The features of poly (vinylimidazole) adsorption on gold surface: a molecular dynamics study
| Autor: | S. H. Sargsyan, Armen H. Poghosyan, K. S. Margaryan, Aram A. Shahinyan, Ashot V. Meltonyan |
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| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Materials science Polymers and Plastics chemistry.chemical_element 02 engineering and technology Polymer 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Nitrogen 0104 chemical sciences Metal Molecular dynamics Colloid and Surface Chemistry Adsorption chemistry visual_art Materials Chemistry visual_art.visual_art_medium Perpendicular Molecule Physical chemistry Physical and Theoretical Chemistry Facet 0210 nano-technology |
| Zdroj: | Colloid and Polymer Science. 297:1345-1352 |
| ISSN: | 1435-1536 0303-402X |
| DOI: | 10.1007/s00396-019-04554-x |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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