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The physical and chemical properties of SiO2/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 SiO2 can be efficiently mapped by classical Coulomb and Lennard‐Jones potential terms, provided that the potential...
We present a set of Coulomb point charges and van der Waals parameters for molecular dynamics simulations of interfaces between natively deprotonated amorphous SiO2 surfaces and liquid water, to be used in combination with standard biomolecular force fields. We pay particular attention to the extent of negative charge delocalisation in the solid that follows the deprotonation of terminal silanol groups,...
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