[1]杨华平,李 明.煤表面分子对甲烷吸附力场研究[J].西安科技大学学报,2015,(01):96-99.[doi:10.13800/j.cnki.xakjdxxb.2015.0116]
 YANG Hua-ping,LI Ming.Study on the adsorption force field of methane on coal surface molecules[J].Journal of Xi'an University of Science and Technology,2015,(01):96-99.[doi:10.13800/j.cnki.xakjdxxb.2015.0116]
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煤表面分子对甲烷吸附力场研究(/HTML)
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西安科技大学学报[ISSN:1672-9315/CN:61-1434/N]

卷:
期数:
2015年01期
页码:
96-99
栏目:
出版日期:
2015-02-28

文章信息/Info

Title:
Study on the adsorption force field of methane on coal surface molecules
文章编号:
1672-9315(2015)01-0096-04
作者:
杨华平李 明
西安科技大学 理学院,陕西 西安 710054
Author(s):
YANG Hua-pingLI Ming
College of Sciences,Xi'an University of Science and Technology,Xi'an 710054,China
关键词:
密度泛函 吸附模型 平衡结构 密立根电荷
Keywords:
density function theory absorption model equilibrium structure mulliken charges
分类号:
TD 82
DOI:
10.13800/j.cnki.xakjdxxb.2015.0116
文献标志码:
A
摘要:
采用密度泛函理论DFT方法,建立煤大分子骨架模型,并以范德华力作用半径为边界条件,构建煤大分子对CH4分子吸附的量子动力学模型,在6-311G++基组上对煤大分子骨架模型和吸附模型结构进行优化,通过密立根电荷量分析了煤大分子表面的吸附空位,以及甲烷气体分子从游离态到吸附态的物理结构和特性变化。研究结果表明,煤表面分子和甲烷分子之间的吸附力场主要是静电场,甲烷分子在吸附过程中被极化,产生电偶极矩,C-H分子键长增大,吸附质和吸附剂之间的范德华力主要是诱导力和色散力以及甲烷分子被极化后的取向力,煤大分子表面的吸附空位可以通过煤大分子中各原子的密立根电荷量分析定量确定,通过模型结构优化发现,同一吸附空位可以对应多种甲烷分子吸附平衡结构,煤对甲烷分子的吸附为多分子层吸附。
Abstract:
The coal molecule model and the absorption model of coal and methane were established and optimized according to Van der Walls force with density function theory of 6-311G++ sets,the physical structure and molecular electric changes of methane molecules were analyzed from the free state to the absorption state,the adsorption site on the surface of coal can be determined by the mulliken charges of the coal molecule.The results show that the force field between the adsorbed methane molecular and coal surface molecules is mainly electrostatic field,the methane molecules are polarized with the electric dipole moment in the adsorption process,and its bond length increases.The adsorption force between the adsorbate and adsorbent is mainly induced forces,dispersion forces and orientation force,the adsorption site on the surface of coal may be quantitatively checked by the mulliken charges analysis.The optimization results also reveal the same adsorption site can correspond to multiple adsorption equilibrium structure of methane,which means the absorption between the coal and methane is multilayer adsorption.

参考文献/References:

[1] 周世宁,林柏泉.煤层瓦斯赋存与流动理论[M].北京:煤炭工业出版社,1999. ZHOU Shi-ning,LIN Bo-quan.The theory of gas flow and storage in coal seams[M].Beijing:China Coal Industry Press,1999.
[2] 姜永东,鲜学福,易 俊,等.声震法促进煤中瓦斯气解吸规律的试验及机理[J].煤炭学报,2008,33(6):675-680. JIANG Yong-dong,XIAN Xue-fu,YI Jun,et al.Experimental and mechanical on the features of ultrasonic vibration stimulating the desorption of methane in coal[J].Journal of China Coal Society,2008,33(6):675-680.
[3] 易 俊,姜永东,鲜学福.在交变电场声场作用下煤解吸吸附瓦斯特性分析[J].中国矿业,2005,14(5):70-73. YI Jun,JIANG Yong-dong,XIAN Xue-fu.The research on the traits of the absorption and desorption of coal to gas in alternating field or sound field electric[J].China Mining Magazine,2005,14(5):70-73.
[4] 曾社教,马东民,王鹏刚.温度变化对煤层气解吸效果的影响[J].西安科技大学学报,2009,29(4):449-453. ZENG She-jiao,MA Dong-min,WANG Peng-gang.Effect of temperature changing on desorption of coalbed methane[J].Journal of Xi'an University of Science and Technology,2009,29(4):449-453.
[5] 赵 勇,李树刚,潘宏宇.低频振动对煤解吸吸附瓦斯特性研究[J].西安科技大学学报,2012,32(6):682-685. ZHAO Yong,LI Shu-gang,PAN Hong-yu.Gas desorption and adsorption characteristics of coal sample on low-frequency vibrating[J].Journal of Xi'an University of Science and Technology,2012,32(6):682-685.
[6] 聂百胜,何学秋,王恩元,等.电磁场影响煤层甲烷吸附的机理研究[J].天然气工,2004,24(10):32-34. NIE Bai-sheng,HE Xue-qiu,WANG En-yuan,et al.Research on the mechanisms of the inlluence of electromagnetic field on coal bed methane adsorption[J].Natural Gas Industry,2004,24(10):32-34.
[7]HE Xue-qiu,LIU Ming-ju,WANG En-yuan.Characteristics of gas-adsorption of coal in an electromagnetic field[C]//In:Balkma A A ed.Proceedings of the 96' International Symposium on Mining Seience and Technology,Xuzhou:Rotterdam.
[8] 刘保县,熊德国,鲜学福.电场对煤瓦斯吸附渗流特性的影响[J].重庆大学学报,2006,29(2):83-85. LIU Bao-xian,XIONG De-guo,XIAN Xue-fu.Adsorption and seepage characteristics of coal to methane under electric field[J].Journal of Chongqing University,2006,29(2):83-85.

备注/Memo

备注/Memo:
通讯作者:杨华平(1977-),男,陕西洛南人,博士,讲师,E-mail:yanghp@sust.edu.cn
更新日期/Last Update: 2015-01-15