页岩中黏土矿物吸附特性分子模拟

doi:10.11949/j.issn.0438-1157.20141766

化工学报 ›› 2015, Vol. 66 ›› Issue (6): 2118-2122.DOI: 10.11949/j.issn.0438-1157.20141766

页岩中黏土矿物吸附特性分子模拟

孙仁远¹, 张云飞¹, 范坤坤¹, 史永宏², 杨世凯¹

1. 中国石油大学华东石油工程学院, 山东青岛 266580;
2. 中国石油大学华东计算机与通信工程学院, 山东青岛 266580

收稿日期:2014-11-30 修回日期:2015-03-02 出版日期:2015-06-05 发布日期:2015-03-25
通讯作者: 孙仁远
基金资助:
国家自然科学基金重点项目(51234007);长江学者和创新团队发展计划项目(IRT1294);中国石油科技创新基金研究项目(2011D-5006-0210);中国石油大学(华东)研究生创新工程资助项目(YCX2014014)。

Molecular simulations of adsorption characteristics of clay minerals in shale

SUN Renyuan¹, ZHANG Yunfei¹, FAN Kunkun¹, SHI Yonghong², YANG Shikai¹

1. School of Petroleum Engineering, China University of Petroleum, Qingdao 266580, Shandong, China;
2. School of Computer & Communication Engineering, China University of Petroleum, Qingdao 266580, Shandong, China

Received:2014-11-30 Revised:2015-03-02 Online:2015-06-05 Published:2015-03-25
Supported by:
supported by the Key Program of National Natural Science Foundation of China (51234007), the Program for Changjiang Scholars and Innovative Research Team of China (IRT1294), the CNPC Innovation Foundation (2011D-5006-0210) and the Foundation of Graduate Student Innovation Project of China University of Petroleum (YCX2014014).

摘要/Abstract

摘要：

页岩的吸附解吸特性对页岩气资源开发具有重要意义。为深入了解页岩中黏土矿物微观吸附机理, 利用Material Studio 分子模拟软件构建了伊利石、蒙脱石和高岭石3种黏土矿物分子模型, 采用巨正则Monte Carlo(GCMC)方法对3种模型的等温吸附量和吸附热进行了模拟计算。研究表明, 在相同温度和压力条件下3种黏土矿物对CH₄分子的吸附量大小顺序是伊利石>蒙脱石>高岭石;随压力增大3种黏土矿物对CH₄分子的吸附量均有所增加, 而且伊利石和蒙脱石对CH₄分子的吸附量对压力变化更为敏感;3种黏土矿物的等量吸附热均小于42 kJ·mol^-1, 对CH₄的吸附为物理吸附;随着温度的升高, CH₄分子的吸附热和吸附量均减小。

关键词: 页岩, 黏土矿物, Monte Carlo模拟, 分子模拟, 吸附

Abstract:

The adsorption and desorption characteristics of shale is very important for the development of shale gas. For the sake of thorough understanding the adsorption mechanism in micro-scale view for clay minerals in the shale, three molecular models including illite, montmorillonite and kaolinite were established by using molecular simulation software Material Studio, the grand canonical Monte Carlo (GCMC) method was used for the calculation of isotherm adsorption capacity and adsorption heat. At the same temperature and pressure, isotherm adsorption capacity of CH₄in three clay minerals was in the sequence below: illite>montmorillonite>kaolinite. With the increase of pressure, the isotherm adsorption capacity of CH₄ in three clay minerals increased, and CH₄ adsorption in illite, montmorillonite was more sensitive to pressure changes than that in kaolinite. The heat of adsorption of three clay minerals were less than 42 kJ·mol^-1, proving that adsorption of CH₄ was physical adsorption. With the increase of temperature, the adsorption heat of CH₄ reduced and the isotherm adsorption capacity of CH₄ was decreased, suggesting that high temperature was disadvantageous to adsorption of CH₄.

Key words: shale, clay minerals, Monte Carlo simulation, molecular simulation, adsorption

中图分类号:

TE319

孙仁远, 张云飞, 范坤坤, 史永宏, 杨世凯. 页岩中黏土矿物吸附特性分子模拟[J]. 化工学报, 2015, 66(6): 2118-2122.

SUN Renyuan, ZHANG Yunfei, FAN Kunkun, SHI Yonghong, YANG Shikai. Molecular simulations of adsorption characteristics of clay minerals in shale[J]. CIESC Journal, 2015, 66(6): 2118-2122.

