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A review of the latest theoretical advances in the description of magnetomechanical effects and phenomena observed in magnetoactive elastomers (MAEs), i.e., polymer networks filled with magnetic micro- and/or nanoparticles, under the action of external magnetic fields is presented. Theoretical modeling of magnetomechanical coupling is considered on various spatial scales: from the behavior of individual magnetic particles constrained in an elastic medium to the mechanical properties of an MAE sample as a whole. It is demonstrated how theoretical models enable qualitative and quantitative interpretation of experimental results. The limitations and challenges of current approaches are discussed and some information about the most promising lines of research in this area is provided. The review is aimed at specialists involved in the study of not only the magnetomechanical properties of MAEs, but also a wide range of other physical phenomena occurring in magnetic polymer composites in external magnetic fields.

Dielectric properties of two series of magnetoactive elastomers (MAEs) based on a soft silicone matrix containing 35 vol% of magnetic particles were studied experimentally in a wide temperature range. In the first series, a hybrid filler representing a mixture of magnetically hard NdFeB particles of irregular shape and an average size of 50 μm and magnetically soft carbonyl iron (CI) of 4.5 μm in diameter was used for MAE fabrication. MAEs of the second series contained only NdFeB particles. The presence of magnetically hard NdFeB filler made it possible to passively control MAE dielectric response by magnetizing the samples. It was shown that although the hopping mechanism of MAEs conductivity did not change upon magnetization, a significant component of DC conductivity appeared in the magnetized MAEs presumably due to denser clustering of interacting particles resulting in decreasing interparticle distances. The transition from a non-conducting to a conducting state was more pronounced for hybrid MAEs containing both NdFeB and Fe particles with a tenfold size mismatch. Hybrid MAEs also demonstrated a considerable increase in the real part of the complex relative permittivity upon magnetization and its asymmetric behavior in external magnetic fields of various directions. The effects of magnetic filler composition and magnetization field on the dielectric properties of MAEs are important for practical applications of MAEs as elements with a tunable dielectric response.

Polymers 13(4), 606 (1-15) (2021). doi:10.3390/polym13040606, A series of carbosilane dendrimers of the 4th, 6th, and 7th generations with a terminal trimethylsilylsiloxane layer was synthesized. Theoretical models of these dendrimers were developed, and equilibrium dendrimer conformations obtained via molecular dynamics simulations were in a good agreement with experimental small-angle X-ray scattering (SAXS) data demonstrating molecule monodispersity and an almost spherical shape. It was confirmed that the glass transition temperature is independent of the dendrimer generation, but is greatly affected by the chemical nature of the dendrimer terminal groups. A sharp increase in the zero-shear viscosity of dendrimer melts was found between the 5th and the 7th dendrimer generations, which was qualitatively identical to that previously reported for polycarbosilane dendrimers with butyl terminal groups. The viscoelastic properties of high-generation dendrimers seem to follow some general trends with an increase in the generation number, which are determined by the regular branching structure of dendrimers., Published by MDPI, Basel

We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer –O–Si(CH3)2–O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers.

A comparative analysis of intramolecular dynamics of four types of isolated dendrimers from the fourth to the seventh generations belonging to the siloxane and carbosilane families, differing in spacer length, core functionality, and the type of chemical bonds, has been performed via atomic molecular dynamics simulations. The average radial and angular positions of all Si branching atoms of various topological layers within the dendrimer interior, as well as their variations, have been calculated, and the distributions of the relaxation times of their radial and angular motions have been found. It has been shown that the dendrons of all the dendrimers elongate from the center and decrease in a solid angle with an increasing generation number. The characteristic relaxation times of both angular and radial motions of Si atoms are of the order of a few nanoseconds, and they increase with an increasing generation number and decrease with temperature, with the angular relaxation times being larger than the radial ones. The relaxation times in the carbosilanes are larger than those in the siloxanes. The rotational angle dynamics of the carbosilane dendrimers show that the chain bending is mainly realized via trans-gauche transitions in the Si branching bonds.