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

摘要

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.