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Systematic Optimization of a Force Field for Classical Simulations of TiO2-Water Interfaces
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 2
2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 32, 18110-18125 p.Article in journal (Refereed) Published
Abstract [en]

Atomistic force field parameters were developed for the TiO2-water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption enthalpy). Optimized force field parameters were determined for the two cases where TiO2 was modeled with or without covalent bonding. The nonbonded TiO2 model can be used to simulate different TiO2 phases, while the bonded TiO2 model is particularly useful for simulations of nanosized TiO2 and biomatter, including protein-surface and nanoparticle-biomembrane simulations. The procedure is easily generalized to parametrize interactions between other inorganic surfaces and biomolecules.

Place, publisher, year, edition, pages
2015. Vol. 119, no 32, 18110-18125 p.
National Category
Chemical Sciences Nano Technology Materials Engineering
Identifiers
URN: urn:nbn:se:su:diva-120682DOI: 10.1021/acs.jpcc.5b02669ISI: 000359683800013OAI: oai:DiVA.org:su-120682DiVA: diva2:855927
Available from: 2015-09-22 Created: 2015-09-15 Last updated: 2017-12-01Bibliographically approved

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Brandt, Erik G.Lyubartsev, Alexander P.
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