Aufgrund von Vorbereitungen auf eine neue Version von KOPS, können kommenden Montag und Dienstag keine Publikationen eingereicht werden. (Due to preparations for a new version of KOPS, no publications can be submitted next Monday and Tuesday.)
Type of Publication: | Journal article |
Publication status: | Published |
URI (citable link): | http://nbn-resolving.de/urn:nbn:de:bsz:352-2-1bbrprs7crryq4 |
Author: | Ripani, Giorgio; Flachmüller, Alexander; Peter, Christine; Palleschi, Antonio |
Year of publication: | 2020 |
Published in: | ACS Omega ; 5 (2020), 48. - pp. 31055-31059. - American Chemical Society (ACS). - eISSN 2470-1343 |
DOI (citable link): | https://dx.doi.org/10.1021/acsomega.0c04071 |
Summary: |
For reproducing the behavior of water molecules adsorbed on gold surfaces in terms of density of both bulk and interfacial water and in terms of structuring of water on top of gold atoms, the implementation of a multibody potential is necessary, thus the Stillinger–Weber potential was tested. The goal is using a single nonbonded potential for coarse-grained models, without the usage of explicit charges. In order to modify the angular part of the Stillinger–Weber potential from a single cosine to a piecewise function accounting for multiple equilibrium angles, employed for Au–Au–Au and Au–Au–water triplets, it is necessary to create a version of the simulation package LAMMPS that supports the assignment of multiple favored angles. This novel approach is able to reproduce the data obtained using quantum mechanical calculations and density profiles of both bulk and adsorbed water molecules obtained using classical polarizable force fields.
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Subject (DDC): | 540 Chemistry |
Link to License: | In Copyright |
Bibliography of Konstanz: | Yes |
Refereed: | Yes |
RIPANI, Giorgio, Alexander FLACHMÜLLER, Christine PETER, Antonio PALLESCHI, 2020. Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger–Weber Potential. In: ACS Omega. American Chemical Society (ACS). 5(48), pp. 31055-31059. eISSN 2470-1343. Available under: doi: 10.1021/acsomega.0c04071
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