Molecular mechanism for the cross-nucleation between polymorphs
Molecular mechanism for the cross-nucleation between polymorphs
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DOI：
10.1021/ja063218f
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发表时间：
2006-08-16
影响因子：
15
通讯作者：
Delhommelle, Jerome
中科院分区：
文献类型：
--
作者：
Desgranges, Caroline;Delhommelle, Jerome
我们使用分子模拟来研究Lennard-Jones粒子在过冷液体中结晶的早期阶段。我们观察到发病的伴随多态性，并证明这种现象的结果从交叉成核的亚稳态多晶型物的稳定多晶型物。我们还表明，交叉成核是选择性的，因为它只发生在几乎相等的自由能的多晶型物之间。我们的模拟提供了详细的见解的分子机制伴随多态性和交叉成核之间的多晶型物。
We use molecular simulations to study the early stages of crystallization in a supercooled liquid of Lennard-Jones particles. We observe the onset of concomitant polymorphism and demonstrate that this phenomenon results from the cross-nucleation of a metastable polymorph on the stable polymorph. We also show that cross-nucleation is selective as it only takes place between polymorphs of almost equivalent free energy. Our simulations provide detailed insights into the molecular mechanism underlying concomitant polymorphism and cross-nucleation between polymorphs.