Milan Předota

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 article, molecular dynamics simulations were conducted to characterize the microstructure of the interface between aqueous solutions and the (110) surface of rutile (R-TiO2) for hydroxylated and non-homogeneous surfaces, each either neutral or negatively charged.

TL;DR: The original force field for clay materials (ClayFF) developed by Cygan et al. (J. Phys. Chem. B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface above its point of zero charge (pH ≈ 2.0-4.5) as mentioned in this paper.

TL;DR: It is shown that at the molecular level the ZP arises from the delicate interplay of spatially varying dynamics, structure, and electrostatics in a narrow interfacial region within about 15 Å of the surface, even in dilute salt solutions.