DOI: https://doi.org/10.26089/NumMet.v24s06

Quantum-chemical simulation of high-energy fluorodinitromethylazoxy compounds

Authors

  • Vadim M. Volokhov
  • Vladimir V. Parakhin
  • Elena S. Amosova
  • David B. Lempert
  • Vladimir V. Voevodin
  • Ivan I. Akostelov

Keywords:

high performance computing
quantum chemical calculations
high energy compounds
enthalpy of formation
fluorodinitromethyl-ONN-azoxy compounds

Abstract

The work addresses to the search and study of new high-energy density materials. The physicochemical properties of a series of fluorodinitromethyl-ONN-azoxy compounds were studied. Using parallel high-performance quantum chemical calculations, the geometry of the structures was optimized using the density functional theory and the IR absorption spectra were calculated. The enthalpy of formation in the gas phase of the studied compounds was determined using the methods of the atomization reaction and the reaction of formation of the studied compounds from simple substances. The dependence of the enthalpy of formation in the gas phase on the structural features of the compounds was analyzed. Various quantum chemical methods implemented in the Gaussian 09 and NWChem software packages were compared in terms of accuracy and time costs. An assessment was made of the use of the QSPR model to determine the enthalpy of sublimation.

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Published

2024-12-24

Issue

2024: Special issue

Section

Parallel software tools and technologies

Author Biographies

Vadim M. Volokhov

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
• Chief Researcher

Vladimir V. Parakhin

N. D. Zelinsky Institute of Organic Chemistry RAS
• Researcher

Elena S. Amosova

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
• Researcher

David B. Lempert

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
• Chief Researcher

Vladimir V. Voevodin

Lomonosov Moscow State University,
Research Computing Center
• Director

Ivan I. Akostelov

Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS
• Assistant

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Copyright (c) 2024 В. М. Волохов, В. В. Парахин, Е. С. Амосова, Д. Б. Лемперт, В. В. Воеводин, И. И. Акостелов

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