论文标题
控制结晶：关于晶体成核机制的液体结构和动力学
Controlling crystallization: What liquid structure and dynamics reveal about crystal nucleation mechanisms
论文作者
论文摘要
近年来，分子模拟为晶体成核和生长的初始阶段的微观过程提供了宝贵的见解。在许多不同系统中观察到的一个关键方面是在结晶核出现之前的超冷液体中的前体形成。这些前体的结构和动力学特性决定了大范围的成核概率以及特定多晶型物的形成。这种新型的微观观点对成核机制具有进一步的影响，这对我们对成核剂的成核能力和多态性选择性的理解具有进一步的影响，因为它们似乎与它们在修饰超冷液体的结构和动力学特征的能力上有很强的联系，即液体异质性。从这个角度来看，我们重点介绍了探索液体异质性和结晶之间的联系的最新进展，包括模板的影响以及控制结晶过程的潜在影响。
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the formation of precursors in the supercooled liquid that precedes the emergence of crystalline nuclei. The structural and dynamical properties of these precursors determine to a large extend the nucleation probability as well as the formation of specific polymorphs. This novel microscopic view on nucleation mechanisms has further implications for our understanding of the nucleating ability and polymorph selectivity of nucleating agents, as these appear to be strongly linked to their ability in modifying structural and dynamical characteristics of the supercooled liquid, namely liquid heterogeneity. In this perspective, we highlight recent progress in exploring the connection between liquid heterogeneity and crystallization, including the effects of templates, and the potential impact for controlling crystallization processes.