参考文献 21

[1]	Zhang Kang (张抗). The implications of US energy independence and shale gas revolution [J]. Sino-Global Energy (中外能源), 2012, 17 (12): 1-16.
[2]	Fun Kunkun (范坤坤), Sun Renyuan (孙仁远), Zhang Yunfei (张云飞), Zhang Zhaozhao (张召召). Study on the shale permeability test//Yao Jun. The 12th National Conference on Fluid Flow in Porous Media [C]. Qingdao: China University of Petroleum Press, 2013: 540-543.
[3]	Zhang Xiaolong (张小龙), Zhang Tongwei (张同伟), Li Yanfang (李艳芳), Yan Jianping (闫建萍), Zhang Mingjie (张铭杰), Hu Peiqing (胡沛青). Research advance in exploration and development of shale gas [J]. Lithologic Reservoirs (岩性油气藏), 2013, 25 (2): 116-122.
[4]	Ross D J K, Bustin R M. Shale gas potential of the lower Jurassic Gordondale Member, northeastern British Columbia, Canada [J]. Bulletin of Canadian Petroleum Geology, 2007, 55 (1): 51-75.
[5]	Ross D J K, Bustin R M. The importance of shale composition and pore structure upon gas storage potential of shale gas reservoirs [J]. Marine and Petroleum Geology, 2009, 26 (6): 916-927.
[6]	Zou Caineng (邹才能), Zhu Rukai (朱如凯), Bai Bin (白斌), Yang Zhi (杨智), Wu Songtao (吴松涛), Su Ling (苏玲), Dong Dazhong (董大忠), Li Xinjing (李新景). First discovery of nano-pore throat in oil and gas reservoir in China and its scientific value [J]. Acta Petrologica Sinica (岩石学报), 2011, 27 (6): 1857-1864.
[7]	Li Wuguang (李武广), Yang Shenglai (杨胜来), Chen Feng (陈峰), Dong Qian (董谦), Lou Yi (娄毅), Wang Haiyang (王海洋). The sensitivity study of shale gas adsorption and desorption with rising reservoir temperature [J]. Journal of Mineralogy and Petrology (矿物岩石), 2012, 32 (2): 115-120.
[8]	Zhang Zhiying (张志英), Yang Shengbo (杨胜波). On the adsorption and desorption trend of shale gas [J]. Journal of Experimental Mechanics (实验力学), 2012, 27 (4): 492-497.
[9]	Fan Kunkun, Sun Runyuan, Ma Zichao, Zhang Yunfei, Wei Yan, Zhang Zhaozhao. Effect of fracture parameters on desorption properties of shales [J]. Applied Mechanics and Materials, 2013, 397-400: 252-256.
[10]	Zhang Jun (张军), Zhao Weimin (赵卫民), Guo Wenyue (郭文跃), Wang Yong (王勇), Li Zhongpu (李中谱). Theoretical evaluation of corrosion inhibition performance of benzimidazole corrosion inhibitors [J]. Acta Physico-Chimica Sinica (物理化学学报), 2008, 24 (7): 1239-1244.
[11]	Li Xijian (李希建), Xu Hao (徐浩). Feasibility analysis on MC simulation in coalbed methane adsorption and desorption [J]. Coal Technology (煤炭技术), 2010, 29 (9): 84-86.
[12]	Ottiger S, Pini R, Storti G, Mazzotti M. Measuring and modeling the competitive adsorption of CO2, CH4 and N2 on a dry coal [J]. Langmuir, 2008, 24 (17): 9531-9540.
[13]	Meriaudeau P, Tuan V A, Lefebvre F, Nghiem V T, Naccache C. Isomorphous substitution of silicon in the AlPO4 framework with AEL structure: n-octane hydroconversion [J]. Microporous and Mesoporous Materials, 1998, 22 (1): 435-449.
[14]	Sainz-Diaz C I, Timon V, Botella V, Hernandez-laguna A. Isomorphous substitution effect on the vibration frequencies of hydroxyl groups in molecular cluster models of the clay octahedral sheet [J]. American Mineralogist, 2000, 85 (7): 1038-1045.
[15]	Vaia R A, Giannelis E P. Polymer melt intercalation in organically- modified layered silicates: model predictions and experiment [J]. Macromolecules, 1997, 30 (25): 8000-8009.
[16]	Sainz-Diaz C I, Timon V, Botella V, Artacho E, Hernandez-laguna A. Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: effect of octahedral cation distributions in pyrophyllite, illite, and smectite [J]. American Mineralogist, 2002, 87 (7): 958-965.
[17]	Sainz-Diaz C I, Palin E J, Dove M T, Hernandez-laguna A. Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites [J]. American Mineralogist, 2003, 88 (7): 1033-1045.
[18]	Young R A, Hewat A W. Verification of the triclinic crystal structure of kaolinite [J]. Clays and Clay Miner, 1988, 36 (3): 225-232.
[19]	Wu Wenzhong (吴文忠). Molecular simulation study of the structure of shendong inertinite and the interaction of CH4, CO2 and H2O[D]. Taiyuan: Taiyuan University of Technology, 2010.
[20]	Zhang Tianjun (张天军), Xu Hongjie (徐鸿杰), Li Shugang (李树刚), Ren Shuxin (任树鑫). The effect of temperature on adsorbing capability of coal [J]. Journal of China Coal Society (煤炭学报), 2009, 34 (6): 802-805.
[21]	Fu Xiancai (傅献彩), Shen Wenxia (沈文霞), Yao Tianyang (姚天扬), eds. Physical Chemistry (物理化学) [M]. 4th ed. Beijing: Higher Education Press, 1993.

页岩中黏土矿物吸附特性分子模拟

Molecular simulations of adsorption characteristics of clay minerals in shale

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