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Prediction of the Density of Energetic Co-crystals: a Way to Design High Performance Energetic Materials

Zohari Narges, Mohammadkhani Faezeh Ghiasvand

Central European Journal of Energetic Materials

2020

Vol. 17, no. 1

31--48

For designing a new energetic material with good performance, a knowledge of its density is required. In this study, the relationship between the densities of energetic co-crystals and their molecular structures was examined through a quantitative structure-property relationship (QSPR) method. The methodology of this research provides a new model which can relate the density of an energetic co-crystal to several molecular structural descriptors, which are calculated by Dragon software. It is indicated that the density of a co-crystal is a function of sp, OB, DU, nAT, as well as several non-additive structural parameters. The new recommended correlation was derived on the basis of the experimental densities of 50 co-crystals with various structures as a training set. The R2 or determination coefficient of the derived correlation was 0.937. This correlation provided a suitable estimate for a further 12 energetic co-crystals as a test set. Meanwhile, the predictive ability of the correlation was investigated through a cross validation method. Moreover, the new model has more reliability and performance for predicting the densities of energetic co-crystals compared to a previous one which was based on an artificial neural network approach. As a matter of fact, designing novel energetic co-crystals is possible by utilising the proposed method.

Molecular design of ultralow-k insulator materials

Zagorodniy K., Hermann H., Taut M.

Materials Science Poland

2007

Vol. 25, No. 4

1203--1211

Dielectric materials with low permittivity (low k) are required for insulation to reduce the interconnect RC-delay in deep submicron integrated circuits. Combinations of classical and quantum-theoretical approaches for the assessment of the dielectric properties of fullerene-based materials with the goal to find ultralow-k dielectrics with suitable mechanical properties were used. We study the covalent linking of C60 molecules and vary the length and chemical composition of the linker molecule as well as the linkage geometry. The (static) electric permittivities, k, and elastic bulk moduli, B, of the proposed materials are in the range of 1.7-2.2 and 5-23 GPa, respectively.