Theory and simulation of nucleation and crystal growth (A04)

成核与晶体生长理论与模拟（A04）

• 批准号: 312953969
• 金额: --
• 依托单位: Arbeitsgruppe Statistische Physik
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/312953969?language=en
• 关键词: Theory; simulation; nucleation; crystal; growth

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.

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。克服了分辨率降低模型的典型方法学挑战，并设计了重现实验观察到的非经典矿化中间体（例如成核前结构和无定形中间体）的模型，该方法现在将推广到与 CRC（钙蒙皂石，聚乙烯纳米晶体）相关的系统，这将特别侧重于研究添加剂对成核和生长的影响。