MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC
Hatice E. Düven, Mine Ilk Capar, Alex V. Zakharov
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Abstract

Molecular dynamics simulations were carried out to study the structural and diffusion properties of a cyanobiphenyl monolayer composed of pentyl cyano biphenyl (5CB) and pentyloxy cyano biphenyl (5OCB) molecules on a graphene surface coated with alkane and alcohol molecules. To investigate the diffusion properties of 5CB and 5OCB molecules on the graphene surface, the molecules of pentane ( C 5 ) and dodecane ( C 12 ) from alkanes and dodecanol ( C 12 OH) from alcohols with a polar hydroxyl ( OH) terminal functional group were chosen as orienting surfactant molecules. It was found that the diffusion ability of cyanobiphenyl molecules in a graphene substrate coated with alkane and alcohol molecules depends on the chain length of these molecules and on the presence of polar hydroxyl –OH terminal groups. With an increase in the length of alkane molecules from C 5 to C 12 , the value of the diffusion coefficient D z 5 CB (or D z 5 OCB ), it decreases slightly, while the presence of the polar hydroxyl OH terminal group leads to a significant decrease in this diffusion coefficient of cyanobiphenyl molecules.

Abstract Image

吸附在涂有烷烃和酒精分子的石墨烯表面的氰联苯分子扩散的 MD 模拟
为了研究由戊基氰基联苯(5CB)和戊基氧氰基联苯(5OCB)分子组成的氰基联苯单层在涂有烷烃和酒精分子的石墨烯表面上的结构和扩散特性,我们进行了分子动力学模拟。为了研究 5CB 和 5OCB 分子在石墨烯表面的扩散特性,研究人员选择了烷烃中的戊烷()和十二烷()分子以及醇类中带有极性羟基()末端官能团的十二醇()分子作为定向表面活性剂分子。研究发现,氰联苯分子在涂有烷烃和醇分子的石墨烯基底中的扩散能力取决于这些分子的链长以及是否存在极性羟基-OH 端基。随着烷烃分子链长(或)的增加,扩散系数(或)略有下降,而极性羟基末端基团的存在会导致氰联苯分子的扩散系数显著下降。
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来源期刊
CiteScore
3.60
自引率
11.10%
发文量
161
审稿时长
2.3 months
期刊介绍: The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
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