Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling
Polymer fouling is a pervasive challenge in the downstream processes of steam cracking.
Molecular oxygen is likely to present and is known to strongly affect various polymerization …
Molecular oxygen is likely to present and is known to strongly affect various polymerization …
ReactionMechanismSimulator. jl: A modern approach to chemical kinetic mechanism simulation and analysis
MS Johnson, HW Pang, AM Payne… - International Journal of …, 2024 - Wiley Online Library
We present ReactionMechanismSimulator. jl (RMS), a modern differentiable software for the
simulation and analysis of chemical kinetic mechanisms, including multiphase systems …
simulation and analysis of chemical kinetic mechanisms, including multiphase systems …
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation
Detailed chemical kinetic models offer valuable mechanistic insights into industrial
applications. Automatic generation of reliable kinetic models requires fast and accurate …
applications. Automatic generation of reliable kinetic models requires fast and accurate …
Species selection for automatic chemical kinetic mechanism generation
Many important chemical kinetic systems require detailed chemical kinetic models to
resolve. These detailed kinetic models can involve thousands of species and hundreds of …
resolve. These detailed kinetic models can involve thousands of species and hundreds of …
Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks
Quantitative estimates of reaction barriers and solvent effects are essential for developing
kinetic mechanisms and predicting reaction outcomes. Here, we create a new data set of …
kinetic mechanisms and predicting reaction outcomes. Here, we create a new data set of …
Perspective on automated predictive kinetics using estimates derived from large datasets
WH Green - International Journal of Chemical Kinetics, 2024 - Wiley Online Library
A longstanding project of the chemical kinetics community is to predict reaction rates and the
behavior of reacting systems, even for systems where there are no experimental data. Many …
behavior of reacting systems, even for systems where there are no experimental data. Many …
Where Does Fouling Occur in Individual Random Packing Elements? A Simulative Investigation
M Xia, K Inderwies, H Klein… - Chemie Ingenieur …, 2024 - Wiley Online Library
Fouling in columns is a persistent challenge in the chemical process industry, leading to
decreased efficiency and increased operating costs. This paper presents an investigation …
decreased efficiency and increased operating costs. This paper presents an investigation …