Computational Biophysics Laboratory, Institute of Pharmaceutical Innovation, University of Bradford, Bradford, BD7 1DP, UK.
Angew Chem Int Ed Engl. 2011 Feb 25;50(9):1996-2013. doi: 10.1002/anie.201000463. Epub 2011 Jan 26.
Exploring nucleation processes by molecular simulation provides a mechanistic understanding at the atomic level and also enables kinetic and thermodynamic quantities to be estimated. However, whilst the potential for modeling crystal nucleation and growth processes is immense, there are specific technical challenges to modeling. In general, rare events, such as nucleation cannot be simulated using a direct "brute force" molecular dynamics approach. The limited time and length scales that are accessible by conventional molecular dynamics simulations have inspired a number of advances to tackle problems that were considered outside the scope of molecular simulation. While general insights and features could be explored from efficient generic models, new methods paved the way to realistic crystal nucleation scenarios. The association of single ions in solvent environments, the mechanisms of motif formation, ripening reactions, and the self-organization of nanocrystals can now be investigated at the molecular level. The analysis of interactions with growth-controlling additives gives a new understanding of functionalized nanocrystals and the precipitation of composite materials.
通过分子模拟探索成核过程可以在原子水平上提供对成核机制的理解,还可以估计动力学和热力学参数。然而,虽然对晶体成核和生长过程进行建模的潜力是巨大的,但建模仍然存在特定的技术挑战。一般来说,使用直接的“暴力”分子动力学方法无法模拟成核等罕见事件。传统分子动力学模拟能够达到的有限时间和长度尺度激发了许多进步,以解决被认为超出分子模拟范围的问题。虽然可以从有效的通用模型中探索一般的见解和特征,但新方法为逼真的晶体成核场景铺平了道路。现在可以在分子水平上研究溶剂环境中单个离子的缔合、基序形成机制、熟化反应以及纳米晶体的自组织。与控制生长的添加剂的相互作用分析提供了对功能化纳米晶体和复合材料沉淀的新认识。