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

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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.

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Acknowledgments

The research has been funded by the Science Committee (MESA RA) project. We also acknowledge computational resource provided at the Institute for Informatics and Automation Problems of NAS RA, Armenia.

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Authors and Affiliations

  1. International Scientific-Educational Center of National Academy of Sciences, M. Baghramyan Ave. 24d, 0019, Yerevan, Armenia

    Ashot V. Meltonyan, Armen H. Poghosyan & Aram A. Shahinyan

  2. National Polytechnic University of Armenia, Teryan str. 105, 0009, Yerevan, Armenia

    Serzhik H. Sargsyan

  3. Yerevan State Medical University after M.Heratsi, 2 Koryun St, 0025, Yerevan, Armenia

    Karine S. Margaryan

Authors
  1. Ashot V. Meltonyan
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  2. Armen H. Poghosyan
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  3. Serzhik H. Sargsyan
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  4. Karine S. Margaryan
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  5. Aram A. Shahinyan
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Correspondence to Armen H. Poghosyan.

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Meltonyan, A.V., Poghosyan, A.H., Sargsyan, S.H. et al. The conformation of adsorbed poly (vinylimidazole) on gold surface: a molecular dynamics study. J Polym Res 27, 91 (2020). https://doi.org/10.1007/s10965-020-02075-8

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  • DOI: https://doi.org/10.1007/s10965-020-02075-8

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