Andrei V. Bandura

TL;DR: In this paper, a semitheoretical approach for the ionization constant of water, KW, was used to fit the available experimental data over wide ranges of density and temperature.

TL;DR: This multitechnique and multiscale approach demonstrates the compatibility of bond-valence models of surface oxygen proton affinities and Stern-based models of the EDL structure, with the actual molecular interfacial distributions observed experimentally, revealing new insight into EDL properties including specific binding sites and hydration states of sorbed ions, interfacial solvent properties, and the effect of solution ionic strength.

TL;DR: In this article, a force field for interactions of water molecules with the (110) surface of rutile (α-TiO2) has been generalized for atomistically detailed molecular dynamics simulations of the interfacial structure of the uncharged mineral surface in contact with liquid SPC/E water at 298 K and 1 atm.

TL;DR: In this paper, a force field was derived from previously existing force fields for bulk TiO2 polymorphs and tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO2 (rutile).

TL;DR: In this paper, periodic density functional theory (DFT) based on plane waves and Hartree−Fock (HF) calculations using slabs separated by vacuum gaps were carried out to model the H2O−TiO2 (rutile) (110) interface.