Improved Combustion Enthalpy Predictions Obtained by DFT-Based Methods through Empirical Correction: A Study of Cycloparaffins for Sustainable Aviation Fuel
- 1Federal University of Tocantins , , Campus Gurupi-Badejós, P.O. Box 66 , , ,
- 2Aeronautics Institute of Technology , , Praça Marechal Eduardo Gomes, 50, Vila das Acácias, São José dos Campos , ,
Abstract
The growing demand for aviation fuels and the progressive depletion of petroleum resources pose challenges related to transportation logistics, pollution, and technological development, making the advancement of sustainable aviation fuels (SAFs) imperative. In this context, computational research plays a critical role in optimizing production methodologies and predicting compounds with physicochemical properties comparable to those of conventional kerosenes. In this context, this study evaluated the performance of different DFT approximations (B3LYP, M06-2X, and M08-HX) and composite methodologies (G4 and G4-MP2) in predicting combustion enthalpies of organic molecules with high potential as SAF candidates. Initially, the experimental enthalpies of combustion were analyzed to assess the accuracy of each theoretical approach. The analysis was extended to cycloparaffins synthesized, which are promising SAF candidates due to their high energy content and suitable flash and freezing points. The results showed that the relative error tended to stabilize for molecules with higher combustion energies. The enthalpy of combustion calculated by the M08-HX method presented errors comparable to those of G4-MP2. The DFT methods demonstrated greater accuracy when employing the combustion energy correction proposed in this study, highlighting the viability of density functional theory (DFT) approximations. The analysis of complex structures at a significantly lower computational cost than composite methodological approaches indicates that the careful selection and empirical refinement of theoretical methods allow for a more accurate prediction of the combustion enthalpies.
Related
- Evaporative Cooling and Secondary Combustion in a Liquid-Hydrocarbon Rotating Detonation Combustor with Dual-Purpose Head-End Injection
- Physics-Informed Latent Neural ODEs for Reduced-Order Modeling of Hydrogen, Ammonia, and Methane Combustion Kinetics
- Physics-Guided Machine Learning for Predictive Turbulent Combustion Simulation
- Role of flame localization in wavemaker regions on the suppression of combustion instability in turbulent partially-premixed methane flames
- Thermodynamics-Informed Input Reparameterization for Neural Prediction of Real-Fluid Thermodynamic Properties in Supercritical Combustion
BibTeX
@article{silva2026improved,
title = {{Improved Combustion Enthalpy Predictions Obtained by DFT-Based Methods through Empirical Correction: A Study of Cycloparaffins for Sustainable Aviation Fuel}},
author = {Thiago Soares Silva and Luiz Fernando de Araujo Ferrão and Douglas Henrique Pereira},
journal = {ACS Omega},
year = {2026},
month = oct,
doi = {10.1021/acsomega.6c08844},
url = {https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c08844/5456480/Improved-Combustion-Enthalpy-Predictions-Obtained},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Improved Combustion Enthalpy Predictions Obtained by DFT-Based Methods through Empirical Correction: A Study of Cycloparaffins for Sustainable Aviation Fuel
AU - Thiago Soares Silva
AU - Luiz Fernando de Araujo Ferrão
AU - Douglas Henrique Pereira
PY - 2026
DA - 2026/10/22
JO - ACS Omega
DO - 10.1021/acsomega.6c08844
UR - https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c08844/5456480/Improved-Combustion-Enthalpy-Predictions-Obtained
AB - The growing demand for aviation fuels and the progressive depletion of petroleum resources pose challenges related to transportation logistics, pollution, and technological development, making the advancement of sustainable aviation fuels (SAFs) imperative. In this context, computational research plays a critical role in optimizing production methodologies and predicting compounds with physicochemical properties comparable to those of conventional kerosenes. In this context, this study evaluated the performance of different DFT approximations (B3LYP, M06-2X, and M08-HX) and composite methodologies (G4 and G4-MP2) in predicting combustion enthalpies of organic molecules with high potential as SAF candidates. Initially, the experimental enthalpies of combustion were analyzed to assess the accuracy of each theoretical approach. The analysis was extended to cycloparaffins synthesized, which are promising SAF candidates due to their high energy content and suitable flash and freezing points. The results showed that the relative error tended to stabilize for molecules with higher combustion energies. The enthalpy of combustion calculated by the M08-HX method presented errors comparable to those of G4-MP2. The DFT methods demonstrated greater accuracy when employing the combustion energy correction proposed in this study, highlighting the viability of density functional theory (DFT) approximations. The analysis of complex structures at a significantly lower computational cost than composite methodological approaches indicates that the careful selection and empirical refinement of theoretical methods allow for a more accurate prediction of the combustion enthalpies.
SN - 2470-1343
ER -