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

¹ Harbin Institute of Technology, School of Energy Science and Engineering, 150001 Harbin, China
² Zhengzhou Research Institute of Harbin Institute of Technology, Zhengzhou, China
³ Plekhanov Russian University of Economics, 117997 Moscow, Russia
⁴ Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry of RAS, 142432 Chernogolovka, Russia

^* Corresponding author: zhouweixing@hit.edu.cn

Abstract

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.