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https://hdl.handle.net/11147/8873
Title: | Parametrizing nonbonded interactions between silica and water from first principles | Authors: | Özçelik, H. Gökberk Sözen, Yiğit Şahin, Hasan Barışık, Murat |
Keywords: | Density functional theory Becke-Johnson model Molecular dynamics Surface wetting |
Issue Date: | 2020 | Publisher: | Elsevier Ltd. | Abstract: | Silica has been used in a vast number of micro/nano-fluidic technologies where interactions of water with silica at the molecular level play a key role. In such small systems, an understanding of mass and heat transport or surface wetting relies on accurate calculations of the water-silica interface coupling through atomic interactions. Molecular dynamics (MD) is a convenient tool for such use, but force field parameters for nonbonded interactions are required as an input, which are very limited in literature. These interaction parameters can be predicted by density functional theory, but dispersion forces are not calculated in standard models for electron correlations that additional correction models have been proposed at different levels of sophistications, and still under development. Accordingly, this work employs state of the art quantum chemistry to compute the binding energies. Force field parameters for silica/water van der Waals interactions were calculated, and later tested in MD simulations of water droplet on silica surface. While the standard dispersion corrections overestimated the binding energy, Becke-Johnson model yielded interactions parameters recovering experimentally measured wetting behavior of silica with a water contact angle of approximately 12.4 degrees on the flat and clean silica surface. Results will be useful for the current molecular modelling attempts by providing transferable parameters for simple silica/water van der Waals interactions as an alternative to existing complex surface interaction models. | Description: | Barisik, Murat/0000-0002-2413-1991; Sahin, Hasan/0000-0002-6189-6707 WOS: 000502040600102 |
URI: | https://doi.org/10.1016/j.apsusc.2019.144359 https://hdl.handle.net/11147/8873 |
ISSN: | 0169-4332 1873-5584 |
Appears in Collections: | Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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