Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer

Burgos-Mármol, José Javier; Patti, Alessandro

doi:10.3390/polym13091524

Cited by 7 publications

(7 citation statements)

References 98 publications

(113 reference statements)

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“…It is well known that there is often a degree of kinetic coupling between nanofillers and polymer chains in polymer nanocomposites. However, existing studies on the dispersion and diffusion mechanisms of nanofillers have mostly focused on linear polymer systems, ,− which provide key understanding of the dynamics of spherical and anisotropic nanoparticles in PNCs. Studies related to the dispersion and diffusion of nanofillers in bottlebrush polymers via computer simulation are still lacking.…”

Section: Introductionmentioning

confidence: 99%

Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation

Chen

Huang

et al. 2022

J. Phys. Chem. B

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The dispersion and diffusion mechanism of nanofillers in polymer nanocomposites (PNCs) are crucial for understanding the properties of PNCs, which is of great significance for the design of novel materials. Herein, we investigate the dispersion and diffusion behavior of two geometries of nanofillers, namely, spherical nanoparticles (SNPs) and nanorods (NRs), in bottlebrush polymers by utilizing coarse-grained molecular dynamics simulations. With the increase of the interaction strength between the nanofiller and polymer (εnp), both the SNPs and NRs experience a typical “aggregated phase–dispersed phase–bridged phase” state transition in the bottlebrush polymer matrix. We evaluate the validity of the Stokes–Einstein (SE) equation for predicting the diffusion coefficient of nanofillers in bottlebrush polymers. The results demonstrate that the SE predictions are slightly larger than the simulated values for small SNP sizes because the local viscosity that is felt by small SNPs in the densely grafted bottlebrush polymer does not differ much from the macroscopic viscosity. The relative size of the length of the NRs (L) and the radius of gyration (R g) of the bottlebrush polymer play a key role in the diffusion of NRs. In addition, we characterize the anisotropic diffusion of NRs to analyze their translational and rotational diffusion. The motion of NRs in the direction perpendicular to the end-to-end vector is more hindered, indicating that there is a strong coupling between the rotation of NRs and the motion of the polymer. The NR motion shows stronger anisotropic diffusion at short time scales because of the steric effects generated by side chains of the bottlebrush polymer. In general, our results provide a fundamental understanding of the dispersion of nanofillers and the microscopic mechanism of nanofiller diffusion in bottlebrush polymers.

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Section: Introductionmentioning

confidence: 99%

Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation

Chen

Huang

et al. 2022

J. Phys. Chem. B

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“…Such an entropic effect can thereby be tuned by tailoring the size, concentration, shape, surface properties of nanoparticles and the flexibility of polymer chains, or by exerting external pressure and spatial confinement. 23,27,[68][69][70][71] For the purpose of in-depth understanding of the interplay between conformational entropy and enthalpy on the selfassembly in polymer nanocomposites, we have investigated the self-assembly structures for tethered Janus nanoparticles at a flat interface or a spherical surface, and the dynamic transition of hierarchical nanostructures in block copolymers. [24][25][26]33,72 Generally, the effective control of entropic effects facilitates the design of self-assembly systems with desired structures.…”

Section: Polymer Nanocompositesmentioning

confidence: 99%

Section: Applications Of the Entropy-controlled Strategy By Confinementmentioning

confidence: 99%

Entropic control of nanoparticle self-assembly through confinement

et al. 2022

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“…The literature introduces the interaction between nanodimer dielectric and Gaussian beam and proposes a nanometer displacement measurement method. By measuring the scattered field, the position of the nanodimer corresponding to the center of the collision area can be obtained [ 9 ]. The measurement accuracy of this method can reach 10 nm, and HG10 can be used to improve the measurement accuracy.…”

Section: Related Workmentioning

confidence: 99%

“…It can be seen from formulas (9)(10)(11) that in order to nd the scattering area of the incident eld, it is necessary to know the magnitude of the internally induced polar moment. e magnitude of the polar moment is determined by its own polar quantization, the Eoc of the local power plant, and the regional magnetic eld.…”

Section: Mode Analysis Of High Refractive Index Mediummentioning

confidence: 99%

Performance Test of Micro-Slit Antenna Loaded with High Refractive Index Medium Based on Image Recognition

Yibo¹,

Bo²,

Jinju³

et al. 2022

Computational Intelligence and Neuroscience

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Image recognition is the pattern recognition of images. Simply put, it is the prescribed use of the pattern recognition technology in the image. It creates an image recognition template for the input of image information, analyzes and extracts the shape characteristics of the image, and then creates a classifier, relying on the shape of the image classified. However, since particles with high refractive index media can detect galvanic couples and magnetic dipoles together under the excitation of an external field, the interference of the radiation fields of galvanic couples and magnetic dipoles can be used to adjust the incident field. For the study of nanocubes with high refractive index media, the polarization phase of the nanocube particle environment is obtained by the method of long-distance propagation. The loaded micro-slit antenna is also a kind of aperture antenna, which is formed by opening a hole in the metal surface, and the hole will emit electromagnetic waves from the outside of the unit. Loaded micro-slit antennas have a variety of shapes, and they have many advantages such as sturdy structure, fast handling, convenient feeding, and being simple, compact, concealed, and decorative. Therefore, it is necessary to verify various performance parameters of the system by simulating performance tests and to verify the performance of the system by simulating various normal, high load, and abnormal load conditions. The performance test includes load and stress tests, and they can be used together. The purpose of load testing is to clarify the performance of the system under different tasks and to verify the changes in various system performance parameters as the load gradually increases.

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Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer

Cited by 7 publications

References 98 publications

Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation

Dispersion and Diffusion Mechanism of Nanofillers with Different Geometries in Bottlebrush Polymers: Insights from Molecular Dynamics Simulation

Entropic control of nanoparticle self-assembly through confinement

Performance Test of Micro-Slit Antenna Loaded with High Refractive Index Medium Based on Image Recognition

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