Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706-1691, USA.
J Chem Phys. 2009 Nov 21;131(19):194907. doi: 10.1063/1.3264950.
The swelling of polyelectrolyte (PE) gels by 1:1 and 2:1 salts is studied via osmotic ensemble Monte Carlo simulations at constant osmotic pressure and electrolyte chemical potential of a reservoir phase in equilibrium with a model PE network. Large molecular weight gels exhibit a remarkable swelling response to small changes in 2:1 salt concentration. Gel collapse is accompanied by the formation of a previously unknown heterogeneous nanostructure, predicted by theory and observed in simulations, consisting of regions dense in monomers coexisting with regions rich in mono- and divalent ions.
通过在恒渗透压和与模型 PE 网络平衡的储相电解质化学势下进行渗透系综蒙特卡罗模拟，研究了 1:1 和 2:1 盐使聚电解质 (PE) 凝胶溶胀的情况。高分子量凝胶对 2:1 盐浓度的微小变化表现出显著的溶胀响应。凝胶塌陷伴随着一种以前未知的不均匀纳米结构的形成，这种结构由理论预测，并在模拟中观察到，由单体密集区域与富含单价和二价离子的区域共存组成。
