Theory and simulation of nucleation and crystal growth (A04)

该项目利用多尺度模拟方法来研究成核和晶体生长，重点是控制各向异性纳米颗粒形成的微观原理和驱动力。重点放在规模桥接技术上。在克服了降低分辨率模型的典型方法学挑战并设计了再现实验观察到的非经典矿化中间体(如成核前结构和无定形中间体)的模型后，该方法现在将推广到与CRC(钙蒙脱石、聚乙烯纳米晶)相关的体系，这将特别侧重于研究添加剂对成核和生长的影响。

This project utilizes a multi-scale simulation approach to study nucleation and crystal growth, with emphasis on the microscopic principles and driving forces that govern the formation of anisotropic nanoparticles. A focus is laid on scale-bridging techniques. Having overcome the typical methodological challenges of reduced resolution models and with models devised that reproduce experimentally observed non-classical mineralization intermediates such as prenucleation structures and amorphous intermediates, the approach will now be generalized for systems relevant to the CRC (Ca-smectite, polyethylene nanocrystals) This will focus in particular on investigating the effect of additives on nucleation and growth.