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2019

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Edith Cowan University

Density functional theory

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Full-Text Articles in Engineering

Application Of The Clayff And The Dreiding Force Fields For Modeling Of Alkylated Quartz Surfaces, Aleksandr Abramov, Stefan Iglauer Apr 2019

Application Of The Clayff And The Dreiding Force Fields For Modeling Of Alkylated Quartz Surfaces, Aleksandr Abramov, Stefan Iglauer

ECU Publications Post 2013

To extend applicability and to overcome limitations of combining rules for nonbond potential parameters, in this study, CLAYFF and DREIDING force fields are coupled at the level of atomic site charges to model quartz surfaces with chemisorpt hydrocarbons. Density functional theory and Bader charge analysis are applied to calculate charges of atoms of the OC bond connecting a quartz crystal and an alkyl group. The study demonstrates that the hydrogen atom of the quartz surface hydroxyl group can be removed and its charge can be redistributed among the oxygen and carbon atoms of the OC bond in a manner consistent ...


Editorial: Environmental Catalysis And The Corresponding Catalytic Mechanism, Zhimin Ao, Hongqi Sun, Andres Fullana Jan 2019

Editorial: Environmental Catalysis And The Corresponding Catalytic Mechanism, Zhimin Ao, Hongqi Sun, Andres Fullana

ECU Publications Post 2013

The ever growing environmental pollution has stimulated the rapid development of environmental catalysis in recent years. Environmental catalysis is a multidisciplinary research field for which more and more chemists, materials scientists, as well as environmentalists have devoted their efforts working in this field because of the bright potentials in improving human health and life quality...