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https://doi.org/10.25824/redu/ZYCY7U| DOI: | https://doi.org/10.25824/redu/ZYCY7U |
| Título: | Dataset related to the Isopropanol-Butanol-Ethanol detailed mechanism and learning databases for virtual mechanisms for H2/air and IBE/air flames |
| Assunto: | Chemistry;Engineering |
| Descrição: | This dataset includes the key CANTERA-format file developed and used in chemical kinetics and combustion simulations for the development of the Isopropanol-Butanol-Ethanol (IBE) kinetic mechanism. This file contains information on the species list defining all chemical species involved; the elementary chemical reaction equations, including the Arrhenius rate parameters (A, b, Ea) and other specific parameters such as third-body efficiency coefficients, Troe parameters, and PLOG discretisation; the NASA-7 thermodynamic coefficients used to calculate enthalpy, entropy, and heat capacity as functions of temperature; and transport property parameters for chemical species that influence gas mixture behaviour, including collision diameter, Lennard-Jones well depth, dipole moment, polarisability, and collision correction factor. Furthermore, the dataset includes learning databases developed for virtual mechanisms for H2/air and IBE/air flames. These learning databases compile results from chemical equilibrium calculations and one-dimensional premixed flame simulations. In the case of the learning database for H2/air flame virtual chemistry, the chemical equilibrium calculations are condensed into a “.dat” file, while the results for each one-dimensional premixed flame are provided in CANTERA-compatible “.yaml” files. In the case of the learning database for IBE/air flame virtual chemistry, each chemical equilibrium calculation is provided in a REGATH-compatible “.dat” file, while the results for each one-dimensional premixed flame are provided in REGATH-compatible “_sol1” files. |
| Autor(es): | Mantovani, Henrique Beneduzzi Santos, Rogério Gonçalves dos |
| URI: | https://doi.org/10.25824/redu/ZYCY7U https://redu.unicamp.br/dataset.xhtml?amp;persistentId=doi:10.25824/redu/ZYCY7U |
| Outros identificadores: | |
| Fomento: | Conselho Nacional de Desenvolvimento Científico e Tecnológico |
| Número do Projeto: | CNPQ: 164100/2021-0 |
| Termo de uso: | |
| Data: | 12-Mai-2026 |
| Data de Disponibilização: | 19-Mai-2026 |
| Formato: | application/zip |
| Tipo: | |
| Editora / Evento / Instituição: | Beneduzzi Mantovani, Henrique |
| Idioma : | |
| Aparece nas coleções: | Repositório de Dados de Pesquisa da UNICAMP |
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