Quasi-static deformation simulations of molecular crystals

Author:

Hamad Mustafa S.1,Boissier Catherine2,Calo Victor M.3ORCID,Gale Julian D.1ORCID,Nilsson Lill Sten O.4,Parkinson Gordon M.5,Rohl Andrew L.6ORCID

Affiliation:

1. Curtin Institute for Computation and School of Molecular and Life Sciences, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia

2. Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca Gothenburg, SE-431 83, Mölndal, Sweden

3. School of Electrical Engineering, Computing and Mathematical Sciences, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia

4. Data Science & Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, SE-431 83, Mölndal, Sweden

5. Curtin University of Technology, Office of Research and Development, P. O. Box U1987, Perth, WA 6845, Australia

6. Curtin Institute for Computation and School of Electrical Engineering, Computing and Mathematical Sciences, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia

Abstract

This research employs two computational methods to simulate shear deformation of molecular crystals; it calculates slip barriers, finds rotational twinning, and predicts polymorphic transitions.

Funder

Horizon 2020

Australian Research Council

H2020 Marie Skłodowska-Curie Actions

Curtin University of Technology

National Computational Infrastructure

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

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