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Assessment of density prediction methods based on molecular surface electrostatic potential.

Ayushi Nirwan1, Alka Devi1, Vikas D Ghule2

  • 1Department of Chemistry, National Institute of Technology Kurukshetra, Kurukshetra, Haryana, 136119, India.

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|June 21, 2018
PubMed
Summary

The Politzer and Rice methods accurately predict the density of CHNO explosives. This study evaluated various molecular surface electrostatic potential (MESP)-based approaches for 221 compounds, aiding future energetic material development.

Keywords:
CHNO explosivesDensityElectrostatic potentialMESPNitrate-esters

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Accurate density prediction is crucial for designing new energetic materials.
  • Molecular Surface Electrostatic Potential (MESP)-based methods offer a promising avenue for computational density estimation.
  • Existing MESP methods require rigorous validation for diverse energetic compound classes.

Purpose of the Study:

  • To compare the accuracy of different MESP-based methods for calculating the density of CHNO explosives.
  • To identify reliable MESP approaches for predicting the density of a wide range of CHNO explosives.
  • To guide the selection of appropriate computational tools for energetic materials research.

Main Methods:

  • Calculated densities for 221 CHNO explosives using molecular volume, Lee, Kim, Politzer, and Rice methods.
  • Classified CHNO explosives into seven distinct groups based on chemical structure and functional groups.
  • Compared computed densities against experimental values to assess method effectiveness.

Main Results:

  • The Politzer and Rice methods demonstrated high accuracy in predicting CHNO explosive densities.
  • The study evaluated 221 CHNO explosives across seven structural categories.
  • Other MESP-based methods showed varying degrees of predictive capability.

Conclusions:

  • The Politzer and Rice methods are suitable for predicting the density of CHNO explosives.
  • This research provides valuable insights for selecting MESP-based approaches in energetic materials design.
  • The findings can direct future research towards developing novel CHNO explosives with desired properties.