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Back Cover: Ab initio derived force‐field parameters for molecular dynamics simulations of deprotonated amorphous‐SiO 2 /water interfaces (Phys. Status Solidi B 2/2012)
Author(s) -
Butenuth Anke,
Moras Gianpietro,
Schneider Julian,
Koleini Mohammad,
Köppen Susan,
Meißner Robert,
Wright Louise B.,
Walsh Tiffany R.,
Ciacchi Lucio Colombi
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201290001
Subject(s) - molecular dynamics , amorphous solid , chemical physics , deprotonation , silanol , force field (fiction) , ab initio , water model , molecular mechanics , ab initio quantum chemistry methods , materials science , computational chemistry , molecule , chemistry , physics , crystallography , quantum mechanics , organic chemistry , ion , catalysis
The physical and chemical properties of SiO 2 /water interfaces govern the behaviour of materials for applications in biomedicine, pharmacology, nanoelectronics and in many other fields. Butenuth et al. (pp. 292–305 ) show that interactions between liquid water and the surface of hydroxylated SiO 2 can be efficiently mapped by classical Coulomb and Lennard‐Jones potential terms, provided that the potential parameters, especially point charges, are computed accurately by quantum‐mechanical methods. The cover images show the distribution of partial charges near a deprotonated hydroxyl group (bottom left), as well as the interaction energy map of water over an amorphous‐SiO 2 surface (top right). They are rendered in colour codes that indicate increasingly negative charge (from green to dark blue) near the deprotonated site, and a transition between attractive (red) and repulsive (green) interactions during the approach of a single water molecule towards a terminal silanol group.