Modeling of Block Copolymer/Colloid Hybrid Composite Materials

et al. 2018

Advcd Theory and Sims

Self Cite

Nanocomposite materials made of block copolymer (BCP) and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the BCP and the presence of the assembled nanoparticles. A mesoscopic study using cell dynamic simulations is reported, to quantitatively describe the structural properties of such hybrid materials. The most relevant parameters are identified to be the fraction of nanoparticles in the system and its chemical affinity, while the nanoparticle size with respect to the BCP length scales plays a role in the assembly. The morphological phase diagram of the BCP is constructed for nanoparticles with chemical affinity ranging from A-compatible to B-compatible for a symmetric A-B diblock copolymer. Block-compatible nanoparticles are found to induce a phase transition due to changes in the effective concentration of the hosting phase, while interface-compatible particles induce the appearance of two new phases due to the saturation of the diblock copolymer interface.

Section: Introductionmentioning

confidence: 90%

Phase Behavior of Block Copolymer Nanocomposite Systems

et al. 2018

Advcd Theory and Sims

Self Cite

“…The evolution of the BCP/colloids system is determined by the excess free energy which can be separated as [ 51 ]

\begin{matrix} {scriptF}_{tot} = {scriptF}_{pol} + {scriptF}_{cc} + {scriptF}_{cpl} \end{matrix}

with

{scriptF}_{pol}

being the free energy functional of the BCP melt,

{scriptF}_{cc}

the colloid–colloid interaction and the last contribution being the coupling term between the BCP and the colloids.…”

Section: Modelmentioning

confidence: 99%

Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran

Macro Theory & Simulations

et al. 2021

Self Cite

Computer simulations of experimentally comparable system sizes in soft matter often require considerable elapsed times. The use of many cores can reduce the needed time, ideally proportionally to the number of processors. In this paper a parallel computational method using coarray Fortran is implemented and tested for large systems of purely block copolymer melts, as well as block copolymer nanocomposites. A satisfactory strong scaling is shown up to 512 cores while a weak scaling with a drop in performance is achieved up to 4096 cores. The scaling of the parallel cell dynamic simulations scheme displays no drawbacks over MPI and provides an example of the simplicity of the coarray approach. The code has been tested on several architectures and compilers. The hybrid block copolymer/nanoparticle algorithm can achieve previously unavailable system sizes.

“…where τ, A, v, u are phenomenological parameters 21 which can be related to the block-copolymer molecular specificity. Previous works 6,21,22 describe the connection of these effective parameters to the BCP molecular composition. τ = −τ +A(1−2f ) 2 , D and B can be expressed 22 in terms of degree of polymerization N , the segment length b and the Flory-Huggins parameter χ(inversely proportional to temperature) as…”

Section: Polymer Dynamics: Cell Dynamics Simulationsmentioning

confidence: 99%

“…Here we report on further extension of our previous work which allow to simulate two different kinds of particles, which may differ in their size as well as their affinity. We aim to improve our understanding of the role of NP's in a BCP matrix and their assembly and placement within their soluble block.…”

Section: Introductionmentioning

confidence: 98%

“…The nonlinear optical properties of BCP are enhanced with the inclusion of selective NP's 5 . Following the work done in our previous article 6 we study colloidal particles of the size of the order of magnitude of the BCP domain which in our case is in the range of a few nanometers. In this regime,both NP's and BCP evolve in a similar time scale.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Cell Dynamic Simulations of Diblock Copolymer/Colloid Systems

Macro Theory & Simulations

et al. 2016

Self Cite

The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer composition but also on the size, shape, and surface properties of the colloids. The dynamics of this kind of systems using a hybrid mesoscopic approach has been studied in this work. A continuum description for the polymer is used, while colloids are individually resolved. The method allows for a variable preference of the colloids, which can have different sizes, to the different components the block copolymer is made of. The impact that the nanoparticle preference for either, both, or none of the blocks has on the collective properties of nanoparticle–block copolymer composites can be analyzed. Several experimental results are reproduced covering colloid‐induced phase transition, particles' placement within the matrix, and the role of incompatibilities between colloids and monomers.