两种不同极性有机小分子在方解石(104)面吸附的密度泛函研究

doi:10.19596/j.cnki.1001-246x.8027

计算物理 ›› 2020, Vol. 37 ›› Issue (2): 221-230.DOI: 10.19596/j.cnki.1001-246x.8027

两种不同极性有机小分子在方解石(104)面吸附的密度泛函研究

柴汝宽¹, 刘月田¹, 杨莉², 张艺馨³, 辛晶¹, 马晶¹

1. 中国石油大学(北京)油气资源与探测国家重点实验室, 北京 102249;
2. 中海石油(中国)有限公司北京研究中心开发研究院, 北京 100028;
3. 俄克拉荷马大学石油与地质工程学院, 美国奥克拉荷马州诺曼市 73019

收稿日期:2018-12-18 修回日期:2019-01-23 出版日期:2020-03-25 发布日期:2020-03-25
通讯作者: 刘月田(1965-),博士,博士生导师,教授,从事油气藏开发及提高采收率机理研究,E-mail:lyt51@163.com
作者简介:柴汝宽(1993-),硕士研究生,主要从事提高采收率和计算化学交叉研究,E-mail:rukuan_edu@163.com
基金资助:
国家科技重大专项（2017ZX05032004-002）、国家重点基础研究发展计划（973计划）（2015CB250905）、中国石油重大科技专项（2017E-0405）资助项目

Adsorption Mechanism of Two Organic Molecules with Different Polarities on Calcite (104) Surface: Density Functional Theory Study

CHAI Rukuan¹, LIU Yuetian¹, YANG Li², ZHANG Yixin³, XIN Jing¹, MA Jing¹

1. SKL Petroleum Resources and Prospecting, China University of Petroleum, Beijing 102249, China;
2. Development Research Department, China National Offshore Oil Corporation Research Institute, Beijing 100028, China;
3. School of Petroleum and Geological Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA

Received:2018-12-18 Revised:2019-01-23 Online:2020-03-25 Published:2020-03-25

摘要/Abstract

摘要： 利用密度泛函理论研究苯甲酸和甲苯两种不同极性的有机小分子在方解石（104）面的吸附特征，分析极性对有机小分子吸附的影响.结果表明：苯甲酸趋向于以分子态、单齿吸附模式倾斜吸附于方解石（104）面，吸附能为-1.394 eV；甲苯平行吸附于方解石（104）面，吸附能为-0.362 eV.有机小分子吸附于方解石（104）面过程中体系的几何结构和电子结构发生明显变化.苯甲酸分子几何结构变化幅度远大于甲苯.苯甲酸与方解石（104）面之间形成Ca-O离子键和H-O共价键，甲苯与方解石（104）面之间仅存在微弱的氢键相互作用.苯甲酸和甲苯等两种不同极性有机小分子在方解石（104）面的吸附特征和吸附机理存在较大的差异，苯甲酸分子的吸附强度远高于甲苯.本文揭示了不同极性有机小分子在方解石（104）面的吸附机理，为提高油藏采收率和矿物浮选等工程问题提供理论依据.

关键词: 密度泛函理论, CaCO₃(104)表面, 有机小分子, 吸附机理

Abstract: Density functional theory was employed to explore adsorption mechanism of benzoic acid and toluene molecules on calcite surface, and to analyze influence of polarity on the adsorption. It showed that benzoic acid was tilted adsorbed on CaCO₃(104) surface in the form of undissociated molecules and in monodentate mode, while toluene was parallel adsorbed. Geometrical structure of organic molecules changed significantly during the adsorption, in which the deformation of benzoic acid was much greater than that of toluene. Meanwhile, electronic structure of the adsorption system was also changed. During the adsorption of benzoic acid, Ca-O ionic bond and H-O covalent bond were formed. However, there was only weak hydrogen bond between toluene and CaCO₃(104) surface. Obviously, adsorption intensity of benzoic acid (polar molecule) on CaCO₃(104) surface is greater than that of toluene (non-polar molecule). It provided theoretical support for EOR and mineral flotation engineering.

Key words: density functional theory, CaCO₃(104) surface, organic molecules, adsorption mechanism

中图分类号:

O647

柴汝宽, 刘月田, 杨莉, 张艺馨, 辛晶, 马晶. 两种不同极性有机小分子在方解石(104)面吸附的密度泛函研究[J]. 计算物理, 2020, 37(2): 221-230.

CHAI Rukuan, LIU Yuetian, YANG Li, ZHANG Yixin, XIN Jing, MA Jing. Adsorption Mechanism of Two Organic Molecules with Different Polarities on Calcite (104) Surface: Density Functional Theory Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(2): 221-230.

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两种不同极性有机小分子在方解石(104)面吸附的密度泛函研究

Adsorption Mechanism of Two Organic Molecules with Different Polarities on Calcite (104) Surface: Density Functional Theory Study

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