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    Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

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    Publication date
    27/01/2011
    Author
    Anwar, Jamshed
    Zahn, D.
    Keyword
    Crystal growth; molecular simulation; nucleation; nanocrystals; theoretical chemistry
    Peer-Reviewed
    Yes
    
    Metadata
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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.
    URI
    http://hdl.handle.net/10454/4759
    Version
    published version paper
    Citation
    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].
    Link to publisher’s version
    http://onlinelibrary.wiley.com/doi/10.1002/anie.201000463/abstract
    Type
    Article
    Collections
    Life Sciences Publications

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