论文标题
单价水溶液溶液中两个聚电解质之间的相互作用
Interaction between two polyelectrolytes in monovalent aqueous salt solutions
论文作者
论文摘要
我们使用最近开发的软性增强的泊松托泊曼（SPB）理论来研究在弱偶联方案中单价离子溶液中两个平行的聚电解质（PES）之间的相互作用。 SPB理论拟合到来自粗粒分子动力学（MD）模拟的离子分布，并针对聚（dalyldimethylammonium）（PDADMA）的全原子MD建模进行基准测试。我们表明，SPB理论能够在PE半径以外的距离处准确捕获两个PE之间的相互作用。对于电荷组之间的PDADMA位置相关性，导致局部不对称的PE电荷和离子分布。这引起了与SPB预测的微小偏差，后者是平均力潜力中的短距离振荡。我们的结果表明，SPB理论可以是建模化学特异性复杂PE系统中相互作用的有效方法。
We use the recently developed soft-potential-enhanced Poisson-Boltzmann (SPB) theory to study the interaction between two parallel polyelectrolytes (PEs) in monovalent ionic solutions in the weak-coupling regime. The SPB theory is fitted to ion distributions from coarse-grained molecular dynamics (MD) simulations and benchmarked against all-atom MD modelling for poly(diallyldimethylammonium) (PDADMA). We show that the SPB theory is able to accurately capture the interactions between two PEs at distances beyond the PE radius. For PDADMA positional correlations between the charged groups lead to locally asymmetric PE charge and ion distributions. This gives rise to small deviations from the SPB prediction that appear as short-range oscillations in the potential of mean force. Our results suggest that the SPB theory can be an efficient way to model interactions in chemically specific complex PE systems.
