Abstract

This work is the continuation of our previous modeling results, where small polymeric unit adsorption properties on gold surface had been studied. In this report, the conformational features of long poly (vinylimidazole) (PVI) molecule on Au{111} facet has been examined by molecular dynamics method. We show that the long polymer binds to gold surface and more than 50% monomers are adsorbed on gold layer, where the adsorption energy value is estimated to be ~62.9 kJ/mol⁻¹_. Discussing the conformational aspects and statistics, Kuhn length, persistence length and characteristic ratio of polymeric chain have been determined and compared with literature results. It is stated that both for freely jointed chain and freely rotating chain models the characteristic ratio is ~3.5.

中文翻译：

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金表面吸附的聚（乙烯基咪唑）的构象：分子动力学研究

摘要

这项工作是我们先前建模结果的延续，其中已经研究了在金表面上小的聚合物单元吸附性能。在此报告中，通过分子动力学方法研究了长聚（乙烯基咪唑）（PVI）分子在Au {111}面上的构象特征。我们表明，长聚合物结合到金表面，并且超过50％的单体吸附在金层上，其吸附能值估计为〜62.9 kJ / mol ^-1 _。讨论了构象方面和统计学，确定了聚合物链的库恩长度，持久性长度和特征比，并将其与文献结果进行了比较。据指出，对于自由连接链模型和自由旋转链模型，特征比率均为〜3.5。