Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires

Eleftherios E. Gdoutos, Ravi Agrawal, Horacio D. Espinosa*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Ionic compounds pose extra challenges with the appropriate modeling of long-range coulombic interactions. Here, we study the mechanical properties of zinc oxide (ZnO) nanowires using molecular dynamic simulations with Buckingham potential and determine the suitability of the Ewald (Ann. Phys. 1921; 19) and Wolf (J. Chem. Phys. 1999; 110(17):8254-8282) summation methods to account for the long-range Coulombic forces. A comparative study shows that both the summation methods are suitable for modeling bulk structures with periodic boundary conditions imposed on all sides; however, significant differences are observed when nanowires with free surfaces are modeled. As opposed to Wolf's prediction of a linear stress-strain response in the elastic regime, Ewald's method predicts an erroneous behavior. This is attributed to the Ewald method's inability to account for surface effects properly. Additionally, Wolf's method offers highly improved computational performance as the model size is increased. This gain in computational time allows for modeling realistic nanowires, which can be directly compared with the existing experimental results. We conclude that the Wolf summation is a superior technique when modeling non-periodic structures in terms of both accuracy of the results and computational performance.

Original languageEnglish (US)
Pages (from-to)1541-1551
Number of pages11
JournalInternational Journal for Numerical Methods in Engineering
Volume84
Issue number13
DOIs
StatePublished - Dec 24 2010

Keywords

  • Ewald summation
  • Long-range interactions
  • Nanowires
  • Wolf summation

ASJC Scopus subject areas

  • Numerical Analysis
  • Engineering(all)
  • Applied Mathematics

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