Virtual chemistry methodology applied to biofuels and supercritical combustion

• Grant number: 23/05419-1
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2023
• End date: September 30, 2025
• Field of knowledge: Engineering - Mechanical Engineering - Thermal Engineering
• Principal Investigator: Rogério Gonçalves dos Santos
• Grantee: Rogério Gonçalves dos Santos
• Host Institution: Faculdade de Engenharia Mecânica (FEM). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

The project aims to investigate, develop and consolidate the Virtual Chemistry methodology. The Virtual Chemistry uses Machine Learning to derive a virtual kinetic mechanism from a database generated by a detailed mechanism. Through Virtual Chemistry, it is possible to derive a two step virtual mechanism composed by just a few virtual species that can describe the flame structure and mimetize the target mixture-average quantities of the real mixture, which detailed mechanism might be composed by hundreds of species and thousands of reactions. This is a powerful tool that can allow high fidelity simulation of reactive flows in which an analytical reduced mechanism or a global reduced mechanism is still computationally cumbersome and restrictive for a DNS of LES. Besides tabulated chemistry can deal with the computational cost barrier when simulating a single flame archetype, such technique fails dealing with multi-mode combustion. However, the derived virtual mechanism can solve cases where multi-mode combustion takes place. The Virtual Chemistry had been recently developed and has been only applied to simple fuels, such as methane, and cases under sub-critical condition. The present project intends to develop this powerful tool to be used under supercritical condition and to derive kinetic mechanism of biofuel mixtures. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PLACIDO, PAULO VITOR RIBEIRO; ALVISO, DARIO; GONCALVES DOS SANTOS, ROGERIO. A Reduced Kinetics Model for the Oxidation of Transcritical/Supercritical Gasoline Surrogate/Ethanol Mixtures Using Real Gas State Equations. COMBUSTION SCIENCE AND TECHNOLOGY, v. N/A, p. 27-pg., 2024-05-06. (23/05419-1)