Surface Engineering of the Mechanical Properties of Molecular Crystals via an Atomistic Model for Computing the Facet Stress Response of Solids.

Autor:	Almehairbi M; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Joshi VC; Pharmaceutical Materials Science and Engineering Laboratory, Department of Pharmaceutics, College of Pharmacy, University of Minnesota, Minneapolis, Minnesota, 55455, USA., Irfan A; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Saeed ZM; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Center for Catalysis and Separations, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Alkhidir T; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Center for Catalysis and Separations, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Abdelhaq AM; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Managutti PB; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Chemical Crystallography Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Dhokale B; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Department of Chemistry, University of Wyoming, Laramie, Wyoming, 82071, USA., Jadhav T; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE., Calvin Sun C; Pharmaceutical Materials Science and Engineering Laboratory, Department of Pharmaceutics, College of Pharmacy, University of Minnesota, Minneapolis, Minnesota, 55455, USA., Mohamed S; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Chemical Crystallography Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.; Center for Catalysis and Separations, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.
Jazyk:	angličtina
Zdroj:	Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Jul 05; Vol. 30 (38), pp. e202400779. Date of Electronic Publication: 2024 May 24.
DOI:	10.1002/chem.202400779
Abstrakt:	Dynamic molecular crystals are an emerging class of crystalline materials that can respond to mechanical stress by dissipating internal strain in a number of ways. Given the serendipitous nature of the discovery of such crystals, progress in the field requires advances in computational methods for the accurate and high-throughput computation of the nanomechanical properties of crystals on specific facets which are exposed to mechanical stress. Here, we develop and apply a new atomistic model for computing the surface elastic moduli of crystals on any set of facets of interest using dispersion-corrected density functional theory (DFT-D) methods. The model was benchmarked against a total of 24 reported nanoindentation measurements from a diverse set of molecular crystals and was found to be generally reliable. Using only the experimental crystal structure of the dietary supplement, L-aspartic acid, the model was subsequently applied under blind test conditions, to correctly predict the growth morphology, facet and nanomechanical properties of L-aspartic acid to within the accuracy of the measured elastic stiffness of the crystal, 24.53±0.56 GPa. This work paves the way for the computational design and experimental realization of other functional molecular crystals with tailor-made mechanical properties. (© 2024 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)
Databáze:	MEDLINE
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