Simulating micrometre-scale crystal growth from solution
Simulating micrometre-scale crystal growth from solution
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DOI：
10.1038/nature04173
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发表时间：
2005-11-03
期刊：
影响因子：
64.8
通讯作者：
Gale, JD
中科院分区：
文献类型：
--
作者：
Piana, S;Reyhani, M;Gale, JD
了解晶体生长对于控制工业分离和纯化过程中使用的结晶至关重要。由于固体通过其表面相互作用，晶体形状可以影响化学和物理性质（1）。热力学形态可以很容易地预测（2），但大多数颗粒形状实际上是由组装发生的原子生长过程的动力学控制的（3）。在这里，我们研究了尿素-溶剂界面在纳米尺度和报告动力学蒙特卡罗模拟的微米尺度的三维尿素晶体的生长。这些模拟准确地再现了实验观察到的晶体生长。与先前的晶体生长模型（4-6）不同，没有假设可以从独立生长表面的结果或从表面缺陷浓度的先验规范构建形态。这种方法提供了深入了解溶剂的作用，过饱和度，以及扩展缺陷（如螺旋位错）对晶体生长的贡献。它还将通过原位原子力显微镜在纳米尺度上进行的观察与在宏观水平上进行的观察联系起来。如果扩展到包括添加剂，该技术可能会导致计算机辅助设计的晶体。
Understanding crystal growth is essential for controlling the crystallization used in industrial separation and purification processes. Because solids interact through their surfaces, crystal shape can influence both chemical and physical properties(1). The thermodynamic morphology can readily be predicted(2), but most particle shapes are actually controlled by the kinetics of the atomic growth processes through which assembly occurs(3). Here we study the urea - solvent interface at the nanometre scale and report kinetic Monte Carlo simulations of the micrometre- scale three-dimensional growth of urea crystals. These simulations accurately reproduce experimentally observed crystal growth. Unlike previous models of crystal growth(4-6), no assumption is made that the morphology can be constructed from the results for independently growing surfaces or from an a priori specification of surface defect concentration. This approach offers insights into the role of the solvent, the degree of supersaturation, and the contribution that extended defects ( such as screw dislocations) make to crystal growth. It also connects observations made at the nanometre scale, through in situ atomic force microscopy, with those made at the macroscopic level. If extended to include additives, the technique could lead to the computer-aided design of crystals.