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Evaluation of electrostatic descriptors for predicting crystalline density.

Betsy M Rice1, Edward F C Byrd

  • 1Weapons and Materials Research Directorate, US Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA. betsy.rice.civ@mail.mil

Journal of Computational Chemistry
|July 2, 2013
PubMed
Summary

Electrostatic corrections significantly improve quantum-mechanical predictions of crystal densities for energetic materials. This enhanced method refines crystal density calculations for both neutral and ionic compounds.

Keywords:
crystal densitydensity functional theoryelectrostatic potentialenergetic materialsquantum chemistry

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Crystallography

Background:

  • Accurate prediction of crystal densities is crucial for energetic materials.
  • Previous quantum-mechanically based methods estimated density using molecular volumes.
  • These earlier methods did not fully account for electrostatic interactions.

Purpose of the Study:

  • To evaluate the impact of electrostatic corrections on predicting crystal densities.
  • To refine quantum-mechanical methods for molecular energetic materials.
  • To improve accuracy for both neutral and ionic compounds.

Main Methods:

  • Utilized molecular volumes defined by a 0.001 a.u. electron density isosurface.
  • Incorporated electrostatic corrections based on electrostatic potential mapped onto the electron density isosurface.
  • Parameterized corrections using 180 neutral and 23 ionic CHNO molecular systems.

Main Results:

  • For neutral compounds, root mean square (rms) percent deviation decreased to 2.7% and average absolute error to 0.035 g/cm³.
  • For ionic compounds, rms percent deviation decreased to 3.7% and average absolute error to 0.045 g/cm³.
  • Observed significant reductions in prediction errors compared to methods without electrostatic corrections.

Conclusions:

  • Electrostatic corrections provide a substantial improvement over earlier quantum-mechanical methods for crystal density prediction.
  • The refined method enhances the accuracy for both neutral and ionic molecular energetic materials.
  • This work highlights the importance of electrostatic interactions in solid-state density calculations.