Macias Elizabeth, Travesset Alex
Department of Physics and Astronomy, Iowa State University and Ames Lab, Ames, Iowa 50011, United States.
J Phys Chem B. 2023 Aug 3;127(30):6778-6794. doi: 10.1021/acs.jpcb.3c02505. Epub 2023 Jul 21.
A mean field theory model describing the interaction of ion hydration layers with the network of hydrogen bonds of both water and the nonionic polymer poly(ethylene oxide) (PEO) is presented. The predictions of the model for types and statistics of hydrogen bonds, the number of water molecules bound to PEO, or their dependence on temperature are successfully verified from all-atom simulations at different NaCl and PEO concentrations. Furthermore, our simulations show that the binding of cations to PEO increases monotonically with salt concentration, in agreement with recent experimental results, through a mechanism in which the sum of the number of bound water and cations is independent of salt concentration. The model introduced is general and can describe any salt or hydrogen-bond-forming polymer.
提出了一种平均场理论模型，该模型描述了离子水合层与水和非离子聚合物聚环氧乙烷（PEO）的氢键网络之间的相互作用。该模型对于氢键类型和统计、与PEO结合的水分子数量或它们对温度的依赖性的预测，已通过不同NaCl和PEO浓度下的全原子模拟得到成功验证。此外，我们的模拟表明，阳离子与PEO的结合随盐浓度单调增加，这与最近的实验结果一致，其机制是结合的水和阳离子数量之和与盐浓度无关。所引入的模型具有通用性，可描述任何盐或形成氢键的聚合物。
