Using osmotic pressure simulations to test potentials for ions
Using osmotic pressure simulations to test potentials for ions
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DOI：
10.1039/d0sm00957a
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发表时间：
2020-11-14
期刊：
影响因子：
3.4
通讯作者：
Milner, Scott T.
中科院分区：
文献类型：
--
作者：
Gillespie, Colin;Milner, Scott T.
本文提出了一种模拟离子溶液渗透压的新方法。以前的模拟方法将离子限制在壁之间，并且渗透压是根据维持这种限制所需的力推断出来的。在这项工作中，我们对离子施加谐波势，以在溶液中形成不均匀的浓度分布。由于该曲线是由谐波势与渗透压的力平衡产生的，因此它可用于确定整个浓度曲线上的渗透压。该方法无需专门编程即可执行，因此一般用户也可以使用。使用我们的方法，我们发现 Na+ 和 Cl- 离子的标准电位需要调整，以与高浓度下的实验渗透压保持一致。
This paper presents a new method to simulate the osmotic pressure of an ionic solution. Previous simulation methods confine ions between walls, and the osmotic pressure is inferred from the force required to maintain this confinement. In this work, we impose a harmonic potential on the ions to form a nonuniform concentration profile in the solution. As this profile arises from the force balance of the harmonic potential with the osmotic pressure, it can be used to determine the osmotic pressure across the entire concentration profile. This method can be performed without specialized programming, making it accessible to the general user. Using our method, we find that standard potentials for Na+ and Cl- ions need adjustments to be consistent with experimental osmotic pressure at high concentrations.