Can we predict trends in tribo-charging of pharmaceutical materials from first principles?

Michael Brunsteiner, Sarah Zellnitz, Joana T. Pinto, Julia Karrer, Amrit Paudel*

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Tribo-charging can negatively impact safety and efficacy of pharmaceutical products due to particle agglomeration and adherence to surfaces resulting in poor mixing and inaccurate dosing. Prediction of relative charging trends in-silico and from first principles could provide an efficient tool for guiding development during early formulation studies. We experimentally investigate tribo-charging of pharmaceutical compounds and compare the results with energies from electronic-structure-calculations. Calculations were performed applying different levels of theory (semi-empirical and DFT with different functionals) to estimate properties including ionization potentials (IP), and work functions (WF). The calculations are performed for single molecules assuming that, at least, relative properties of the solid phase are reproduced. Our results suggest that, independently of the level of theory, calculated IP values correlate well with experimental tribo-charging trends provided we use the adiabatic IP. By comparison, WF values, calculated by a commonly used approximation, turn out being a poor descriptor for tribo-charging trends.

Original languageEnglish
Pages (from-to)892-898
Number of pages7
JournalPowder Technology
Volume356
DOIs
Publication statusPublished - 1 Nov 2019

Keywords

  • DFT
  • Electronic structure calculations
  • Model
  • Pharmaceutical materials
  • Tribo-charging
  • Work function

ASJC Scopus subject areas

  • Chemical Engineering(all)

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