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

Suter, JL; Anderson, RL; Greenwell, HC; Coveney, PV; (2009) Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals. J MATER CHEM , 19 (17) 2482 - 2493. 10.1039/b820445d.

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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.

Type:Article
Title:Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals
DOI:10.1039/b820445d
Keywords:LAYERED DOUBLE HYDROXIDES, MONTE-CARLO-SIMULATION, DISSIPATIVE PARTICLE DYNAMICS, POLYMER MELT INTERCALATION, COMPUTER-SIMULATION, THERMOMECHANICAL PROPERTIES, MONTMORILLONITE CRYSTAL, NANOCOMPOSITES, WATER, UNDULATIONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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