Computational Assessment of the Molecular Structure and Properties for High Energy Density Fuel.

High energy density fuels (HEDFs) that have high volumetric net heat of combustion (NHOC), high stability, and high environmental resistance are greatly important in the fuel field and in military bases and aerospace applications. In this paper, molecular dynamics and quantum chemistry were used to compute the significant physical properties of candidate molecules for HEDFs, such as their enthalpies of combustion, enthalpies of vaporization, densities, and melting points. A computational protocol for evaluating these properties in the fuel field was established, including a new method for estimating the melting point. By using our protocol, we found that, to improve fuel performances such as the density and volumetric NHOC, cyclopropanation is obviously better than hydrogenation. Our protocol was verified to have good accuracy and can be used to compare and assess different target molecules as potential HEDFs.