粗粒化分子动力学模拟香精分子对SDS自组装过程的影响
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- 英文论文题名：Surface-Bulk Impact of Fragrance Molecules on the Self-Assembly of SDS using Coarse-Grained Molecular Dynamics
- 论文作者：杨春炜 ; 吴量 ; 唐海秋 ; 赵立峰 ; 孙淮
- 英文论文作者：Chunwei Yang ; Liang Wu ; Haiqiu Tang ; Lifeng Zhao ; Huai Sun ; School of Chemistry and Chemical Engineering ; Shanghai Jiao Tong University ; P&G Technology (Beijing) Ltd. Co
- 年：2016
- 作者机构：上海交通大学化学化工学院;北京宝洁技术有限公司;
- 论文关键词：香精 ; 表面活性剂 ; 粗粒化 ; 自组装
- 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-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TQ651
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 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：387k
- 原文格式：D
- 会议级别：全国
摘要
采用粗粒化分子动力学~1模拟8种常用的香精分子,通过拟合对径向分布函数、密度、表面张力、油水分配系数和平均力势,参数化粗粒化模型。为了研究香精分子对于自组装过程的效应,建立了三种不同的溶液模型。通过随机分布模型,我们发现所有的香精分子都能够加速早期聚合过程,并且平衡后溶液中游离的香精数量与NMR实验2结果相近;采用热力学积分法预测了香精对于胶束组成大小的影响,发现亲油性香精对组成影响比亲水性香精大,该现象与ζ电势~2结果一致;通过预置胶束模型,发现亲油性香精倾向于分布在胶束内部,而亲水性香精则更多地分布在外侧,同时建立胶束尺寸与Log P的关系,与SAXS实验~2结果基本一致,而胶束形貌则更多地取决于香精分子的体积。
Eight common fragrance molecules within a wide range of Log P have been studied by coarse-grained molecular dynamics. To parameterize the coarse-grained model, pair radial distribution function is used to determine bonded interaction, and density, surface tension, oil-water partition coefficient and potential of mean force are fitted for non-bonded interaction. In order to investigate the effect of fragrance on surfactant self-assembly, three bulk models were simulated. We found all fragrance molecules can accelerate aggregation process in early stage and free fragrances in solution show similar result with NMR experiment. The size of micelle with fragrance molecules is predicted using thermodynamic integration method to indicate the size effect for different kinds of fragrance molecules, which is also similar with ζ-potential measurement. The clear result that hydrophobic fragrance molecules prefer to locate in the core region of micelle is observed using the last model. The micelle dimension is related to Log P which is agreed well with SAXS experiment and micelle morphology is mainly determined by molecular volume except one special fragrance molecule.
Eight common fragrance molecules within a wide range of Log P have been studied by coarse-grained molecular dynamics. To parameterize the coarse-grained model, pair radial distribution function is used to determine bonded interaction, and density, surface tension, oil-water partition coefficient and potential of mean force are fitted for non-bonded interaction. In order to investigate the effect of fragrance on surfactant self-assembly, three bulk models were simulated. We found all fragrance molecules can accelerate aggregation process in early stage and free fragrances in solution show similar result with NMR experiment. The size of micelle with fragrance molecules is predicted using thermodynamic integration method to indicate the size effect for different kinds of fragrance molecules, which is also similar with ζ-potential measurement. The clear result that hydrophobic fragrance molecules prefer to locate in the core region of micelle is observed using the last model. The micelle dimension is related to Log P which is agreed well with SAXS experiment and micelle morphology is mainly determined by molecular volume except one special fragrance molecule.
引文
[1]Le Bard D.N.,Levine B.G.,Mertmann P.,et al.Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units.Soft Matter 2012,8(8),2385-2397.
[2]Fan Y.,Tang H.,Strand R.,et al.Modulation of partition and localization of perfume molecules in sodium dodecyl sulfate micelles.Soft matter 2016.
[2]Fan Y.,Tang H.,Strand R.,et al.Modulation of partition and localization of perfume molecules in sodium dodecyl sulfate micelles.Soft matter 2016.