Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2022) Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy. Polymers, 14 (9). p. 1910. ISSN 2073-4360

Full content URL: https://doi.org/10.3390/polym14091910

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Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy
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Abstract

Block copolymer melts are perfect candidates to template the position of colloidal nanoparticles
in the nanoscale, on top of their well-known suitability for lithography applications. This is
due to their ability to self-assemble into periodic ordered structures, in which nanoparticles can
segregate depending on the polymer–particle interactions, size and shape. The resulting coassembled
structure can be highly ordered as a combination of both the polymeric and colloidal properties. The
time-dependent Ginzburg–Landau model for the block copolymer was combined with Brownian dynamics
for nanoparticles, resulting in an efficient mesoscopic model to study the complex behaviour
of block copolymer nanocomposites. This review covers recent developments of the time-dependent
Ginzburg–Landau/Brownian dynamics scheme. This includes efforts to parallelise the numerical
scheme and applications of the model. The validity of the model is studied by comparing simulation
and experimental results for isotropic nanoparticles. Extensions to simulate nonspherical and inhomogeneous
nanoparticles are discussed and simulation results are discussed. The time-dependent
Ginzburg–Landau/Brownian dynamics scheme is shown to be a flexible method which can account
for the relatively large system sizes required to study block copolymer nanocomposite systems, while
being easily extensible to simulate non-spherical nanoparticles.

Keywords:Block copolymer, nanoparticles, Nanorods, nanocomposites, computer simulations, polymer, soft matter, hybrid materials
Subjects:F Physical Sciences > F200 Materials Science
F Physical Sciences > F300 Physics
F Physical Sciences > F162 Polymer Chemistry
G Mathematical and Computer Sciences > G150 Mathematical Modelling
F Physical Sciences > F310 Applied Physics
G Mathematical and Computer Sciences > G120 Applied Mathematics
F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Mathematics and Physics
ID Code:49240
Deposited On:17 May 2022 09:49

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