Synthesis of caged high-energy-density fuel as potential high-performance energetic additive for liquid aerospace fuel

Ma, Shuang; Chen, Ying; Liu, Xianlong; Pan, Lun; Zhang, Xiangwen; Zou, Ji‐Jun

doi:10.1016/j.fuproc.2022.107179

Cited by 7 publications

(5 citation statements)

References 37 publications

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“…After that, this biradical intermediate is cyclized through the transition state (TS2) to form a four‐membered ring compound (TS2′). Eventually, the four‐membered ring compound relaxes back to the ground state and forms a four‐membered ring copolymer (Co‐adduct) 32,36–39 …”

Section: Resultsmentioning

confidence: 99%

“…By contrast, ketene photosensitizers are really desirable, especially α‐β conjugated ketenes with adjacent C=O and C=C. C=O acts as self‐sensitizer 17,29–31 and cannot participate in [2 + 2] photocycloaddition, and the adjacent C=C will cyclize to generate cyclobutane structure 32–35 . Therefore, lignocellulose‐derived CHOE is selected as the ideal photosensitizer in this system to study photoinduced cycloaddition.…”

Section: Resultsmentioning

confidence: 99%

“…C=O acts as self-sensitizer 17,[29][30][31] and cannot participate in [2 + 2] photocycloaddition, and the adjacent C=C will cyclize to generate cyclobutane structure. [32][33][34][35] Therefore, lignocellulose-derived CHOE is selected as the ideal photosensitizer in this system to study photoinduced cycloaddition.…”

Section: Theoretical Calculationmentioning

confidence: 99%

“…Eventually, the fourmembered ring compound relaxes back to the ground state and forms a four-membered ring copolymer (Co-adduct). 32,[36][37][38][39] To further figure out the reaction process of self-sensitized [2 + 2] photocycloaddition, the energy barrier of each reaction process was explored by DFT calculation, with the results shown in Figure 4.…”

Section: Optimization Of [2 + 2] Photocycloaddition Reaction Conditionsmentioning

confidence: 99%

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Mechanism and kinetics of self‐sensitized photocycloaddition of cyclohexenone and norbornene

Chen,

Zhang,

Guo

et al. 2024

AIChE Journal

Self Cite

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Solar‐driven conversion of renewable biomass resources into high‐density hydrocarbon fuels can effectively realize biomass valorization and renewable energy conversion. In this work, an efficient self‐sensitized [2 + 2] photocycloaddition process is explored to develop highly strained fuel with high yield using norbornene and biomass‐derived cyclohexenone as feedstocks. The enhancement mechanism is revealed by phosphorescent measurement and theoretical calculation, and a reasonable reaction path for self‐sensitized [2 + 2] co‐cycloaddition is proposed. When using methanol as solvent, the apparent activation energy of co‐cycloaddition is 21.37 W/mol, which is lower than that of self‐cycloaddition (31.57 W/mol). Importantly, the jet‐fuel‐range highly strained fuel has high density (0.986 g/cm3) and high volumetric net heat of combustion (41.14 MJ/L), which are 5.34% and 4.39% higher than those of JP‐10, respectively. This work proposes a green and effective pathway for the preparation of high‐performance hydrocarbon fuel with polycyclic‐asymmetric structure.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Theoretical Calculationmentioning

confidence: 99%

Section: Optimization Of [2 + 2] Photocycloaddition Reaction Conditionsmentioning

confidence: 99%

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Mechanism and kinetics of self‐sensitized photocycloaddition of cyclohexenone and norbornene

Chen,

Zhang,

Guo

et al. 2024

AIChE Journal

Self Cite

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“…High-energy-density fuels (HEDFs) garner significant attention owing to their substantial density and energy density, − which enhance the payload and flight range of aircraft. Prior research indicates that employed HEDFs possess high-strain polycyclic hydrocarbon structures, − as seen in fuels such as RJ-4, RJ-5, JP-10, Syntin, and caged hydrocarbon fuels. However, synthesizing these HEDFs typically entails hazardous and toxic intermediates derived from petroleum, , making the process costly, perilous, and complex.…”

Section: Introductionmentioning

confidence: 99%

Accurate Density Prediction of Sesquiterpenoid HEDFs and the Multiproperty Computing Server SesquiterPre

Yang,

Huang

et al. 2024

ACS Omega

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Accurate and rapid evaluation of density is crucial for evaluating the packing and combustion characteristics of highenergy-density fuels (HEDFs). This parameter is pivotal in the selection of high-performance HEDFs. Our study leveraged a polycyclic compound density data set and quantum chemical (QC) descriptors to establish a correlation with the target properties using the XGBoost algorithm. We utilized a recursive feature elimination method to simplify the model and developed a concise and interpretable density prediction model incorporating only six QC descriptors. The model demonstrated robust performance, achieving coefficients of determination (R 2 ) of 0.967 and 0.971 for internal and external test sets, respectively, and root-mean-square errors (RMSE) of 0.031 and 0.027 g/cm 3 , respectively. Compared to the other two mainstream methods, the marginal discrepancy between the predicted and actual molecular densities underscores the model's superior predictive ability and more usefulness for energy density calculation. Furthermore, we developed a web server (SesquiterPre, https://sespre.cmdrg.com/#/) that can simultaneously calculate the density, enthalpy of combustion, and energy density of sesquiterpenoid HEDFs, which greatly facilitates the use of researchers and is of great significance for accelerating the design and screening of novel sesquiterpenoid HEDFs.

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The prediction and assessment of properties for high energy density fuel – Adamantane derivatives: The combined DFT and molecular dynamics simulation

Yin

Ling

et al. 2023

Fuel

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Synthesis of caged high-energy-density fuel as potential high-performance energetic additive for liquid aerospace fuel

Cited by 7 publications

References 37 publications

Mechanism and kinetics of self‐sensitized photocycloaddition of cyclohexenone and norbornene

Mechanism and kinetics of self‐sensitized photocycloaddition of cyclohexenone and norbornene

Accurate Density Prediction of Sesquiterpenoid HEDFs and the Multiproperty Computing Server SesquiterPre

The prediction and assessment of properties for high energy density fuel – Adamantane derivatives: The combined DFT and molecular dynamics simulation

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