Integrated multiscale modeling of fixed bed reactors: Studying the reactor under dynamic reaction conditions
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2018.08.124
Abstract: Abstract Fixed-bed reactors are widely used for large-scale, heterogeneously-catalyzed gas-phase reactions, such as steam reforming, selective hydrogenations and partial oxidations. These reactions have strong heat effects; exothermic reactions can exhibit “hot-spots”, while endothermic reactions require… read more here.
Keywords: bed reactors; reaction; multiscale modeling; integrated multiscale ... See more keywords
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00805
Abstract: We present a novel multiscale approach to study the electronic structure of open shell molecular systems embedded in an external environment. The method is based on the coupling of multilevel Hartree–Fock (MLHF) and Density Functional… read more here.
Keywords: open shell; molecular systems; shell molecular; integrated multiscale ... See more keywords