Your browser doesn't support javascript.
loading
Surface Engineering of the Mechanical Properties of Molecular Crystals via an Atomistic Model for Computing the Facet Stress Response of Solids.
Almehairbi, Mubarak; Joshi, Vikram C; Irfan, Ahamad; Saeed, Zeinab M; Alkhidir, Tamador; Abdelhaq, Aya M; Managutti, Praveen B; Dhokale, Bhausaheb; Jadhav, Thaksen; Calvin Sun, Changquan; Mohamed, Sharmarke.
Afiliación
  • 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.
  • Alkhidir T; 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; Center for Catalysis and Separations, 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.
  • 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; Chemical Crystallography Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.
  • Mohamed S; Department of Chemistry, Green Chemistry & Materials Modelling Laboratory, Khalifa University of Science and Technology, P.O. Box, 127788, Abu Dhabi, UAE.
Chemistry ; 30(38): e202400779, 2024 Jul 05.
Article en En | MEDLINE | ID: mdl-38613428
ABSTRACT
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.
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemistry Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemistry Asunto de la revista: QUIMICA Año: 2024 Tipo del documento: Article Pais de publicación: Alemania