除外）具有范德华吸附作用;隐芳烃-A的吸附能低于隐芳烃-E，但具有选择性，对甲烷具有优先吸附性。本文还尝试计算了Cryptophane-A和E在两个甲烷分子上的吸附，得到前者可以吸附两个甲烷分子，但吸附能低于一个甲烷分子;后者不能稳定地吸附两个甲烷分子。研究表明，Cryptophane-A更适合作为CH4检测的敏感材料，为声面波甲烷检测技术的发展提供了支撑。
Important Date
-
Conference Date
Aug 18
2023
toAug 20
2023
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Jul 07 2023
Draft paper submission deadline
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Aug 20 2023
Registration deadline
Sponsored By
International Committee of Mine Safety Science and Engineering
Organized By
Heilongjiang University of Science and Technology
Contact Information
- Mrs. Dr. Li
- i******@ismsse.com
- 188********
Previous Conferences
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2025-10-10 China Jiaozuo
The 8th International Symposium on Mine Safety Science and Engineering -
2024-08-17 United States Pittsburgh
The 7th International Symposium on Mine Safety Science and Engineering (ISMSSE 2024) -
2021-11-21 Poland Katowice
The Fifth International Symposium on Mine Safety Science and Engineering -
2018-10-22 China
The 4th International Symposium on Mine Safety Science and Engineering -
2013-09-21 China 北京市
The 2nd International Symposium on Mine Safety Science and Engineering
