Morgan John W R, Wales David J
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.
Nanoscale. 2014 Sep 21;6(18):10717-26. doi: 10.1039/c4nr02670e. Epub 2014 Aug 6.
A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts. In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum. This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.
一种短程成对莫尔斯势被用于对具有平面形态的胶体团簇进行建模。通过盆地跳跃全局优化和离散路径采样获得的势和自由能全局最小值以及重排路径得到了表征。使用不连通图对势和自由能景观进行了可视化。发现短程势有利于密堆积结构,势能主要由最近邻接触的数量控制。在准简并情况下,自由能全局最小值可能与势能全局最小值不同。这种差异是由于对称效应,导致对称性较低的结构具有更高的熵。