Numerical method for hydrodynamic transport of inhomogeneous polymer melts

DOI10.1016/J.JCP.2006.10.027MaRDI QIDQ886053zbMATH OpenOpenAlexWikidataFDO

Authors David M. Hall, T. Lookman, Glenn H. Fredrickson, Sanjoy Banerjee

Publication date 14 June 2007

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0603774

zbMATH Keywords

block copolymer dynamicshydrodynamic self-consistent field theorymultiple fluid hydrodynamicswall penalization

Mathematics Subject Classification ID

Non-Newtonian fluids (76A05) Statistical mechanics of polymers (82D60)

Abstract: We introduce a mesoscale method for simulating hydrodynamic transport and self assembly of inhomogeneous polymer melts in pressure driven and drag induced flows. This method extends dynamic self consistent field theory (DSCFT) into the hydrodynamic regime where bulk material transport and viscoelastic effects play a significant role. The method combines four distinct components as a single coupled system, including (1) non-equilibrium self consistent field theory describing block copolymer self-assembly, (2) multi-fluid Navier-Stokes type hydrodynamics for tracking material transport, (3) constitutive equations modeling viscoelastic phase separation, and (4) rigid wall fields which represent moving channel boundaries, machine components, and nano-particulate fillers. We also present an efficient, pseudospectral implementation for this set of coupled equations which enables practical application of the model in periodic domains. We validate the model by reproducing well known phenomena including equilibrium diblock meso-phases, analytic Stokes flows, and viscoelastic phase separation of glassy/elastic polymer melts. We also demonstrate the stability and accuracy of the numerical implementation by examining its convergence under grid-size refinement.

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Cited in

(8)

• Coupled flow-polymer dynamics via statistical field theory: Modeling and computation
• Network development in biological gels: role in lymphatic vessel development
• Numerical Solution of Polymer Self-Consistent Field Theory
• Numerical simulation of branched polymer melts in transient complex flow using pom-pom models
• An interpretation of quantum foundations based on density functional theory and polymer self-consistent field theory
• First, second and third order fractional step methods for the three-field viscoelastic flow problem
• Numerical study for differential constitutive equations with polymer melts by using a hybrid finite-element/volume method
• The meshless analog equation method for solving heat transfer to molten polymer flow in tubes

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