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.
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Hammond, R.B. (2017). Modelling Route Map: From Molecule Through the Solution State to Crystals. In: Roberts, K., Docherty, R., Tamura, R. (eds) Engineering Crystallography: From Molecule to Crystal to Functional Form. NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-94-024-1117-1_6
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DOI: https://doi.org/10.1007/978-94-024-1117-1_6
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