论文标题
LICL-WATER的模拟：集中和过冷的影响
Simulations of LiCl-Water: The Effects of Concentration and Supercooling
论文作者
论文摘要
LICL的水溶液可能是与低温下液态水复杂性相关的研究最多的电解质溶液。尽管有大量可用的实验数据在这种情况下几乎没有在LICL解决方案上进行任何计算研究。在这项研究中，我们在环境和过冷的条件下对LICL水的分子动力学模拟进行了大浓度范围。获得的分子见解提供了有关离子的存在如何影响氢键网络的信息。发现当考虑过冷状态时，这种影响会发生明显变化。尽管水分子的局部结构超出了第一个水合壳，但在室温下的浓度几乎没有变化，但在低温下为这些分子发现了变化。此外，我们仔细检查了该系统中相位分离的可能性，如几项实验研究所示。我们的分析并未显示在240 K处这种相位分离的迹象，但与在较低温度下可能的分离是一致的。
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were performed on LiCl solutions in this context. In this study, we present molecular dynamics simulations of LiCl-water at ambient and supercooled conditions spanning a large concentration range. The molecular insight gained provides information on how the presence of the ions impacts the hydrogen bond network. It is found that this influence changes appreciably when supercooled states are considered. While the local structure of water molecules beyond the first hydration shells barely changes with concentration at room temperature, a change is found for those molecules at low temperature. Additionally, we scrutinize the possibility of a phase separation in this system as indicated by several experimental studies. Our analyses do not show signs of such a phase separation at 240 K, but are consistent with a possible separation at even lower temperatures.
