Quasi-static deformation simulations of molecular crystals
Identification of the mechanical performance of pharmaceuticals in the drug discovery process can determine the tabletability of a target molecule. Determination of the active slip systems and their ranking in molecular crystals is challenging because molecules offer a set of configurational variabl...
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| Format: | Journal Article |
| Language: | English |
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ROYAL SOC CHEMISTRY
2023
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| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/90751 |
| _version_ | 1848765417560997888 |
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| author | Hamad, Mustafa S. Boissier, C. Calo, Victor Gale, Julian Nilsson Lill, S.O. Parkinson, Gordon M. Rohl, Andrew |
| author_facet | Hamad, Mustafa S. Boissier, C. Calo, Victor Gale, Julian Nilsson Lill, S.O. Parkinson, Gordon M. Rohl, Andrew |
| author_sort | Hamad, Mustafa S. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Identification of the mechanical performance of pharmaceuticals in the drug discovery process can determine the tabletability of a target molecule. Determination of the active slip systems and their ranking in molecular crystals is challenging because molecules offer a set of configurational variables absent from metallic or simple ionic materials, such as bond rotations, molecular rotations, and the relative orientation of molecules. This paper uses two computational methods, the rigid-block and tensor-based shearing methods, to calculate the slip barriers and gain insights regarding the slip deformation of simple molecular crystalline materials, using diatomic solid oxygen and anthracene as examples. Both methods use constrained quasi-static energy minimisation to simulate the materials' displacement and homogeneous shearing. These shearing methods rank the slip systems in oxygen and anthracene in agreement with experiment, including those reported herein where two previously unknown active slip systems in the basal plane of anthracene were identified independently from the computations. Internal degrees of freedom, in the form of shear-induced molecular rotations, critically influence the slip barriers and deformation mechanism. Our results uncover rotational twinning, which is linked to crystallographic symmetry rather than partial dislocations, while homogeneous shear of anthracene leads to a series of polymorphic transitions. The results also provide alternative interpretations of slip-observed morphologies. |
| first_indexed | 2025-11-14T11:34:55Z |
| format | Journal Article |
| id | curtin-20.500.11937-90751 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:34:55Z |
| publishDate | 2023 |
| publisher | ROYAL SOC CHEMISTRY |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-907512024-01-24T00:16:13Z Quasi-static deformation simulations of molecular crystals Hamad, Mustafa S. Boissier, C. Calo, Victor Gale, Julian Nilsson Lill, S.O. Parkinson, Gordon M. Rohl, Andrew Science & Technology Physical Sciences Chemistry, Multidisciplinary Crystallography Chemistry METASTABLE ANTHRACENE PLASTIC-DEFORMATION ATTACHMENT ENERGY SLIP SYSTEMS BASAL SLIP VISUALIZATION PHASE SHEAR IDENTIFICATION TRANSITION Identification of the mechanical performance of pharmaceuticals in the drug discovery process can determine the tabletability of a target molecule. Determination of the active slip systems and their ranking in molecular crystals is challenging because molecules offer a set of configurational variables absent from metallic or simple ionic materials, such as bond rotations, molecular rotations, and the relative orientation of molecules. This paper uses two computational methods, the rigid-block and tensor-based shearing methods, to calculate the slip barriers and gain insights regarding the slip deformation of simple molecular crystalline materials, using diatomic solid oxygen and anthracene as examples. Both methods use constrained quasi-static energy minimisation to simulate the materials' displacement and homogeneous shearing. These shearing methods rank the slip systems in oxygen and anthracene in agreement with experiment, including those reported herein where two previously unknown active slip systems in the basal plane of anthracene were identified independently from the computations. Internal degrees of freedom, in the form of shear-induced molecular rotations, critically influence the slip barriers and deformation mechanism. Our results uncover rotational twinning, which is linked to crystallographic symmetry rather than partial dislocations, while homogeneous shear of anthracene leads to a series of polymorphic transitions. The results also provide alternative interpretations of slip-observed morphologies. 2023 Journal Article http://hdl.handle.net/20.500.11937/90751 10.1039/d2ce01426b English http://purl.org/au-research/grants/arc/FL180100087 ROYAL SOC CHEMISTRY fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Multidisciplinary Crystallography Chemistry METASTABLE ANTHRACENE PLASTIC-DEFORMATION ATTACHMENT ENERGY SLIP SYSTEMS BASAL SLIP VISUALIZATION PHASE SHEAR IDENTIFICATION TRANSITION Hamad, Mustafa S. Boissier, C. Calo, Victor Gale, Julian Nilsson Lill, S.O. Parkinson, Gordon M. Rohl, Andrew Quasi-static deformation simulations of molecular crystals |
| title | Quasi-static deformation simulations of molecular crystals |
| title_full | Quasi-static deformation simulations of molecular crystals |
| title_fullStr | Quasi-static deformation simulations of molecular crystals |
| title_full_unstemmed | Quasi-static deformation simulations of molecular crystals |
| title_short | Quasi-static deformation simulations of molecular crystals |
| title_sort | quasi-static deformation simulations of molecular crystals |
| topic | Science & Technology Physical Sciences Chemistry, Multidisciplinary Crystallography Chemistry METASTABLE ANTHRACENE PLASTIC-DEFORMATION ATTACHMENT ENERGY SLIP SYSTEMS BASAL SLIP VISUALIZATION PHASE SHEAR IDENTIFICATION TRANSITION |
| url | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/90751 |