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Numerical Method for Hydrodynamic Transport of Inhomogeneous Polymer Melts

机译:非均相聚合物水动力输运的数值方法   熔体

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摘要

We introduce a mesoscale method for simulating hydrodynamic transport andself assembly of inhomogeneous polymer melts in pressure driven and draginduced flows. This method extends dynamic self consistent field theory (DSCFT)into the hydrodynamic regime where bulk material transport and viscoelasticeffects play a significant role. The method combines four distinct componentsas a single coupled system, including (1) non-equilibrium self consistent fieldtheory describing block copolymer self-assembly, (2) multi-fluid Navier-Stokestype hydrodynamics for tracking material transport, (3) constitutive equationsmodeling viscoelastic phase separation, and (4) rigid wall fields whichrepresent moving channel boundaries, machine components, and nano-particulatefillers. We also present an efficient, pseudospectral implementation for thisset of coupled equations which enables practical application of the model inperiodic domains. We validate the model by reproducing well known phenomenaincluding equilibrium diblock meso-phases, analytic Stokes flows, andviscoelastic phase separation of glassy/elastic polymer melts. We alsodemonstrate the stability and accuracy of the numerical implementation byexamining its convergence under grid-size refinement.
机译:我们介绍了一种中尺度方法,用于模拟压力驱动和阻力诱导流动中非均质聚合物熔体的流体动力传输和自组装。此方法将动态自洽场理论(DSCFT)扩展到流体动力学状态,在此状态下,散装物料的运输和粘弹性效应起着重要作用。该方法将四个不同的组件组合成一个单一的耦合系统,包括(1)描述嵌段共聚物自组装的非平衡自洽场理论,(2)用于跟踪物质传输的多流体Navier-Stokestype流体动力学,(3)建模粘弹性相的本构方程分离,以及(4)刚性壁场,代表运动的通道边界,机器组件和纳米颗粒填充物。我们还为这组耦合方程式提供了一种有效的伪谱实现,这使得模型非周期域的实际应用成为可能。我们通过重现众所周知的现象(包括平衡二嵌段中间相,解析斯托克斯流和玻璃态/弹性聚合物熔体的粘弹性相分离)来验证模型。通过检查网格尺寸细化下的收敛性,我们还演示了数值实现的稳定性和准确性。

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