Dataset related to the thesis "Supercritical combustion and reduced kinetic modeling: advancing gasoline surrogates/ethanol blends for ultra-high-pressure conditions"

This dataset includes three key CHEMKIN-format files developed and used in chemical kinetics and combustion simulations at supercritical conditions: MECH, THERM, and TRANS. 1. MECH File (Chemical Reaction Mechanism) contains developed reaction mechanisms for combustion and reactive processes. It includes a species list (SPECIES) defining all chemical species involved. Reaction Equations (REACTIONS) provide chemical reactions with Arrhenius rate parameters (A, n, E). This information can be useful in engine and reactor combustion simulations, plasma modeling, atmospheric chemistry, or even pollutant degradation studies. 2. THERM File (Thermodynamic Data) stores thermodynamic coefficients to calculate enthalpy, entropy, and heat capacity as functions of temperature. This information can be useful for thermodynamic property calculations for combustion simulations, modeling of chemical reactions, and energy processes, and software like CHEMKIN, Cantera, and OpenFOAM. 3. The TRANS File (Transport Data) provides transport properties for chemical species that affect gas mixture behavior. This file includes parameters such as collision diameter, Lennard-Jones well depth, dipole moment, polarizability, and collision correction factor that can be useful for simulating mass, heat, and momentum transport. It can also be used to model diffusion and thermal conductivity in gases in software like CHEMKIN, Cantera (open source software), and OpenFOAM (open source software). This dataset can be useful for researchers and engineers in combustion, atmospheric chemistry, and reactive flow modeling.