Transient Polymorphism in NaCl
Transient Polymorphism in NaCl
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DOI：
10.1021/ct4002027
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发表时间：
2013-06-01
影响因子：
5.5
通讯作者：
Parrinello, Michele
中科院分区：
文献类型：
--
作者：
Giberti, Federico;Tribello, Gareth A.;Parrinello, Michele
我们引入了一个新的集体变量(CV)，它可以用来增加在有偏原子模拟中观察到成核事件的频率。该CV会强制离子聚集成簇，但不会强制离子以特定模式进行自我排序。我们使用这个CV进行了元动力学模拟，以检查在氯化钠溶液中的成核作用，发现对于小的团簇尺寸，通常的块状岩盐结构比纤锌矿结构更不稳定。
We introduce a new, collective variable (CV) that can be used to increase the frequency with which nucleation events are observed in biased atomistic simulations. This CV forces the ions to aggregate into clusters but does not force the ions to order themselves in a particular pattern. We perform metadynamics simulations using this CV in order to examine nucleation in a solution of sodium chloride and find that for small cluster sizes the usual bulk rocksalt structure is less stable than a structure that resembles wurtzite.