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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations
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Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations

机译：盐从蒸发的水溶液中结晶的分子动力学模拟

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摘要

Molecular simulations of crystal nucleation and growth from an evaporating salt solution are presented. Despite the fact that crystallization from solution is the most common way of producing crystals in nature, it has not been simulated on a computer with molecular resolution. We show that such calculations are feasible both for clusters and for extended systems, containing initially an almost saturated solution of sodium chloride. Moreover, we demonstrate that, within a broad range of external conditions, the nanosecond time scale computer simulations robustly and reproducibly display the onset of salt crystallization from solution. We also provide analysis at an atomic resolution and establish the role of water molecules in the process. The present simulations provide unique information about the mechanism and dynamics of nucleation and crystal growth from an evaporating solution. Such information can be used for predictions of morphologies and growth rates of macroscopic crystals from first principles.
机译：提出了从蒸发盐溶液中结晶成核和生长的分子模拟。尽管事实上从溶液中结晶是自然界中最常见的生产晶体的方法，但尚未在具有分子分辨率的计算机上进行模拟。我们表明，对于最初包含几乎饱和的氯化钠溶液的群集和扩展系统而言，此类计算都是可行的。此外，我们证明，在广泛的外部条件下，纳秒级时标计算机模拟可以可靠且可重现地显示盐从溶液中结晶的开始。我们还提供原子分辨率的分析，并确定水分子在该过程中的作用。本模拟提供了有关蒸发溶液中成核和晶体生长的机理和动力学的独特信息。这样的信息可以用于根据第一原理预测宏观晶体的形态和生长速率。

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