Skip to main content
Journal cover image

Analytical van der Waals interaction potential for faceted nanoparticles.

Publication ,  Journal Article
Lee, BH-J; Arya, G
Published in: Nanoscale horizons
December 2020

Our ability to synthesize faceted nanoparticles of tunable shapes and sizes has opened up many intriguing applications of such particles. However, our progress in understanding, modeling, and simulating their collective rheology, phase behavior, and self-assembly has been hindered by the lack of analytical interparticle interaction potentials. Here, we present one of the first analytical models for the van der Waals interaction energy between faceted nanoparticles. The model was derived through various approximations that reduce the usual six-dimensional integral over particle volumes to a series of two-dimensional integrals over particle interaction areas with closed-form solutions. Comparison and analyses of energies obtained from the analytical model with those computed from exact atomistic calculations show that the model approximations lead to insignificant errors in predicted energies across all relevant particle configurations. We demonstrate that the model yields accurate energies for diverse particle shapes including nanocubes, triangular prisms, faceted rods, and square pyramids, while yielding many orders of magnitude improvement in computational efficiency compared to atomistic calculations. To make the model more accessible and to demonstrate its applicability, an open-source graphical user interface application implementing the model for nanocubes in arbitrary configurations has been developed. We expect that the analytical model will accelerate future investigations of faceted nanoparticles that require accurate calculation of interparticle interactions.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

Nanoscale horizons

DOI

EISSN

2055-6764

ISSN

2055-6756

Publication Date

December 2020

Volume

5

Issue

12

Start / End Page

1628 / 1642

Related Subject Headings

  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Lee, B.-J., & Arya, G. (2020). Analytical van der Waals interaction potential for faceted nanoparticles. Nanoscale Horizons, 5(12), 1628–1642. https://doi.org/10.1039/d0nh00526f
Lee, Brian Hyun-Jong, and Gaurav Arya. “Analytical van der Waals interaction potential for faceted nanoparticles.Nanoscale Horizons 5, no. 12 (December 2020): 1628–42. https://doi.org/10.1039/d0nh00526f.
Lee BH-J, Arya G. Analytical van der Waals interaction potential for faceted nanoparticles. Nanoscale horizons. 2020 Dec;5(12):1628–42.
Lee, Brian Hyun-Jong, and Gaurav Arya. “Analytical van der Waals interaction potential for faceted nanoparticles.Nanoscale Horizons, vol. 5, no. 12, Dec. 2020, pp. 1628–42. Epmc, doi:10.1039/d0nh00526f.
Lee BH-J, Arya G. Analytical van der Waals interaction potential for faceted nanoparticles. Nanoscale horizons. 2020 Dec;5(12):1628–1642.
Journal cover image

Published In

Nanoscale horizons

DOI

EISSN

2055-6764

ISSN

2055-6756

Publication Date

December 2020

Volume

5

Issue

12

Start / End Page

1628 / 1642

Related Subject Headings

  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 3403 Macromolecular and materials chemistry