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Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives

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Abstract

Polynitrogen explosives, such as N4 (Td), are promising high-energy–density materials with environmentally friendly decomposing products. In this study, the density of unsynthesized N4 (Td), has been theoretically predicted to estimate their performance by using molecular dynamics (MD) simulations. The intermolecular interactions are described by the Dreiding-like 12-6 Lennard-Jones (LJ) potential. The parameters of 12-6 LJ potential for N4 (Td) have been re-optimized after considering some important factors in terms of the stability and reliability of the results, such as the amount of samplings, target densities, temperature, initial sampling force fields, the cutoff values of binding energies, and three-body interactions. The accuracy of the reparameterized 12-6 LJ potentials have been validated through the comparison of the CCSD(T)/CBS and MP2/cc-PVDZ binding energies of face-to-face dimer configurations with the center-to-center distances from 2.8–7 Å. Our MD results predict that N4 (Td) is gaseous at the standard temperature and pressure since its average density is 0.002 g cm−3. However, N4 (Td) can be condensed when the temperature is lowered than 250 K at 1 atm. or the pressure is higher than 55 atm. at the room temperature.

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Acknowledgments

We thank National Science Foundation of China (Grants: 21173138), Fundamental Research Funds for the Central Universities (Grant: GK201303004), and Shaanxi Innovative Team of Key Science and Technology (2013KCT-17) for financial support.

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Authors and Affiliations

  1. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an City, 710062, China

    S. S. Zhu, T. Xu & S. W. Yin

  2. Centre for Clean Environment and Energy, Griffith School of Environment, Griffith University, Gold Coast Campus, Gold Coast, QLD, 4222, Australia

    Y. Wang

Authors
  1. S. S. Zhu
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  2. T. Xu
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  3. S. W. Yin
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  4. Y. Wang
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Correspondence to S. W. Yin or Y. Wang.

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Zhu, S.S., Xu, T., Yin, S.W. et al. Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives. Theor Chem Acc 135, 56 (2016). https://doi.org/10.1007/s00214-015-1800-x

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