Classic MD and ab initio simulation methods have been used to determine the contact angle, interfacial water structure, hydroxylation reaction and hydration energy, the results of which are compared with experimental results reported in the literature. The wetting characteristics of silica (SiO 2) surfaces can be described by molecular dynamics (MD) and ab initio simulations, including comparison of silica surfaces (talc (001), siloxanated quartz, tridymite (001) and quartz (001)), some of which have not been considered previously in the literature.
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