Application of information technologies, including quantum chemistry methods, in creating high-efficiency fuel compositions

This paper discusses the methodology for creating new fuels. The development of a laboratory fuel sample includes preparing technical requirements, selecting components, theoretically assessing key characteristics, experimental investigation of components properties, mathematical modeling, and performing optimization studies. The approach utilizes models to calculate thermophysical and thermochemical properties, critical parameters, combustion characteristics, as well as models for thermal degradation, oxidation, and combustion. A model for octane thermolysis was developed using quantum chemistry methods CBS and DLPNO-CCSD(T)/aug-cc-pVTZ.