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Skip to Search Results- 4Molecular Dynamics
- 1 Confinement Effects
- 1Adsorption
- 1CPMD
- 1Car-Parrinello Molecular Dynamics
- 1Clay
- 1Choi, Phillip (Chemical and Materials Engineering)
- 1Mushrif, Samir (Chemical and Materials Engineering)
- 1Mushrif, Samir H. (Chemical and Materials Engineering)
- 1Prasad, Vinay (Chemical and Materials Engineering)
- 1Professor Hao Zhang, Chemical and Material Engineering
- 1Professor Qingxia Liu, Chemical and Materials Engineering
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A Molecular Dynamics Approach towards the Interfacial Properties of Sulfide- and Clay-Minerals
DownloadSpring 2019
Interfacial properties have a regulatory role in processes which involve the coexistence of different phases. Although such macro-scale properties are determined by the intrinsic nature of the interface-sharing phases, it is possible to alter them in favor of the process objectives. This,...
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Atomistic Approach towards Sodium Citrate Role on Surface Properties of Silica and Clay Minerals
DownloadFall 2022
The use of sodium citrate as a secondary processing aid in combination with caustic significantly improved bitumen recovery, specifically in poor oil sands ores. The role of sodium citrate on wettability alteration of solid surfaces, benefiting bitumen liberation as well as improving bitumen...
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Fundamental Insights into the Structure and Dynamics of Confined Substrates inside Silica Nanostructures, using a combination of Molecular Dynamics and Grand Canonical Monte Carlo Simulations
DownloadFall 2021
Condensed phase reactions in the presence of heterogeneous catalysts are widely performed for the conversion of biomass into useful intermediates and value-added products. Specifically, nanoporous catalysts have garnered interest for liquid-phase oxidation, hydrogenation, dehydrogenation and/or...
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Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...