收稿日期: 2013-08-07
修回日期: 2013-09-09
网络出版日期: 2014-03-10
基金资助
国家重大油气专项课题“煤矿区煤层气抽采产能预测技术”(编号:2011ZX05040-003)资助.
Quantum Chemistry Characteristics of Coal Adsorbing Gas and Their Applications
Received date: 2013-08-07
Revised date: 2013-09-09
Online published: 2014-03-10
降文萍,张群,崔永君 . 煤吸附气体的量子化学特性及其应用[J]. 天然气地球科学, 2014 , 25(3) : 444 -452 . DOI: 10.11764/j.issn.1672-1926.2014.03.444
Aiming at the problems in the mechanism interpretation on coal adsorption difference and in the description of the adsorption characteristics of super-low rank and super-high rank coals using Langmuir adsorption model,we adopted the means of quantum chemistry ab initio calculation combined with the isothermal adsorption test.It indicates that the mechanism of coal adsorption difference is mainly controlled by the adsorption interaction energy between coal surface macromolecule and gas molecule,the lower of the adsorption energy,the stronger of the adsorption,and the larger of the adsorption amount.We simplified the De Bore adsorption model based on the calculation results of quantum chemistry,and put forward a new adsorption model.It is suitable for describing the whole ranks coal adsorption,and has a wider suitable scope than the Langmuir model.
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