Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid

doi:10.1007/s40242-013-2301-x

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (3): 545-550.doi: 10.1007/s40242-013-2301-x

Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid

KONG Chui-peng, ZHANG Hong-xing, ZHAO Zeng-xia, ZHENG Qing-chuan

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

收稿日期:2012-08-13 修回日期:2012-09-06 出版日期:2013-06-01 发布日期:2013-05-15
通讯作者: ZHANG Hong-xing, E-mail: zhanghx@jlu.edu.cn E-mail:zhanghx@jlu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No.20973076) and the Fund of China Scholarship Council(No. 2010617085).

Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid

KONG Chui-peng, ZHANG Hong-xing, ZHAO Zeng-xia, ZHENG Qing-chuan

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2012-08-13 Revised:2012-09-06 Online:2013-06-01 Published:2013-05-15
Contact: Hong-Xing ZHANG E-mail:zhanghx@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.20973076) and the Fund of China Scholarship Council(No. 2010617085).

摘要/Abstract

摘要：

Compression isotherm for stearic acid was obtained by means of molecular dynamic simulation and compared to experimentally measured values for the Langmuir monolayers. Compared to the previous simulation, the present simulation has provided a method to reproduce the compression of the monolayer. The result is consistent with other experimental results. By analyzing the alkyl tails, the configuration of stearic acid molecules during the compression process was studied and a uniform monolayer was obtained after compression. Stearic acid molecules were observed to form fine organized monolayer from completely random structure. Hexatic order of the arrangement has been identified for the distribution of stearic acid molecules in the monolayer. At the end of the compression, the stearic acid molecules were tightly packed in the gap of two other molecules. At last, the hydrogen bonds in the system were analyzed. The main hydrogen bonds were from stearic acid-water interaction and their intensities constantly decreased with the decreased of surface area per molecule. The weak hydrogen bond interaction between stearic acid molecules may be the reason of easy collapse.

关键词: Stearic acid, Monolayer, Molecular dynamics

Abstract:

Key words: Stearic acid, Monolayer, Molecular dynamics

KONG Chui-peng, ZHANG Hong-xing, ZHAO Zeng-xia, ZHENG Qing-chuan. Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid[J]. 高等学校化学研究, 2013, 29(3): 545-550.

KONG Chui-peng, ZHANG Hong-xing, ZHAO Zeng-xia, ZHENG Qing-chuan. Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid[J]. Chemical Research in Chinese Universities, 2013, 29(3): 545-550.

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Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid

Molecular Dynamic Studies on Langmuir Monolayers of Stearic Acid

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