从水溶液中核化NaCl:临界尺寸,离子附着动力学和速率
Nils E R Zimmermann, Bart Vorselaars1, David Quigley1
1Department of Physics and Centre for Scientific Computing, University of Warwick , Coventry, CV4 7AL, U.K.
Journal of the American Chemical Society
|September 16, 2015
概括
使用原子模拟研究了化 (NaCl) 的核化. 离子溶解限制了附着,但模拟的速率比实验值快很多次,这表明当前模型中缺少的因素.
科学领域:
- 材料科学
- 物理化学
- 地质化学
背景情况:
- 核化和晶体生长是材料科学,气候建模,生物矿物化和制药等多个领域的关键过程.
- 了解核化的基本机制和动力学仍然是理论和实验方法的重大挑战.
- 化 (NaCl) 核化作为研究这些复杂现象的模型系统.
研究的目的:
- 研究超和盐水中的化 (NaCl) 的核化机制和动力学.
- 将原子模拟结果与经典核化理论和实验数据进行比较.
- 确定NaCl核和晶体生长的速度限制步骤.
主要方法:
- 使用种子原子模拟来模拟NaCl核.
- 采用多态特异的顺序参数来描述核化路径.
- 应用经典核化理论的元素进行动力分析.
- 在现实的超和水平上进行模拟,以便与实验数据进行直接比较.
主要成果:
- 主要通过常见的岩盐结构观察到NaCl核.
- 确定了离子溶解,而不是扩散,作为对离子附着的主要阻力.
- 通过两种不同的分析方法实现了一致的附着动力学.
- 发现计算的核化速率比可比超和的实验测量速度快15到30个数量级.
结论:
- 离子溶解是控制NaCl核化动力的关键因素.
- 目前的原子学模拟和经典核化理论可能无法完全捕捉控制核化速率的所有相关物理过程.
- 模拟和实验速率之间的显著差异凸显了对核化模型中可能缺失的机制或参数的进一步调查的需要.
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