Self-assembly of mixtures of nanorods in binary, phase-separating blends

Yan, Li‐Tang; Maresov, Egor; Buxton, Gavin A.; Balazs, Anna C.

doi:10.1039/c0sm00803f

Cited by 43 publications

(85 citation statements)

References 39 publications

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“…For more details related to LSM, see ref. [23][24][25][26]. An important part of this work is the incorporation of linear viscoelastic model into pure elastic LSM.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

Deng

Huang

et al. 2014

RSC Adv.

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The incorporation of nanoparticles into elastomeric block copolymers affords engineers an opportunity to obtain polymer nanocomposites that potentially rival the most advanced materials in nature. A computationally efficient simulation method that utilized MesoDyn for the morphologies and the lattice spring model (LSM) for the mechanical properties was adopted in this work. The simulation results show that the selective distribution of nanoparticles in hard or soft segment microdomains of block copolymers will narrow the phase domain size in bicontinuous structures. The Zener model was incorporated into pure elastic LSM to capture the stress relaxation behavior. Mechanical tests reveal that the stress transfer between the polymer matrix and nanoparticles in different composites is critical to the stiffness enhancement. In dispersed structures, adding nanoparticles in a hard microdomain can increase the elastic modulus and maintain high extensibility without impairing its viscosity dramatically. The methods developed in this work yield guidelines for formulating elastomeric nanocomposites with desired macroscopic mechanical responses.

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“…For more details related to LSM, see ref. [23][24][25][26]. An important part of this work is the incorporation of linear viscoelastic model into pure elastic LSM.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

Deng

Huang

et al. 2014

RSC Adv.

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“…For example, dissipative particle dynamics have been used by Hore and Laradji [13][14][15][16] and a) Electronic mail: pmillett@uark.edu others 17 to study various particle assemblies in binary phaseseparating mixtures. Hybrid models, on the other hand, represent a different approach, in which the fluid or polymer phase is represented by concentration or density fields on a discrete mesh, while the dispersed particles evolve in continuous space by discrete moves informed by their instantaneous force or energy, the earliest example from Kawakatsu et al 18 With regards to particles in phase-separating mixtures, hybrid models have utilized the Lattice Boltzmann method 8 to represent low-viscous fluids, as well as Cahn-Hilliard (CH) [18][19][20][21][22] and Self-Consistent Field 23 theories to represent viscous polymer melts. A good review of these approaches, and their application to polymer nanocomposites, can be found in the recent literature.…”

Section: Introductionmentioning

confidence: 99%

“…The computational approach used is a mesoscale Brownian Dynamics (BD)/CH model. 21,22 The simulations evolve the system from an initial state consisting of a random distribution of particles within a homogeneous solution of two homopolymers (represented by concentration field variables), throughout the decomposition process to a state of stabilization. The phase separation, and therefore the final structure, is altered by the presence of an electric field, 27 which effectively aligns the microstructural domains in the direction of the field.…”

Section: Introductionmentioning

confidence: 99%

Electric-field induced alignment of nanoparticle-coated channels in thin-film polymer membranes

Millett

2014

The Journal of Chemical Physics

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Microscopic phase separation in immiscible polymer melts can be significantly altered by the presence of dispersed nanoparticles and externally applied electric fields. Inducing order or directionality to the resulting microstructure can lead to novel materials with efficient synthesis. Here, the coupled morphology of an immiscible binary polymer blend with dispersed nanoparticles in a thin-film geometry is investigated under the influence of an applied electric field using a unique mesoscale computational approach. For asymmetric binary blends (e.g., 70-30), the resulting microstructure consists of columnar channels of the B-phase perpendicular to the major plane of the film (aligned with the electric field), with the particles segregated along the channel interfaces. The simulations reveal the variability of the average channel diameter and the interfacial arrangement of the particles. The high density of exposed particles makes these structures viable candidates for catalytically active porous membranes or macromolecular manipulation devices.

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“…For example, aligned nanorod inclusions in polymeric materials were recently studied using this type of approach. 150 First, the self-assembly of a mixture of A-coated and B-coated rods in an AB phase-separating blend was examined with dissipative particle dynamics 151 simulations. This showed that the steric repulsion between ligands causes the coated rods to preferentially align end to end within the minority phase of the binary blend.…”

Section: Multiscale Methodsmentioning

confidence: 99%

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

Sumpter

Meunier

2012

J Polym Sci B Polym Phys

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Organic materials, in particular conjugated polymers, have recently become the subject of extensive research for photovoltaic device applications. This increase of interest is primarily the result of their potentially low manufacturing cost, compatibility with flexible substrates, diverse chemical tunability, scalability, and ease of processing currently available for suitable bulk heterojunction (BHJ) construction. However, to date, these materials have not been able to exceed power conversion efficiencies (PCE) beyond 5-9%, values short of those considered commercially viable. The deficit in PCE appears to derive from a combination of physicochemical and device complexities associated with inadequate hole transport mobility, solubility and miscibility with an appropriate acceptor, narrow electronic band gap for efficient solar light harvesting, appropriate highest occupied molecular orbital (HOMO) and lowest unoccopied molecular orbital (LUMO) energies to maximize the open-circuit voltage (V oc ) and electron transfer to the acceptor, and in particular the control of the multidimensional problem of BHJ morphology. In this review article, we provide an overview of some of the recent progress toward implementing theory, modeling, and simulation approaches in combination with results from precision synthesis, characterization, and device fabrication as a mean to overcome/understand the inherent issues that limit practical applications of organic photovoltaics.

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Self-assembly of mixtures of nanorods in binary, phase-separating blends

Cited by 43 publications

References 39 publications

Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

Mechanical properties of high-performance elastomeric nanocomposites: a sequential mesoscale simulation approach

Electric-field induced alignment of nanoparticle-coated channels in thin-film polymer membranes

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

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