10.1021/acscatal.9b01234.s001
Sebastian Matera
Sebastian
Matera
William F. Schneider
William F.
Schneider
Andreas Heyden
Andreas
Heyden
Aditya Savara
Aditya
Savara
Progress in Accurate Chemical Kinetic Modeling, Simulations,
and Parameter Estimation for Heterogeneous Catalysis
American Chemical Society
2019
parameter estimation
prediction
advancement
chemical representations
Accurate Chemical Kinetic Modeling
Parameter Estimation
future areas
Heterogeneous Catalysis Chemical
step calculations
multiscale modeling
2019-06-13 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Progress_in_Accurate_Chemical_Kinetic_Modeling_Simulations_and_Parameter_Estimation_for_Heterogeneous_Catalysis/8330045
Chemical
kinetic modeling in heterogeneous catalysis is advancing
in its ability to provide qualitatively or even quantitatively accurate
prediction of real-world behavior because of new advances in the physical
and chemical representations of catalytic systems, estimation of relevant
kinetic parameters, and capabilities in kinetic modeling. This Perspective
describes current trends and future areas of advancement in chemical
kinetic modeling, simulation, and parameter estimation: ranging from
elementary step calculations to multiscale modeling to the role of
advanced statistical methods for incorporating uncertainties in predictions.
Multiple new or growing methodologies are covered, examples are provided,
and forward-looking topics for advancement are noted.