Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from MD simulations
© 2023 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 44(2023), 31 vom: 05. Dez., Seite 2404-2413 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2023
|
| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |
| Résumé: | © 2023 Wiley Periodicals LLC. Molecular dynamics simulations were performed to study structural and dynamic properties of polar butanamine/water/butanamine, pentanoic acid/water/pentanoic acid, butanethiol/water/butanethiol, and nonpolar pentane/water/pentane systems. The mass density profiles along the interface normal to the organic liquid/water system, the difference in the local structure of H 2 O molecules in bulk and in the vicinity of interface, as well as the diffusion behavior of water molecules at the interface with above-mentioned organic liquids have been investigated. Our MD simulation has shown that the diffusion of water molecules across the water/organic liquid interface is influenced by the hydrogen bonds n HB between water molecules and the terminal groups of organic liquids. It was found that the loss of the hydrogen bonds n HB in the nonpolar organic liquid leads to a decrease in the value of the normal component of the diffusion coefficient D z , while the tangential diffusion coefficients, both D x and D y , increase |
|---|---|
| Description: | Date Revised 18.10.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27205 |