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In the ZINC20 database, with the aid of maximum substructure searches, common substructures were obtained from molecules with high-strain-energy and combustion heat values, and further provided domain knowledge on how to design high-energy-density hydrocarbon (HEDH) fuels. Notably, quadricyclane and syntin could be topologically assembled through these substructures, and the corresponding assembled schemes guided the design of 20 fuel molecules (ZD-1 to ZD-20). The fuel properties of the molecules were evaluated by using group-contribution methods and density functional theory (DFT) calculations, where ZD-6 stood out due to the high volumetric net heat of combustion, high specific impulse, low melting point, and acceptable flash point. Based on the neural network model for evaluating the synthetic complexity (SCScore), the estimated value of ZD-6 was close to that of syntin, indicating that the synthetic complexity of ZD-6 was comparable to that of syntin. This work not only provides ZD-6 as a potential HEDH fuel, but also illustrates the superiority of learning design strategies from the data in increasing the understanding of structure and performance relationships and accelerating the development of novel HEDH fuels. [ABSTRACT FROM AUTHOR]

Two types of graphite/diamond (GD) particles with different ash content was applied to prepare new electroconductive polylactide (PLA)-based nanocomposites. Four samples of nanocomposites for each type of GD particles with mass fraction 0.01, 0.05, 0.10, and 0.15 were prepared via an easily scalable method—melt blending. The samples were subjected to the studies of electrical properties via broadband dielectric spectroscopy. The results indicated up to eight orders of magnitude improvement in the electrical conductivity and electrical permittivity of the most loaded nanocomposites, in reference to the neat PLA. Additionally, the influence of ash content on the electrical conductivity of the nanocomposites revealed that technologically less-demanding fillers, i.e., of higher ash content, were the most beneficial in the light of nanofiller dispersibility and the final properties. [ABSTRACT FROM AUTHOR]