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Issue 17, 2009
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Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals

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Abstract

We review the recent advances in large-scale and coarse-grained molecular dynamics applied to clay minerals. Recent advances in local and distributed high performance computational resources together with the development of efficient parallelized algorithms has enabled the simulation of increasingly realistic large-scale models of clay mineral systems. Using this improved technology, it is becoming possible to simulate realistic clay platelet sizes at an atomistic level. This has considerably extended the spatial dimensions of microscopic simulation into a domain normally encountered in mesoscopic simulation. The simulation of large-scale model systems is important to further study complex phenomena, such as the structural and mechanical properties of disordered layered materials such as clays. In order to achieve even larger length and longer time-scales coarse-grained methods are increasingly employed, capturing phenomena such as composite failure modes and intercalation.

Graphical abstract: Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals

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Publication details

The article was received on 17 Nov 2008, accepted on 13 Jan 2009 and first published on 20 Feb 2009


Article type: Feature Article
DOI: 10.1039/B820445D
Citation: J. Mater. Chem., 2009,19, 2482-2493
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    Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals

    J. L. Suter, R. L. Anderson, H. Christopher Greenwell and P. V. Coveney, J. Mater. Chem., 2009, 19, 2482
    DOI: 10.1039/B820445D

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