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

Abstract

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.

Densities and Viscosities for the Ternary Mixtures of n-Undecane (1) + Butylcyclohexane (2) + 1-Pentanol (3) and Corresponding Binaries at T = (293.15 to 333.15) K

“…For an aerospace vehicle of limited volume, increasing the energy density of the applied fuel can help reduce tank volume or extend flight range and/or increase payload without changing the fuel tank. The energy density of the fuel is directly determined by the density, and the density is always positively correlated with the former. − Viscosity directly affects the engine performance, the convective heat transfer process, the fluidity, and the atomization performance of fuels. − For example, low viscosity helps the injection of fuel into the nozzle, which relieves the pressure of the fuel delivery of a fuel atomization process. ,− Therefore, accurate measurement and detailed analyses of the physical data of surrogate fuels will contribute to the development of high-performance aviation kerosene for hypersonic aircrafts.…”

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

“…High-density aviation fuels used in scramjets have recently been extensively studied based on the need for higher Mach-number flight speeds for aircraft. There has been a lot of works on high-energy density aviation fuel synthesis 71 , experimental research [72][73][74] and quantum mechanics research [74][75][76] . At the same time, researches on the pyrolysis or oxidation mechanisms of high-density aviation fuels by using reactive molecular dynamics are also steadily progressing.…”

“…There has been a lot of work on high-energy density aviation fuel synthesis, 71 experimental research [72][73][74] and quantum mechanics research. [74][75][76] At the same time, research on the pyrolysis or oxidation mechanisms of high-density aviation fuels by using reactive molecular dynamics is also steadily progressing.…”

Zeolite Catalytic Simmons–Smith Cyclopropanation of Alkenes for the Synthesis of High-Energy-Density Fuels

“…0.02−0.07 g/cm 3 compared to the hydrogenation of C�C bond. 11,12 Indeed, several fuels with higher density, calorific value, and specific impulse than currently used missile fuel like JP-10 and rocket fuel like RP-1 have been synthesized using the cyclopropanation reaction of cyclic alkenes such as cyclopentene, norbornene, and pinene. 9,13−18 Several methods have been developed for the synthesis of cyclopropane compounds, including carbene cyclopropanation, 19,20 Simmons−Smith cyclopropanation, 21−23 ylide cyclopropanation, 24−26 , and Grignard reagent-mediated cyclopropa-nation.…”

“…The cyclopropanation of one CC bond can increase the density by ca. 0.02–0.07 g/cm 3 compared to the hydrogenation of CC bond. , Indeed, several fuels with higher density, calorific value, and specific impulse than currently used missile fuel like JP-10 and rocket fuel like RP-1 have been synthesized using the cyclopropanation reaction of cyclic alkenes such as cyclopentene, norbornene, and pinene. ,− …”