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Smoothed particle hydrodynamics simulation of viscoelastic flows with the slip-link model

Content Provider	Royal Society of Chemistry (RSC)
Author	Feng, Hualong Schieber, Jay D. Andreev, Marat Pilyugina, Ekaterina
Copyright Year	2016
Abstract	We demonstrate the ability to simulate complex flows of entangled polymer melts using a high-fidelity slip-link model. Given the strong connections of the underlying molecular model to an atomistic description, nearly ab initio predictions of complex processing are feasible. Moreover, the method retains sufficient information which might allow extraction of detailed polymer chain conformations imposed by the flow. The macroscopic transport equations are solved using smoothed-particle hydrodynamics consistently with the stresses calculated using stochastic simulation of an ensemble of polymer chains in each particle. The polymer model uses only a single adjustable parameter whose value is determined from equilibrium stress relaxation. All other parameters are determined from atomistic simulation. Thereafter, nonlinear rheology predictions are made without any parameter adjustment. As a demonstration, we simulate journal-bearing flow of a moderately entangled polymer. Although the flows considered here are two dimensional, the required computational resources demonstrate that three dimensional flow calculations are accessible.
Starting Page	99
Ending Page	108
Page Count	10
File Format	HTM / HTML PDF
ISSN	20589689
Volume Number	1
Issue Number	1
Journal	Molecular Systems Design & Engineering
DOI	10.1039/c5me00009b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Rheology Molecular dynamics Polymer Stochastic simulation Smoothed-particle hydrodynamics Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Industrial and Manufacturing Engineering Chemistry Materials Chemistry Energy Engineering and Power Technology Biomedical Engineering Process Chemistry and Technology

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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