表面活性剂复配增效体系中油水界面分子排布行为的研究
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- 英文论文题名：Study of the oil-water interfacial molecular array behaviors of the mixed surfactants systems
- 论文作者：赵会 ; 白艳云 ; 李英
- 英文论文作者：Hui Zhao ; Yanyun Bai ; Ying Li ; Key Lab for Colloid and Interface Chemistry of State Education Ministry ; Shandong University ; China Research Institute of Daily Chemical Industry
- 年：2016
- 作者机构：山东大学化学与化工学院胶体与界面教育部重点实验室;中国日用化学研究院;
- 论文关键词：烷基糖苷 ; 界面排布行为 ; 超低张力机制 ; 分子动力学模拟 ; 量化计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第三十一分会：胶体与界面化学
- 语种：中文
- 分类号：O647.2
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第三十一分会 ; 胶体与界面化学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：213k
- 原文格式：D
- 会议级别：全国
摘要
本文将分子动力学模拟(MD)与量化计算结合,对基于烷基糖苷(APG)的表面活性剂复配体系的界面分子行为和性能进行了研究。结果表明,APG分子在界面的特殊吸附行为使其界面密度较低,界面效能受到限制。与其他表面活性剂组成二元复合体系时,APG与SDS存在竞争吸附,没有复配增效作用;APG与DTAB可在油水界面共吸附,但分子间相互作用较弱,增效作用不明显。APG/SDS/DTAB三元复配体系的界面活性随配比改变,能在很大配比范围内将界面张力降至超低。通过改进传统的MD方法实现了对超低张力体系界面分子行为的描述,并结合量化计算,探讨了该复配体系的增效机制。结果表明,分子间极强的相互作用使复合体系在界面上致密排列,界面生成能大幅度降低,界面活性显著提高。根据最低界面生成能确定复合体系的最佳组成,经体相预组装形成的混合胶束溶液,在极低的浓度下即可取得超低界面张力。本文的研究对揭示超低张力体系的关键增效机制以及对其进行定量化分析有着重要意义。
In this paper,the interfacial molecular array behaviors and the performance of the mixed surfactant systems based on APGs were studied.It was found that single APGs and its binary mixtures don't have ideal interfacial activities.For ternary mixtures of C_(10)-APG/DTAB/SDS,the interfacial activities varied with different surfactant proportions,and the IFTs can achieve to ultra-low level in a wide mixture ratio range.The MD method was modified to investigate the interfacial molecular behaviors of the ultra-low IFT systems and the mechanism was also explore by quantum chemistry calculations.It was found that the inter-molecular strong interactions make the molecules of the mixed systems compact closely at the interface and decrease the interface formation energy dramatically,which enhance the interfacial activity significantly.According to the lowest interface formation energy,the optimum formulation is determined,which achieves ultra-low IFT at very low concentration.This study is of great importance to explore the mechanism of the ultra-low IFT systems as well as its quantitative analyzations.
In this paper,the interfacial molecular array behaviors and the performance of the mixed surfactant systems based on APGs were studied.It was found that single APGs and its binary mixtures don't have ideal interfacial activities.For ternary mixtures of C_(10)-APG/DTAB/SDS,the interfacial activities varied with different surfactant proportions,and the IFTs can achieve to ultra-low level in a wide mixture ratio range.The MD method was modified to investigate the interfacial molecular behaviors of the ultra-low IFT systems and the mechanism was also explore by quantum chemistry calculations.It was found that the inter-molecular strong interactions make the molecules of the mixed systems compact closely at the interface and decrease the interface formation energy dramatically,which enhance the interfacial activity significantly.According to the lowest interface formation energy,the optimum formulation is determined,which achieves ultra-low IFT at very low concentration.This study is of great importance to explore the mechanism of the ultra-low IFT systems as well as its quantitative analyzations.
引文
[1]Li,C.;Li,Y.;Yuan,R.;Lv,W.Langmuir.2013,29:5418
[2]Abel,S.;Dupradeau,F.-Y.;Raman,E.P.;Mac Kerell,A.D.;Marchi,M.J.Phys.Chem.B.2011,15:487
[2]Abel,S.;Dupradeau,F.-Y.;Raman,E.P.;Mac Kerell,A.D.;Marchi,M.J.Phys.Chem.B.2011,15:487