RMG database for chemical property prediction

MS Johnson, X Dong, A Grinberg Dana… - Journal of Chemical …, 2022 - ACS Publications
The Reaction Mechanism Generator (RMG) database for chemical property prediction is
presented. The RMG database consists of curated datasets and estimators for accurately …

[HTML][HTML] Heterogeneous chemical reactions—A cornerstone in emission reduction of local pollutants and greenhouse gases

P Lott, O Deutschmann - Proceedings of the Combustion Institute, 2023 - Elsevier
The current state and challenges of advanced experimental and modeling methods for a
better understanding of heterogeneous chemical reactions are discussed using examples …

OptEx: an integrated framework for experimental design and combustion kinetic model optimization

Z Zhou, K Lin, Y Wang, J Wang, CK Law, B Yang - Combustion and Flame, 2022 - Elsevier
Computational fluid dynamics (CFD) simulation in the design of combustion devices
imposes increased demand on combustion kinetic models with acceptable uncertainties …

[HTML][HTML] Question-answering system for combustion kinetics

L Pascazio, D Tran, SD Rihm, J Bai, S Mosbach… - Proceedings of the …, 2024 - Elsevier
In this paper, we introduce for the first time a natural language question-answering (QA)
system specifically designed for the field of combustion kinetics. This system marks a …

Automated calibration of a poly (oxymethylene) dimethyl ether oxidation mechanism using the knowledge graph technology

J Bai, R Geeson, F Farazi, S Mosbach… - Journal of chemical …, 2021 - ACS Publications
In this paper, we develop a knowledge graph-based framework for the automated calibration
of combustion reaction mechanisms and demonstrate its effectiveness on a case study of …

Data ecosystems for scientific experiments: managing combustion experiments and simulation analyses in chemical engineering

E Ramalli, G Scalia, B Pernici, A Stagni, A Cuoci… - Frontiers in big …, 2021 - frontiersin.org
The development of scientific predictive models has been of great interest over the decades.
A scientific model is capable of forecasting domain outcomes without the necessity of …

Automatic validation and analysis of predictive models by means of big data and data science

E Ramalli, T Dinelli, A Nobili, A Stagni, B Pernici… - Chemical Engineering …, 2023 - Elsevier
Validation is an essential procedure in the development of a predictive model in several
engineering fields. In addition, recent data analysis techniques and the increasing …

ChemKED: A Human‐and Machine‐Readable Data Standard for Chemical Kinetics Experiments

BW Weber, KE Niemeyer - International Journal of Chemical …, 2018 - Wiley Online Library
Fundamental experimental measurements of quantities such as ignition delay times, laminar
flame speeds, and species profiles (among others) serve important roles in understanding …

Hacking decarbonization with a community-operated CreatorSpace

A Kondinski, S Mosbach, J Akroyd, A Breeson, YR Tan… - Chem, 2024 - cell.com
The pressing challenge of decarbonization encompasses a vast combinatorial space of
interlinked technologies, thus necessitating an increased reliance on artificial intelligence …

A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions

P Buerger, J Akroyd, S Mosbach, M Kraft - Combustion and Flame, 2018 - Elsevier
This paper presents an automated framework that uses overlapping subsets of reference
data to systematically derive an informed estimate of the standard enthalpy of formation of …