What is it about?
In recent works on modelling of alkylated quartz surfaces two different forms of the bending potential Si-O-C5H11 were used, the cosine potential and harmonic cosine potential (this work). Sensitivity of the contact angle to this parameter is low, but the Density Functional Theory (DFT) results suggest that the harmonic cosine potential is a better approximation for general purpose simulations (not only wetting) of chemically modified quartz surfaces.
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Why is it important?
Scientific and industrial challenges posed by the energy transition and climate change include efficient implementation of hydrogen and carbon dioxide geo-storage. Molecular level understanding of underlying storage problems can be achieved using adequate models of chemically modified quartz surfaces. Only few attempts were made to model these surfaces using existing and well tested quartz force fields, which were expanded by variety of chemical species represented by the DREIDING force field. In this work DFT substantiated parameters for quartz surfaces chemically modified with variety of molecules represented by the DREIDING force field are obtained. Range of practical situations and technological applications can be simulated and studied with relatively cheap classical molecular dynamics methods.
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This page is a summary of: Application of the CLAYFF and the DREIDING Force Fields for Modeling of Alkylated Quartz Surfaces, Langmuir, April 2019, American Chemical Society (ACS), DOI: 10.1021/acs.langmuir.9b00527.
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