The conformation of adsorbed poly (vinylimidazole) on gold surface: a molecular dynamics study

被引：9

作者：

Meltonyan, Ashot V. ^{[1
]}

Poghosyan, Armen H. ^{[1
]}

Sargsyan, Serzhik H. ^{[2
]}

Margaryan, Karine S. ^{[3
]}

Shahinyan, Aram A. ^{[1
]}

机构：

[1] Natl Acad Sci, Int Sci Educ Ctr, M Baghramyan Ave 24d, Yerevan 0019, Armenia

[2] Natl Polytech Univ Armenia, Teryan Str 105, Yerevan 0009, Armenia

[3] Yerevan State Med Univ, 2 Koryun St, Yerevan 0025, Armenia

来源：

JOURNAL OF POLYMER RESEARCH | 2020年 / 27卷 / 04期

关键词：

Adsorption; Polymers; water soluble; Molecular dynamics simulation; PERSISTENCE LENGTH; AU(111) SURFACE; SIDE-CHAIN; IMIDAZOLE; ADSORPTION;

D O I：

10.1007/s10965-020-02075-8

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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 similar to 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 similar to 3.5.

引用

页数：5

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