Core–shell to Janus morphologies from co-assembly of polyaniline and hydrophobic polymers in aqueous media

Khaksar, Elmira; Golshan, Marzieh; Salami‐Kalajahi, Mehdi; Roghani‐Mamaqani, Hossein

doi:10.1007/s00289-022-04101-9

Polym. Bull.

2022

DOI: 10.1007/s00289-022-04101-9

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Core–shell to Janus morphologies from co-assembly of polyaniline and hydrophobic polymers in aqueous media

Elmira Khaksar

Marzieh Golshan

Mehdi Salami‐Kalajahi

et al.

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Cited by 4 publications

(2 citation statements)

References 31 publications

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“…Due to this, these materials are being used in microprocessors, data transfer, drug delivery and extra memory storage density [2, 10,15,28]. Confinement acts as an external barrier that induces frustration in the material, leading to the birth of novel morphologies [16,24]. When diblock copolymers are geometrically confined, their self-assembly changes from their bulk selfassembly behaviour [14].…”

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confidence: 99%

Patterns of Nanoporous Spherical Packing Emerging under Influence of Curvature and Confinement

Muhammad Javed Iqbal,

Inayatullah Soomro,

Usama Gulzar

2024

VFAST trans. math.

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Nanoporous membranes are popular in nanotechnology due to biomedical and industrial applications. During the past decade, experimental, theoretical and computational research into porous membranes and soft materials has opened up new mathematical dimensions. In bulk, diblock copolymers exhibit ordered morphologies such as parallel matrices of lamellae, bicontinuous matrices of gyroids, hexagonal matrices of cylinders and body-centred cubic matrices of spheres. In melt, confinement plays an essential role in tuning the frustration of the diblock copolymer system to predict more nanostructures. These nanostructures depend on the composition of the copolymers, their confining geometries and the degree of structural frustration. An isotropic 9-point stencil for Laplacian is constructed. The discrete finite-difference technique is used in polar grids to discretize the macromolecule of the diblock copolymer system to study spherical patterns to study the effect of curvature and confinement with a well-known and efficient cell dynamic simulation model. Intel FORTRAN (IFORT) codes are generated to run the CDS model and visualisation of simulation results is observed with the help of OPENDX. A comparison of the proposed study with existing experimental and computational studies is also presented.

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confidence: 99%

Patterns of Nanoporous Spherical Packing Emerging under Influence of Curvature and Confinement

Muhammad Javed Iqbal,

Inayatullah Soomro,

Usama Gulzar

2024

VFAST trans. math.

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“…The problem is transformed by using polar coordinates, which leads to the implicit and natural definition of the cylindrical boundary as r = R. This makes it possible to discretize and rewrite the governing equations on a uniform polar grid that follows the boundary. This polar coordinate representation offers an accurate means of simulating how cylinder confinement dictates patterns of self-assembly while avoiding problems seen when using a cartesian grid [17,23,34,35,37].…”

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confidence: 99%

Morphological Investigation of Lamellae Patterns in Diblock Copolymers under Change of Thickness and Confinement in Polar Geometry

Muhammad Javed Iqbal,

Soomro,

Maryam Bibi

et al. 2023

VFAST trans. math.

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Mathematicians collaborate computationally with practical scientists to predict the novel morphologies soft materials, having potential applications in nanotechnology. This work presents the novel lamellae morphology that the confined diblock copolymer system displayed inside the polar geometry in order to achieve this, cell dynamics simulations (CDS) model is employed on a polar mesh to study the special impacts of confinement on the self-assembly behavior of diblock copolymer systems. Under the numerical formulation of the isotropic Laplacian with polar geometry employed in the CDS model, the set of 9-point stencil is considered to discretize the Laplacian operator on polar mesh system. FTCS finite difference mechanism is taken into consideration for discretization of Laplacian operator due to its computational efficiency and accuracy. Cell dynamics simulation is efficient simulation model for large-scale simulation as compared to the other models available in literature. In the simulation, evolutionary lamella morphology is presented with and without confinement for various sizes of the circular annular pores. A comparative review of lamella morphologies achieved by simulation in comparison of experimental study is presented, coupled with a thorough investigation of symmetric and asymmetric morphologies in captivity.

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Data-Driven Prediction of Janus/Core–Shell Morphology in Polymer Particles: A Machine-Learning Approach

2023

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The majority of research on Janus particles prepared by solvent evaporation-induced phase separation technique uses models based on interfacial tension or free energy to predict Janus/core−shell morphology. Data-driven predictions, in contrast, utilize multiple samples to identify patterns and outliers. Using machine-learning algorithms and explainable artificial intelligence (XAI) analysis, we developed a model based on a 200-instance data set to predict particle morphology. As model features, simplified molecular input line entry system syntax identifies explanatory variables, including cohesive energy density, molar volume, the Flory−Huggins interaction parameter of polymers, and the solvent solubility parameter. Our most accurate ensemble classifiers predict morphology with an accuracy of 90%. In addition, we employ innovative XAI tools to interpret system behavior, suggesting phase-separated morphology to be most affected by solvent solubility, polymer cohesive energy difference, and blend composition. While polymers with cohesive energy densities above a certain threshold favor the core−shell structure, systems with weak intermolecular interactions favor the Janus structure. The correlation between molar volume and morphology suggests that increasing the size of polymer repeating units favors Janus particles. Additionally, the Janus structure is preferred when the Flory−Huggins interaction parameter exceeds 0.4. XAI analysis introduces feature values that generate the thermodynamically low driving force of phase separation, resulting in kinetically stable morphologies as opposed to thermodynamically stable ones. The Shapley plots of this study also reveal novel methods for creating Janus or core−shell particles based on solvent evaporation-induced phase separation by selecting feature values that strongly favor a given morphology.

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Core–shell to Janus morphologies from co-assembly of polyaniline and hydrophobic polymers in aqueous media

Cited by 4 publications

References 31 publications

Patterns of Nanoporous Spherical Packing Emerging under Influence of Curvature and Confinement

Patterns of Nanoporous Spherical Packing Emerging under Influence of Curvature and Confinement

Morphological Investigation of Lamellae Patterns in Diblock Copolymers under Change of Thickness and Confinement in Polar Geometry

Data-Driven Prediction of Janus/Core–Shell Morphology in Polymer Particles: A Machine-Learning Approach

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