1-乙烯基-1,2,4-三唑在Au(111)表面的表面覆盖度和吸附特性：分子动力学研究
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.
作者信息
Meltonyan Ashot V, Poghosyan Armen H, Sargsyan Serzhik H
机构信息
International Scientific-Educational Center of National Academy of Sciences, M. Baghramyan Ave. 24d, 0019, Yerevan, Armenia.
National Polytechnic University of Armenia, Teryan 105, 0009, Yerevan, Armenia.
出版信息
J Mol Model. 2023 Sep 15;29(10):316. doi: 10.1007/s00894-023-05722-1.
CONTEXT
The adsorption of 1-vinyl-1,2,4-triazole monomers on Au(111) surface was investigated via molecular dynamics method. Our results indicate that the surface coverage varied depending on the concentration of the monomers. Specifically, as the concentration of the monomers increased, the surface coverage also increased. At the highest concentrations, we observed up to 73% coverage of the metal surface. We show that the 1-vinyl-1,2,4-triazole monomers display a strong adsorption on gold surface, and the monomer binds to metal surface via heterocyclic pyridine-like nitrogen, and the distance between near nitrogen to gold is estimated to be 0.25 nm. Note that upon the concentration increase, we track the different layers of adsorption.
METHOD
The 1-vinyl-1,2,4-triazole (VT) molecule was created using online resources of MOLVIEW. The Au {111} facet was taken from our previous simulation, and as a force field, the CHARMM-GOIP concept was used. As a water model, the SPC approach was used. The latest version of GROMACS with GPU support was used. The snapshots were generated with the VMD package.
背景
通过分子动力学方法研究了1-乙烯基-1,2,4-三唑单体在Au(111)表面的吸附情况。我们的结果表明，表面覆盖率随单体浓度的变化而变化。具体而言，随着单体浓度的增加，表面覆盖率也增加。在最高浓度下，我们观察到金属表面覆盖率高达73%。我们表明，1-乙烯基-1,2,4-三唑单体在金表面表现出强烈的吸附作用，单体通过类似吡啶的杂环氮与金属表面结合，近氮原子与金之间的距离估计为0.25纳米。注意，随着浓度的增加，我们跟踪了不同的吸附层。
方法
1-乙烯基-1,2,4-三唑（VT）分子是使用MOLVIEW的在线资源创建的。Au{111}晶面取自我们之前的模拟，作为力场，使用了CHARMM-GOIP概念。作为水模型，使用了SPC方法。使用了支持GPU的最新版本的GROMACS。快照是用VMD软件包生成的。
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