The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through comparison with sophisticated quantum mechanical calculations. Here, a set of CLASS2 force field parameters is optimized to describe the Fe-Owater cross-interaction through comparison with hybrid density functional theory (HSE06) calculations of the potential energy function for a single water molecule adsorbed on the Fe3O4 (001) surface and with density functional tight binding (DFTB+U) molecular dynamics simulations for a water trilayer on the same surface. The performance of the new parameters is assessed through the analysis of the number density profile of a water bulk (12 nm) sandwiched between two magnetite slabs of large surface area. Their transferability is tested for water adsorption on the curved surface of a spherical Fe3O4 nanoparticle of realistic size (2.5 nm).

Siani, P., Bianchetti, E., Liu, H., & Di Valentin, C. (2021). Parametrization of the Fe-Owatercross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4nanoparticle of realistic size. THE JOURNAL OF CHEMICAL PHYSICS, 154(3) [10.1063/5.0035678].

Parametrization of the Fe-Owatercross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4nanoparticle of realistic size

Siani P.;Bianchetti E.;Liu H.;Di Valentin C.
2021

Abstract

The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through comparison with sophisticated quantum mechanical calculations. Here, a set of CLASS2 force field parameters is optimized to describe the Fe-Owater cross-interaction through comparison with hybrid density functional theory (HSE06) calculations of the potential energy function for a single water molecule adsorbed on the Fe3O4 (001) surface and with density functional tight binding (DFTB+U) molecular dynamics simulations for a water trilayer on the same surface. The performance of the new parameters is assessed through the analysis of the number density profile of a water bulk (12 nm) sandwiched between two magnetite slabs of large surface area. Their transferability is tested for water adsorption on the curved surface of a spherical Fe3O4 nanoparticle of realistic size (2.5 nm).
Articolo in rivista - Articolo scientifico
Scientifica
Fe3O4 surface, DFTB, Force Field;
English
Siani, P., Bianchetti, E., Liu, H., & Di Valentin, C. (2021). Parametrization of the Fe-Owatercross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4nanoparticle of realistic size. THE JOURNAL OF CHEMICAL PHYSICS, 154(3) [10.1063/5.0035678].
Siani, P; Bianchetti, E; Liu, H; Di Valentin, C
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/319174
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