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The features of poly (vinylimidazole) adsorption on gold surface: a molecular dynamics study

  • Ashot V. Meltonyan
  • Armen H. PoghosyanEmail author
  • Serzhik H. Sargsyan
  • Karine S. Margaryan
  • Aram A. Shahinyan
Original Contribution
  • 12 Downloads

Abstract

The simulation of poly (vinylimidazole) (PVI) on Au {111} facet has been carried out to study the adsorption of polymer on gold surface. The molecular dynamics (MD) method has been utilized to get detailed information about the orientation of polymer on metal surface. Our results show that the polymer binds to gold surface via pyridinic nitrogen, and we found that the adsorbed nitrogen-gold distance is around 0.23 nm, which is in good agreement with existing data. The chemisorbed vinylimidazole molecules are mostly oriented perpendicular to gold surface, although the flat and slightly tilted configurational modes are also available. We obtained the adsorption energy value of ~ 59.8 kJ/mol−1, which fitted well with other existing data.

Keywords

Poly (vinylimidazole) Gold surface Surface adsorption Molecular dynamics simulation 

Notes

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.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Ashot V. Meltonyan
    • 1
  • Armen H. Poghosyan
    • 1
    Email author
  • Serzhik H. Sargsyan
    • 2
  • Karine S. Margaryan
    • 3
  • Aram A. Shahinyan
    • 1
  1. 1.International Scientific-Educational Center of National Academy of SciencesYerevanArmenia
  2. 2.National Polytechnic University of ArmeniaYerevanArmenia
  3. 3.Yerevan State Medical University after M. HeratsiYerevanArmenia

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