A5067030399- Catalytic Processes in Materials Science
- Machine Learning in Materials Science
- Catalysis and Oxidation Reactions
- Catalysts for Methane Reforming
- Advanced Chemical Physics Studies
- Carbon Dioxide Capture Technologies
- nanoparticles nucleation surface interactions
- Electrocatalysts for Energy Conversion
- Industrial Technology and Control Systems
- Heat Transfer and Optimization
- Thermal Analysis in Power Transmission
- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Chemical Thermodynamics and Molecular Structure
- Free Radicals and Antioxidants
- Membrane Separation and Gas Transport
- High voltage insulation and dielectric phenomena
- Power System Optimization and Stability
- Quantum, superfluid, helium dynamics
- Enhanced Recovery After Surgery
- Music Therapy and Health
- Cardiac, Anesthesia and Surgical Outcomes
- CO2 Reduction Techniques and Catalysts
- Surface and Thin Film Phenomena
- Process Optimization and Integration
John Brown University
2020-2023
Brown University
2019-2023
University of Iceland
2022
Sandia National Laboratories California
2021
Northeastern University
2020-2021
Clausthal University of Technology
2021
Massachusetts Institute of Technology
2020
Technion – Israel Institute of Technology
2020
In chemical kinetics research, kinetic models containing hundreds of species and tens thousands elementary reactions are commonly used to understand predict the behavior reactive systems. Reaction Mechanism Generator (RMG) is a software suite developed automatically generate such by incorporating extrapolating from database known thermochemical parameters. Here, we present recent version 3 release RMG highlight improvements since previously published description v1.0. Most notably, can now...
The Reaction Mechanism Generator (RMG) database for chemical property prediction is presented. RMG consists of curated datasets and estimators accurately predicting the parameters necessary constructing a wide variety kinetic mechanisms. These are mostly published enable thermodynamics, kinetics, solvation effects, transport properties. For thermochemistry prediction, contains 45 libraries thermochemical with combination 4564 entries group additivity scheme 9 types corrections including...
The automatic microkinetic mechanism generator for heterogeneous catalysis, RMG-Cat, has been extensively updated. Density functional theory calculations were performed 69 adsorbates on Pt(111), and the resulting thermodynamic properties added to RMG-Cat. thermo database is significantly more accurate; it includes nitrogen-containing first time as well better capabilities predicting thermochemistry of novel adsorbates. Additionally, RMG-Cat can now simultaneously pursue a expansion both...
Automatic mechanism generation is used to determine mechanisms for the CO2 hydrogenation on Ni(111) in a two-stage process while considering correlated uncertainty DFT-based energetic parameters systematically. In coarse stage, all possible chemistry explored with gas-phase products down ppb level, refined stage discovers core methanation submechanism. Five thousand unique were generated, which contain minor perturbations parameters. Global assessment, global sensitivity analysis, and degree...
Emissions from vehicles contain a variety of pollutants that must be either oxidized or reduced efficiently in the catalytic converter. Improvements to catalyst require knowledge microkinetics, but complexity exhaust gas mixture makes it challenging identify reaction network. This was tackled by using "Reaction Mechanism Generator" (RMG) automatically generate microkinetic models for oxidation combustion byproducts stoichiometric gasoline direct injection engines on Pt(111). The...
In chemical kinetics research, kinetic models containing hundreds of species and tens thousands elementary reactions are commonly used to understand predict the behavior reactive systems. Reaction Mechanism Generator (RMG) is a software suite developed automatically generate such by incorporating extrapolating from database known thermochemical parameters. Here, we present recent version 3 release RMG highlight improvements since previously published description v1.0. One important change...
Kinetic parameters for surface reactions can be predicted using a combination of density functional theory calculations, scaling relations, and machine learning algorithms; however, construction microkinetic models still requires knowledge all the possible, or at least reasonable, reaction pathways. The recently developed mechanism generator (RMG) heterogeneous catalysis, now included in RMG version 3.0, is built upon well-established, open-source software that provide detailed mechanisms...
The aim of this study was to explore the educational expectations and experiences surgical patients.
RMG was expanded with multidentate functionalities, which enables the automated discovery of mechanisms for complex non-oxidative dehydrogenation ethane.
A new method for computing anharmonic thermophysical properties adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration performed to calculate the partition function motion of a hydrogen atom Cu(111). minima-preserving neural network potential energy surface used within routine. Two different sampling schema generating training data are presented, and two density functionals used. The results benchmarked against direct state counting by using discrete...
A method for computing anharmonic thermophysical properties adsorbates on metal surfaces has been extended to include libration, or frustrated rotation. Classical phase space integration is used with Monte Carlo sampling of the configuration obtain partition function CO Pt(111) and CH3OH Cu(111). minima-preserving neural network potential energy surrogate within routines. Direct state counting using discrete variable representation benchmark results. We find that approach in excellent...
Kinetic parameters for surface reactions can be predicted using a combination of DFT calculations, scaling relations, and machine learning algorithms; however, construction microkinetic models still requires knowledge all the possible, or at least reasonable, reaction pathways. The recently developed Reaction Mechanism Generator (RMG) heterogeneous catalysis, now included in RMG version 3.0, is built upon well-established, open-source software that provide detailed mechanisms from...
Automatic mechanism generation is used to determine mechanisms for the CO2 hydrogenation on Ni(111) in a two-stage process, while considering uncertainty energetic parameters systematically. In coarse stage, all possible chemistry explored with gas-phase products down ppb level, refined stage discovers core methanation submechanism. 5,000 unique were generated, which contain minor perturbations parameters. Global assessment, global sensitivity analysis, and degree of rate control analysis...
In chemical kinetics research, kinetic models containing hundreds of species and tens thousands elementary reactions are commonly used to understand predict the behavior reactive systems. Reaction Mechanism Generator (RMG) is a software suite developed automatically generate such by incorporating extrapolating from database known thermochemical parameters. Here, we present recent version 3 release RMG highlight improvements since previously published description v1.0. One important change...
Emissions from vehicles contain a variety of pollutants that must be either oxidized or reduced efficiently in the catalytic converter. Improvements to catalyst require knowledge microkinetics, but complexity exhaust gas mixture makes it challenging identify reaction network. This was tackled by using "Reaction Mechanism Generator" (RMG) automatically generate microkinetic models for oxidation combustion byproducts stoichiometric gasoline direct injection engines on Pt(111). The...
Kinetic parameters for surface reactions can be predicted using a combination of DFT calculations, scaling relations, and machine learning algorithms; however, construction microkinetic models still requires knowledge all the possible, or at least reasonable, reaction pathways. The recently developed Reaction Mechanism Generator (RMG) heterogeneous catalysis, now included in RMG version 3.0, is built upon well-established, open-source software that provide detailed mechanisms from...
<div>Kinetic parameters for surface reactions can be predicted using a combination of DFT calculations, scaling relations, and machine learning algorithms; however, construction microkinetic models still requires knowledge all the possible, or at least reasonable, reaction pathways. The recently developed Reaction Mechanism Generator (RMG) heterogeneous catalysis, now included in RMG version 3.0, is built upon well-established, open-source software that provide detailed mechanisms from...