Hammond, RB (2017) Modelling Route Map: From Molecule Through the Solution State to Crystals. In: Roberts, K, Docherty, R and Tamura, R, (eds.) Engineering Crystallography: From Molecule to Crystal to Functional Form. NATO Science for Peace and Security Series A: Chemistry and Biology, PartF1 . Springer , pp. 71-108. ISBN 978-94-024-1115-7
Abstract
An introductory review is presented which places molecular scale modelling within the context of the multi-scale modelling paradigm. The link between constitutive equations for material properties and atomistic calculations is highlighted. The molecular modelling toolkit is described together with approaches for calculating the shapes of crystals and for exploring interactions between crystal surfaces and molecules in the solution environment. Similarly, approaches for the molecular modelling of solutions are described.
Metadata
| Item Type: | Book Section |
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| Authors/Creators: |
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| Editors: |
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| Keywords: | Molecular modelling Molecular mechanics Crystal habit Morphology Molecular dynamics Multi-scale |
| Dates: |
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| Institution: | The University of Leeds |
| Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
| Depositing User: | Symplectic Publications |
| Date Deposited: | 27 Oct 2017 12:30 |
| Last Modified: | 10 Nov 2017 13:10 |
| Status: | Published |
| Publisher: | Springer |
| Series Name: | NATO Science for Peace and Security Series A: Chemistry and Biology |
| Identification Number: | 10.1007/978-94-024-1117-1_6 |
| Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:123078 |
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