{"title":"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","authors":"Hatice E. Düven, Mine Ilk Capar, Alex V. Zakharov","doi":"10.1002/poc.4640","DOIUrl":null,"url":null,"abstract":"<p>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 (\n<span></span><math>\n <msub>\n <mi>C</mi>\n <mn>5</mn>\n </msub></math>) and dodecane (\n<span></span><math>\n <msub>\n <mi>C</mi>\n <mn>12</mn>\n </msub></math>) from alkanes and dodecanol (\n<span></span><math>\n <msub>\n <mi>C</mi>\n <mn>12</mn>\n </msub>\n <mi>OH</mi></math>) from alcohols with a polar hydroxyl (\n<span></span><math>\n <mo>−</mo>\n <mi>OH</mi></math>) 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 \n<span></span><math>\n <msub>\n <mi>C</mi>\n <mn>5</mn>\n </msub></math> to \n<span></span><math>\n <msub>\n <mi>C</mi>\n <mn>12</mn>\n </msub></math>, the value of the diffusion coefficient \n<span></span><math>\n <msub>\n <mi>D</mi>\n <mi>z</mi>\n </msub>\n <mfenced>\n <mrow>\n <mn>5</mn>\n <mi>CB</mi>\n </mrow>\n </mfenced></math> (or \n<span></span><math>\n <msub>\n <mi>D</mi>\n <mi>z</mi>\n </msub>\n <mfenced>\n <mrow>\n <mn>5</mn>\n <mi>OCB</mi>\n </mrow>\n </mfenced></math>), it decreases slightly, while the presence of the polar hydroxyl \n<span></span><math>\n <mo>−</mo>\n <mi>OH</mi></math> terminal group leads to a significant decrease in this diffusion coefficient of cyanobiphenyl molecules.</p>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules\",\"authors\":\"Hatice E. Düven, Mine Ilk Capar, Alex V. Zakharov\",\"doi\":\"10.1002/poc.4640\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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 (\\n<span></span><math>\\n <msub>\\n <mi>C</mi>\\n <mn>5</mn>\\n </msub></math>) and dodecane (\\n<span></span><math>\\n <msub>\\n <mi>C</mi>\\n <mn>12</mn>\\n </msub></math>) from alkanes and dodecanol (\\n<span></span><math>\\n <msub>\\n <mi>C</mi>\\n <mn>12</mn>\\n </msub>\\n <mi>OH</mi></math>) from alcohols with a polar hydroxyl (\\n<span></span><math>\\n <mo>−</mo>\\n <mi>OH</mi></math>) 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 \\n<span></span><math>\\n <msub>\\n <mi>C</mi>\\n <mn>5</mn>\\n </msub></math> to \\n<span></span><math>\\n <msub>\\n <mi>C</mi>\\n <mn>12</mn>\\n </msub></math>, the value of the diffusion coefficient \\n<span></span><math>\\n <msub>\\n <mi>D</mi>\\n <mi>z</mi>\\n </msub>\\n <mfenced>\\n <mrow>\\n <mn>5</mn>\\n <mi>CB</mi>\\n </mrow>\\n </mfenced></math> (or \\n<span></span><math>\\n <msub>\\n <mi>D</mi>\\n <mi>z</mi>\\n </msub>\\n <mfenced>\\n <mrow>\\n <mn>5</mn>\\n <mi>OCB</mi>\\n </mrow>\\n </mfenced></math>), it decreases slightly, while the presence of the polar hydroxyl \\n<span></span><math>\\n <mo>−</mo>\\n <mi>OH</mi></math> terminal group leads to a significant decrease in this diffusion coefficient of cyanobiphenyl molecules.</p>\",\"PeriodicalId\":16829,\"journal\":{\"name\":\"Journal of Physical Organic Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-06-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Organic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/poc.4640\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4640","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules
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 (
) and dodecane (
) from alkanes and dodecanol (
) from alcohols with a polar hydroxyl (
) 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
to
, the value of the diffusion coefficient
(or
), it decreases slightly, while the presence of the polar hydroxyl
terminal group leads to a significant decrease in this diffusion coefficient of cyanobiphenyl molecules.
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.