ArticleJournal of molecular modeling2023
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed, 2 citations in OpenAlex.
- SERS Combined with PCA-SVM-Based Identification Study of Different Brands of Levetiracetam.ACS omega · 2026Article
- Activation of Polypropylene (PP) Fiber Surface with 1-Vinyl-1,2,4-triazole and Vinyl Acetate: Synthesis, Characterization, and Application in Cementitious Systems.Materials (Basel, Switzerland) · 2025Article
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe adsorption of 1-vinyl-1,2,4-triazole monomers on Au(111) surface was investigated via molecular dynamics method. Our results indicate that the surface coverage varied depending on the concentration of the monomers. Specifically, as the concentration of the monomers increased, the surface coverage also increased. At the highest concentrations, we observed up to 73% coverage of the metal surface. We show that the 1-vinyl-1,2,4-triazole monomers display a strong adsorption on gold surface, and the monomer binds to metal surface via heterocyclic pyridine-like nitrogen, and the distance between near nitrogen to gold is estimated to be 0.25 nm. Note that upon the concentration increase, we track the different layers of adsorption.
methodThe 1-vinyl-1,2,4-triazole (VT) molecule was created using online resources of MOLVIEW. The Au {111} facet was taken from our previous simulation, and as a force field, the CHARMM-GOIP concept was used. As a water model, the SPC approach was used. The latest version of GROMACS with GPU support was used. The snapshots were generated with the VMD package.
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Registered trials
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