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Simulations of polymeric membrane formation in 2D and 3D

机译:2D和3D中聚合物膜形成的模拟

摘要

The immersion precipitation process makes most commercial polymeric membranes, which enjoy widespread use in water filtration and purification. In this work, a ternary Cahn-Hilliard formulation incorporating a Flory-Huggins homogeneous free energy function is used to model both initial diffusion and the liquid-liquid demixing stage of the immersion precipitation process, which determines much of the final morphology of membranes. Simulations start with a simple non-solvent/solvent/polymer ternary system with periodic boundary conditions and uniform initial conditions with small random fluctuations in 2D. Results in 2D demonstrate the effects of mobilities (Mij) and gradient penalty coefficients (Kij) on phase separation behavior. A two-layer polymer-solvent/non-solvent initial condition is then used to simulate actual membrane fabrication conditions. 2D simulation results demonstrate an asymmetric structure of membrane morphology, which strongly agrees with the experimental observation. A mass transfer boundary condition is developed to model the interaction between the polymer solution and the coagulation bath more efficiently. Simulation results show an asymmetric membrane with connected top layer.
机译:浸入沉淀法制得了大多数商业聚合物膜,它们在水的过滤和净化中得到了广泛的应用。在这项工作中,结合了Flory-Huggins均质自由能函数的三元Cahn-Hilliard公式用于模拟浸没沉淀过程的初始扩散和液-液混合阶段,这决定了膜的大部分最终形态。模拟从简单的非溶剂/溶剂/聚合物三元系统开始,该系统具有周期性边界条件和统一的初始条件,且二维随机波动较小。二维结果证明了迁移率(Mij)和梯度罚系数(Kij)对相分离行为的影响。然后,将两层聚合物-溶剂/非溶剂的初始条件用于模拟实际的膜制造条件。 2D模拟结果表明膜形态的不对称结构与实验观察结果非常吻合。建立了传质边界条件,以更有效地模拟聚合物溶液和凝固浴之间的相互作用。仿真结果表明,不对称膜具有连接的顶层。

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