Energy barriers and mechanisms in solid–solid polymorphic transitions exhibiting cooperative motion
Energy barriers and mechanisms in solid–solid polymorphic transitions exhibiting cooperative motion
复制标题
固-固多晶型转变中表现出协同运动的能量和机制
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
H. Cuppen
中科院分区：
文献类型：
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作者：
J. Ende;B. Ensing;H. Cuppen
在分子尺度上理解分子晶体内的固-固多晶型转变是一项具有挑战性的任务。然而，这是至关重要的理解过渡，被认为是通过合作运动，这为未来的应用提供了一个有趣的视角发生。本文采用不同的计算方法，在分子尺度上研究了DL-正亮氨酸的β → α跃迁的能垒和机制。我们的结论是，过渡的机制是一个合作运动的双层通过一个中间状态。结果表明，局部波动的脂肪链的构象发挥了至关重要的作用，在保持合作机制可持续的大长度尺度。我们已经描述了中间状态的特征。
Understanding solid–solid polymorphic transitions within molecular crystals on the molecular scale is a challenging task. It is, however, crucial for the understanding of transitions that are thought to occur through cooperative motion, which offer an interesting perspective for future applications. In this paper, we study the energy barriers and mechanisms involved in the β → α DL-norleucine transition at the molecular scale by applying different computational techniques. We conclude that the mechanism of the transition is a cooperative movement of bilayers through an intermediate state. The results indicate that local fluctuations in the conformations of the aliphatic chains play a crucial role in keeping the cooperative mechanism sustainable at large length scales. We have characterized the intermediate state.
影响因子：
4.4
作者：
Park, S;Schulten, K
通讯作者：
Schulten, K