Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations.
Tyler R. JosephsonPaul J. DauenhauerMichael TsapatsisJ. Ilja SiepmannPublished in: J. Comput. Sci. (2021)
Keyphrases
- molecular dynamics
- chemical reaction
- sufficient conditions
- chemical reactions
- three dimensional
- coarse to fine
- multi layered
- simulation study
- molecular dynamics simulations
- hierarchical classification
- numerical simulations
- data mining
- hierarchical structure
- fine grained
- multiresolution
- database systems
- feature selection
- genetic algorithm