离子对CO2-盐水系统界面特性的影响

doi:10.11949/j.issn.0438-1157.20160771

化工学报 ›› 2017, Vol. 68 ›› Issue (1): 223-229.DOI: 10.11949/j.issn.0438-1157.20160771

离子对CO₂-盐水系统界面特性的影响

季佳圆, 赵伶玲, 李偲宇

东南大学能源与环境学院, 能源热转换及其过程测控教育部重点实验室, 江苏南京 210096

收稿日期:2016-06-02 修回日期:2016-09-30 出版日期:2017-01-05 发布日期:2017-01-05
通讯作者: 赵伶玲
基金资助:
国家自然科学基金项目（51106027）。

Ion effect on interfacial properties of CO₂-brine system

JI Jiayuan, ZHAO Lingling, LI Siyu

Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy & Environment, Southeast University, Nanjing 210096, Jiangsu, China

Received:2016-06-02 Revised:2016-09-30 Online:2017-01-05 Published:2017-01-05
Contact: 10.11949/j.issn.0438-1157.20160771
Supported by:
supported by the National Natural Science Foundation of China (51106027).

摘要/Abstract

摘要：

应用分子动力学模拟的方法对不同浓度及组分比例的CO₂-NaCl、CO₂-CaCl₂和CO₂-（NaCl+CaCl₂）等CO₂-盐水系统的界面张力进行了研究，从分子层面上分析了不同种类的盐离子对界面张力的影响。结果表明，盐离子的存在会增加CO₂-纯水的界面张力，界面张力增量主要由阳离子电荷数导致，其余则由阳离子兰纳-琼斯势参数、原子质量等原子特性参数引起；3种系统的界面张力增量均与离子强度呈线性关系，且其曲线的斜率和盐溶液种类无关，为IFT预测提供理论指导。

关键词: CO₂-盐水系统, 界面张力, 分子模拟, 原子特性参数, 离子强度

Abstract:

Interfacial tension of CO₂-NaCl, CO₂-CaCl₂ and CO₂-(NaCl+CaCl₂) solution systems was studied at different salt concentration and ratio by molecular dynamics simulation, in order to understand influence of different salt ions at molecular level.The results showed that the presence of salt ions increased interfacial tension between CO₂ and water, which majority was caused by number of cationic charges and the rest was by cation atomic properties such as Lennard Jones potential parameters and atomic mass.The interfacial tension increment of these three systems were all linearly dependent on ionic strength, but the slope had no relationship to types of salt solutions.This founding would provide theoretical guidance for IFT prediction.

Key words: CO₂-brine system, interfacial tension, molecular simulation, atomic characteristic parameter, ionic strength

中图分类号:

TQ021.2

季佳圆, 赵伶玲, 李偲宇. 离子对CO₂-盐水系统界面特性的影响[J]. 化工学报, 2017, 68(1): 223-229.

JI Jiayuan, ZHAO Lingling, LI Siyu. Ion effect on interfacial properties of CO₂-brine system[J]. CIESC Journal, 2017, 68(1): 223-229.

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离子对CO₂-盐水系统界面特性的影响

Ion effect on interfacial properties of CO₂-brine system

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