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Foundation for this study was established in a theoretical work which combined capable force fields for modeling quartz surfaces and organic molecules (https://doi.org/10.1021/acs.langmuir.9b00527). Applications of the above results illustrate how theoretical research helps to extract otherwise inaccessible knowledge about chemically modified quartz surfaces and related phenomena. A range of novel ideas are uncovered using molecular dynamics as a magnifier, worth mentioning and experimentally hard to investigate concepts include observations of a water skirt, apparent and theoretical contact angles, binary wettability and wettability regime switch from homogenous to heterogeneous at an atomistic level.

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This page is a summary of: Wettability of Fully Hydroxylated and Alkylated (001) α-Quartz Surface in Carbon Dioxide Atmosphere, The Journal of Physical Chemistry C, March 2019, American Chemical Society (ACS),
DOI: 10.1021/acs.jpcc.9b00263.
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