Anisotropy in Stable Conformations of Hydroxylate Ions between the {001} and {110} Planes of TiO₂ Rutile Crystals for Glycolate, Lactate, and 2-Hydroxybutyrate Ions Studied by Metadynamics Method.

ABSTRACT: Control over TiO₂ rutile crystal growth and morphology using additives is essential for the development of functional materials. Computer simulation studies on the thermodynamically stable conformations of additives at the surfaces of rutile crystals contribute to understanding the mechanisms underlying this control. In this study, a metadynamics method was combined with molecular dynamics simulations to investigate the thermodynamically stable conformations of glycolate, lactate, and 2-hydroxybutyrate ions at the {001} and {110} planes of rutile crystals. Two simple atom-atom distances were selected as collective variables for the metadynamics method. At the {001} plane, a conformation in which the COO^- group was oriented toward the surface was found to be the most s

SUBMITTER: Nada H 

PROVIDER: S-EPMC6648721 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature