Solvation of carbonaceous molecules by para-H-2 and ortho-D-2 clusters. I. Polycyclic aromatic hydrocarbons
| Autor: | Ersin Yurtsever, Florent Calvo |
|---|---|
| Přispěvatelé: | Yurtsever, İsmail Ersin (ORCID 0000-0001-9245-9596 & YÖK ID 7129), Calvo, F., College of Sciences, Department of Chemistry |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Hydrogen Chemistry Solvation General Physics and Astronomy chemistry.chemical_element Energy landscape Physical chemistry Applied physics 01 natural sciences Molecular dynamics chemistry.chemical_compound Para-hydrogen clusters Helium clusters Superfluid-helium Phase-transitions Monte-carlo Simulations Droplets Delocalization Graphite Dimers Solvation shell Deuterium Computational chemistry 0103 physical sciences Molecule Physical and Theoretical Chemistry 010306 general physics Benzene |
| Zdroj: | Journal of Chemical Physics |
| Popis: | This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (PAH) molecules ranging from benzene to circumcoronene (C54H18) by para-hydrogen and ortho-deuterium. The coarse-grained Silvera-Goldman potential has been extended to model the interactions between hydrogen molecules and individual atoms of the PAH and parametrized against quantum chemical calculations for benzene-H-2. Path-integral molecular dynamics simulations at 2 K were performed for increasingly large amounts of hydrogen coating the PAH up to the first solvation shell and beyond. From the simulations, various properties were determined such as the size of the first shell and its thickness as well as the solvation energy. The degree of delocalization was notably quantified from an energy landscape perspective, by monitoring the fluctuations among inherent structures sampled by the trajectories. Our results generally demonstrate a high degree of localization owing to relatively strong interactions between hydrogen and the PAH, and qualitatively minor isotopic effects. In the limit of large hydrogen amounts, the shell size and solvation energy both follow approximate linear relations with the numbers of carbon and hydrogen in the PAH. CNRS; Scientific and Technological Research Council of Turkey (TÜBİTAK) |
| Databáze: | OpenAIRE |
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