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[1]颜梦秋,杨晓宁.表面活性剂对CO2中表面润湿的分子动力学模拟[J].南京工业大学学报(自然科学版),2013,35(05):13-18.[doi:10.3969/j.issn.1671-7627.2013.05.003]
 YAN Mengqiu,YANG Xiaoning.Molecular dynamics simulation of effects of surfactant on surface wettability in CO2 environment[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2013,35(05):13-18.[doi:10.3969/j.issn.1671-7627.2013.05.003]
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表面活性剂对CO2中表面润湿的分子动力学模拟()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
35
期数:
2013年05期
页码:
13-18
栏目:
出版日期:
2013-09-20

文章信息/Info

Title:
Molecular dynamics simulation of effects of surfactant on surface wettability in CO2 environment
文章编号:
1671-7627(2013)05-0013-06
作者:
颜梦秋杨晓宁
南京工业大学 化学化工学院,江苏 南京 210009
Author(s):
YAN MengqiuYANG Xiaoning
College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
关键词:
分子动力学模拟 表面活性剂 润湿性 CO2
Keywords:
molecular dynamics simulation surfactant wettability carbon dioxide(CO2)
分类号:
TQ028.8
DOI:
10.3969/j.issn.1671-7627.2013.05.003
文献标志码:
A
摘要:
通过分子模拟方法,研究稠密CO2溶剂中,全氟聚醚表面活性剂对水在3种不同亲水表面的润湿性的影响。结果表明:对于疏水性表面,表面活性剂部分取代存在于水滴和表面之间的CO2分子; 对于弱亲水性表面,表面活性剂的加入使得水滴基本脱离表面; 而在强亲水表面上,表面活性剂的加入增大水滴的接触角,减弱表面润湿性。同时进一步分析表面活性剂在水/CO2界面处的密度分布。总之,在稠密CO2溶剂中,表面活性剂能够改善表面的润湿性,这将有利于表面上亲水物质的脱除。
Abstract:
In the present of CO2 fluid, molecular dynamics simulations were performed to investigate the effects of perfluoropolyether ammonium carboxylate surfactant(C11F23O4COO-NH+4)on the wetting behavior of solid surfaces. The obtained liquid/vapor contact line indicated that the surfactant could partially replace the interfacial CO2 molecules, which resided in the solid/liquid interfacial region on hydrophobic surface. For a weak hydrophilic surface, the addition of surfactant almost made the droplet lose contact with the surface, while on a strong hydrophilic surface,the surfactants enhanced the droplet contact angle and weakened the surface wettability. The height of the center of mass of the droplet, as a function of simulation time, further showed the wetting behavior of the water droplet. The component distributions of surfactant could be seen in the density profiles of water, and surfactant headgroup and tail. It was demonstrated that the surfactant could well improve the wettability of the surface in dense CO2, thus it was in favor of the removal of the hydrophilic substance.

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备注/Memo

备注/Memo:
收稿日期:2012-06-12
基金项目:国家自然科学基金(21176113,20976079); 江苏省自然基金(BK2009359)
作者简介:颜梦秋(1988—),女,江苏连云港人,硕士生,主要研究方向为分子模拟; 杨晓宁(联系人),教授,E-mail:yangxia@njut.edu.cn..
更新日期/Last Update: 2013-09-07