十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟

引用本文: 赵二正, 彭同江, 孙红娟, 刘波, 姬广富. 十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟[J]. 无机化学学报, 2015, (3): 485-492. doi: 10.11862/CJIC.2015.081 shu

Citation: ZHAO Er-Zheng, PENG Tong-Jiang, SUN Hong-Juan, LIU Bo, JI Guang-Fu. Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide[J]. Chinese Journal of Inorganic Chemistry, 2015, (3): 485-492. doi: 10.11862/CJIC.2015.081 shu

十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟

赵二正 ^1, ,
彭同江 ^{1,2,
,} ,
孙红娟 ^1, ,
刘波 ^1, ,
姬广富 ^3,

1.
1 西南科技大学固体废物处理与资源化教育部重点实验室, 绵阳 621010;
2.
2 西南科技大学分析测试中心, 绵阳 621010;
3.
3 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国防重点实验室, 绵阳 621900

通讯作者: 彭同江 tjpeng@swust.edu.cn

基金项目:
国家自然科学基金(No.41272051) (No.41272051)

西南科技大学博士基金(No.11ZX7135)资助项目。 (No.11ZX7135)

摘要: 利用分子模拟方法研究了十六烷基三甲基溴化铵(C₁₆TAB)分子数对C₁₆TAB/GO插层复合物的结构变化, 探讨了C₁₆TAB在GO层间的排列方式, 并通过实验数据进行验证。模拟结果表明, 优化后GO结构模型的层间距为0.849 nm;C₁₆TAB/GO插层复合物的层间距随着C₁₆TAB分子数的增加呈5个阶梯状逐渐增大, 层间距分别为1.56、1.98、2.33、2.76和3.40 nm, 插层饱和时C₁₆TAB分子达到28个。实验结果显示, 随着C₁₆TAB分子数的增加, C₁₆TAB/GO插层复合物的层间距逐渐增大, 插层饱和时为3.40 nm, 实验结果与模拟结果能够很好地吻合。C₁₆TAB在GO层间可能的排列方式为1~5层平躺排列或单层平躺、单层倾斜和单层直立, 从能量和结构的角度探明了C₁₆TAB在GO层间的最优排列为1~5层平躺排列。

关键词:

十六烷基三甲基溴化铵;氧化石墨;分子模拟;层间距;排列方式

English

Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide

1.
1 Key Laboratory of Solid Waste Treatment and Resource Recycle, Southwest University of Science and Technology, Ministry of Education, Mianyang, Sichuan 621010, China;
2.
2 Center of Analysis and Test, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China;
3.
3 National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, Sichuan 621900, China

Corresponding author: 彭同江 tjpeng@swust.edu.cn

Received Date: 27 August 2014
Fund Project:
国家自然科学基金(No.41272051)

西南科技大学博士基金(No.11ZX7135)资助项目。

Abstract: The structure changes of C₁₆TAB/GO intercalation compounds about the number of cetyl trimethyl ammonium bromide(C₁₆TAB) molecules were investigated by molecular simulation method. The arrangement modes of C₁₆TAB molecules in the interlayer of GO were discussed, and the simulation results were verified by the experimental data. The simulation results show that the layer spacing of the structural model of GO is 0.849 nm; the layer spacing of C₁₆TAB/GO intercalation compounds increases gradually by five ladderlike style with the increase of the number of C₁₆TAB molecules. The layer spacing of each ladder are 1.56, 1.98, 2.33, 2.76 and 3.40 nm, and the number of C₁₆TAB molecules is up to 28 when the intercalation is saturated. The experimental results show that the layer spacing of C₁₆TAB/GO intercalation compounds increases gradually with the increase of the number of C₁₆TAB molecules and the saturation value is 3.40 nm, so the experimental results are in good agreement with simulation results. The possible arrangement modes of C₁₆TAB molecules in the interlayer of GO are 1~5 layers lateral arrangement or lateral monolayer, paraffin-type monolayer and vertical monolayer, and the optimal arrangement modes of C₁₆TAB molecules in the interlayer of GO are 1~5 layers lateral arrangement according to the result of energy and structure.

Key words:

cetyl trimethyl ammonium bromide;graphite oxide;molecular simulation;layer spacing;arrangement mode

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟

通讯作者: 彭同江 tjpeng@swust.edu.cn

English

Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide

Corresponding author: 彭同江 tjpeng@swust.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

十六烷基三甲基溴化铵插层氧化石墨结构的分子模拟

通讯作者: 彭同江 tjpeng@swust.edu.cn

English

Molecular Simulation of Structure of Cetyl Trimethyl Ammonium Bromide Intercalated Graphite Oxide

Corresponding author: 彭同江 tjpeng@swust.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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