Gillespie Colin, Milner Scott T
326 Crestview Circle, Media, PA, USA.
Soft Matter. 2020 Nov 4;16(42):9816-9821. doi: 10.1039/d0sm00957a.
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.
本文提出了一种模拟离子溶液渗透压的新方法。以往的模拟方法将离子限制在壁之间，渗透压是通过维持这种限制所需的力来推断的。在这项工作中，我们对离子施加一个谐振势，以在溶液中形成一个非均匀的浓度分布。由于这种分布是由谐振势与渗透压的力平衡产生的，它可用于确定整个浓度分布上的渗透压。该方法无需专门编程即可执行，普通用户也能使用。使用我们的方法，我们发现Na+和Cl-离子的标准势需要调整，以便在高浓度下与实验渗透压一致。
