Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation
Anwar, Jamshed Zahn, D.
Anwar, Jamshed
Zahn, D.
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27/01/2011
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Abstract
Exploring nucleation processes by molecular simulation can provide a
mechanistic understanding at the atomic level and also enables kinetic
and thermodynamic quantities to be estimated. However, whilst the potential for
modeling crystal nucleation and growth processes is immense, there
are specific technical challenges to modeling [that need to be tackled]. In
general, rare events, such as nucleation cannot be simulated using a
direct ¿brute force¿ molecular dynamics approach. In recent years, the limited time
and length scales that are accessible by conventional molecular
dynamics simulations have inspired a number of advances to tackle
problems that were hitherto considered outside the scope of molecular simulation.
While general insights and features could be explored from
efficient generic models, The newer methods have paved the way to realistic crystal
nucleation scenarios. The association of single ions in solvent environments,
the mechanisms of motif formation in solvents, the nucleation process itself, ripening reactions, role of additives, as well as the self-organization of nanocrystals can now all be investigated at the molecular level. The insights gained should complement experiments and enhance our fundamental understanding of the processes involved and facilitate the rational design of new materials.
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Anwar, J. and Zahn, D. (2011). Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation. Angewandte Chemie International Edition. http://dx.doi.org/10.1002/anie.201000463. [Published online in advance of print 26/01/2011].
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