Kinetics-informed neural networks
Chemical kinetics and reaction engineering consists of the phenomenological framework for
the disentanglement of reaction mechanisms, optimization of reaction performance and the …
the disentanglement of reaction mechanisms, optimization of reaction performance and the …
[HTML][HTML] Simplifying the Temporal Analysis of Products reactor
Abstract The Temporal Analysis of Products (TAP) experiment provides an unparalleled
level of kinetic insight into heterogenous catalytic materials, but due to the complex and …
level of kinetic insight into heterogenous catalytic materials, but due to the complex and …
Site-specific scaling relations observed during methanol-to-olefin conversion over ZSM-5 catalysts
T Omojola - Chemical Engineering Science, 2022 - Elsevier
The conversion of methanol over ZSM-5 catalysts was studied using step response and
temperature-programmed desorption and surface reaction analyses in a temporal analysis …
temperature-programmed desorption and surface reaction analyses in a temporal analysis …
Data driven reaction mechanism estimation via transient kinetics and machine learning
Understanding the set of elementary steps and kinetics in each reaction is extremely
valuable to make informed decisions about creating the next generation of catalytic …
valuable to make informed decisions about creating the next generation of catalytic …
Identifying Elementary Reaction Kinetics of Heterogeneous Catalytic Mechanisms Using Pseudorandom Binary Sequence-Induced Transients
R Wang, Z Weber, MJ Janik, RM Rioux… - ACS Catalysis, 2025 - ACS Publications
The accurate identification of parameters in microkinetic models is crucial for gaining
insights into reaction networks and species surface coverages. This paper explores the …
insights into reaction networks and species surface coverages. This paper explores the …
Automating the Optimization of Catalytic Reaction Mechanism Parameters Using Basin-Hop**: A Proof of Concept
Parameter estimation is a crucial step for successful microkinetic modeling in catalysis.
However, the large number of parameters to be optimized in order to match the experimental …
However, the large number of parameters to be optimized in order to match the experimental …
Model-Based Design of Experiments for Temporal Analysis of Products (TAP): A Simulated Case Study in Oxidative Propane Dehydrogenation
Temporal analysis of products (TAP) reactors enable experiments that probe numerous
kinetic processes within a single set of experimental data through variations in pulse …
kinetic processes within a single set of experimental data through variations in pulse …
Temporal analysis of product (TAP)
R Fushimi - Springer Handbook of Advanced Catalyst …, 2023 - Springer
Abstract The Temporal Analysis of Products (TAP) pulse response method for
characterization of catalyst kinetic properties and mechanistic features is presented …
characterization of catalyst kinetic properties and mechanistic features is presented …
Non-steady state validation of kinetic models for ethylene epoxidation over silver catalysts
L Brandão, C Reece - Catalysis Science & Technology, 2024 - pubs.rsc.org
Kinetic modelling has been key to develo** a mechanistic understanding of the
epoxidation of ethylene to ethylene oxide over silver catalysts. However, models of varying …
epoxidation of ethylene to ethylene oxide over silver catalysts. However, models of varying …
Micro-kinetic modeling of temporal analysis of products data using kinetics-informed neural networks
The temporal analysis of products (TAP) technique produces extensive transient kinetic data
sets, but it is challenging to translate the large quantity of raw data into physically …
sets, but it is challenging to translate the large quantity of raw data into physically …