Molecular dynamics simulations of the interactions between water and inorganic solids

• DOI: 10.1039/b415633c
• Publication Date: 2005-02-02T10:08:15Z
• Authors: Sebastien Kerisit; David J. Cooke; Dino Spagnoli; Stephen C. Parker
• Keywords: Solvation shell; Crystal (programming language)

Molecular dynamics simulations of three solid surfaces, namely, the (00.1) and (01.2) hematite surfaces (10.4) calcite surface, in contact with an aqueous solution have been performed structure water near interface investigated. We initially calculated hydration hydroxylation energies two using static calculations to determine adsorbed state on these before studying molecular dynamics. The show that, each case, density exhibits a damped oscillatory behaviour up distance at least 15 Å from surface. Next, we investigated adsorption ions surface by calculating their free energy profile. These profiles strong correlation interface. This implies that causes fluctuations, which turn control further adsorption. Further analysis revealed had effect self-diffusion coefficient orientation order parameter Finally, consider crystal size solid/water interface, modelled nanoparticle vacuum immersed water. found undergoes phase change but presence water, was stabilised. Also, residence time first shell calcium suggested vicinity resemble around isolated ion.