Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics

David M. Hall; Turab Lookman; Sanjoy Banerjee

doi:10.1016/j.ces.2009.07.031

Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics

David M. Hall
, Turab Lookman
, Sanjoy Banerjee

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

We present a theoretical framework for simulating dynamic processes in polymeric fluids with embedded nanoparticles. The method couples an Eulerian, field-theoretic description of polymer hydrodynamics with a Lagrangian technique for tracking particles of arbitrary shape and size. Results are presented which reproduce nanoparticle localization in diblock nanosphere composites and interfacial jamming in homopolymer blend nanocomposites. Some of the method's unique capabilities are demonstrated by simulating systems containing non-spherical particles, particles of multiple sizes, and surface driven self-assembly.

Original language	English
Pages (from-to)	4754-4757
Number of pages	4
Journal	Chemical Engineering Science
Volume	64
Issue number	22
DOIs	https://doi.org/10.1016/j.ces.2009.07.031
State	Published - 16 Nov 2009
Externally published	Yes

Keywords

Block copolymers
Complex fluids
DSCFT
HSCFT
Nanocomposites
Nanorods
SCFT

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10.1016/j.ces.2009.07.031

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title = "Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics",

abstract = "We present a theoretical framework for simulating dynamic processes in polymeric fluids with embedded nanoparticles. The method couples an Eulerian, field-theoretic description of polymer hydrodynamics with a Lagrangian technique for tracking particles of arbitrary shape and size. Results are presented which reproduce nanoparticle localization in diblock nanosphere composites and interfacial jamming in homopolymer blend nanocomposites. Some of the method's unique capabilities are demonstrated by simulating systems containing non-spherical particles, particles of multiple sizes, and surface driven self-assembly.",

keywords = "Block copolymers, Complex fluids, DSCFT, HSCFT, Nanocomposites, Nanorods, SCFT",

author = "Hall, \{David M.\} and Turab Lookman and Sanjoy Banerjee",

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doi = "10.1016/j.ces.2009.07.031",

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T1 - Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics

AU - Hall, David M.

AU - Lookman, Turab

AU - Banerjee, Sanjoy

PY - 2009/11/16

Y1 - 2009/11/16

N2 - We present a theoretical framework for simulating dynamic processes in polymeric fluids with embedded nanoparticles. The method couples an Eulerian, field-theoretic description of polymer hydrodynamics with a Lagrangian technique for tracking particles of arbitrary shape and size. Results are presented which reproduce nanoparticle localization in diblock nanosphere composites and interfacial jamming in homopolymer blend nanocomposites. Some of the method's unique capabilities are demonstrated by simulating systems containing non-spherical particles, particles of multiple sizes, and surface driven self-assembly.

AB - We present a theoretical framework for simulating dynamic processes in polymeric fluids with embedded nanoparticles. The method couples an Eulerian, field-theoretic description of polymer hydrodynamics with a Lagrangian technique for tracking particles of arbitrary shape and size. Results are presented which reproduce nanoparticle localization in diblock nanosphere composites and interfacial jamming in homopolymer blend nanocomposites. Some of the method's unique capabilities are demonstrated by simulating systems containing non-spherical particles, particles of multiple sizes, and surface driven self-assembly.

KW - Block copolymers

KW - Complex fluids

KW - DSCFT

KW - HSCFT

KW - Nanocomposites

KW - Nanorods

KW - SCFT

UR - https://www.scopus.com/pages/publications/70349538714

U2 - 10.1016/j.ces.2009.07.031

DO - 10.1016/j.ces.2009.07.031

M3 - 文章

AN - SCOPUS:70349538714

SN - 0009-2509

VL - 64

SP - 4754

EP - 4757

JO - Chemical Engineering Science

JF - Chemical Engineering Science

IS - 22

ER -

Non-equilibrium particle-field simulations of polymer-nanocomposite dynamics

Abstract

Keywords

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