Simulating the Dehydroxylation Reaction in Smectite Models by Car–Parrinello-like–Born–Oppenheimer Molecular Dynamics and Metadynamics
Author:
Affiliation:
1. Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Avenida de las Palmeras 4, 18100 Armilla, Granada, Spain
2. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
Funder
Ministerio de Ciencia y Tecnología
Consejería de Economía, Innovación, Ciencia y Empleo, Junta de Andalucía
European Regional Development Fund
Publisher
American Chemical Society (ACS)
Subject
Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.6b10436
Reference36 articles.
1. Silicate garnet: A micro to macroscopic (re)view
2. The Role of Smectite Clay Barriers for Isolating High-Level Radioactive Waste (HLW) In Shallow and Deep Repositories
3. Nature of rehydroxylation in dioctahedral 2:1 layer clay minerals
4. An Improved Model for Structural Transformations of Heat-Treated Aluminous Dioctahedral 2:1 Layer Silicates
5. Dehydroxylation mechanisms in Al3+/Fe3+ dioctahedral phyllosilicates by quantum mechanical methods with cluster models
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