arXiv subjects

Sofia Kantorovich

Publications and source records attributed to Sofia Kantorovich.

7 recordsLinked to original sources

arXiv2026

Perspective on Magnetic Nanoparticle Modeling: Interactions, Timescales and Regimes

The response of magnetic nanoparticles (MNPs) to applied magnetic fields underpins a broad range of biomedical and technological applications. In this Perspective, we review the principal modeling approaches for describing MNP dynamics across different physical regimes, ranging from coarse-grained macrospin descriptions to spatially resolved micromagnetic simulations. Selecting an appropriate model depends on the relevant energy scales and timescales, including those associated with magnetic anisotropy. We compare the assumptions, computational requirements, and regimes of applicability of the fixed-point-dipole, effective-field, thermal Stoner-Wohlfarth, diffusion-jump, coupled Landau-Lifshitz-Gilbert, egg, and micromagnetic models. Particular attention is given to coupling magnetization dynamics with translational and rotational particle motion, hydrodynamic interactions, and long-range dipolar interactions. By relating the relevant physical regimes to the resolution and computational cost of each approach, we provide practical guidance for model selection and outline challenges for predictive multiscale simulations of interacting MNP systems.

physics.comp-ph↗

arXiv2026

Surface Roughness and Filler Restructuring in Magneto-Active Elastomers: Magnetically Hard versus Magnetically Soft Particles

Magneto-active elastomers (MAEs) -- composites of magnetic nano-/micro-particles embedded in a soft polymer matrix -- are promising for soft robotics, as their shape and mechanical properties can be controlled by an applied magnetic field. Most MAEs are filled with magnetically soft (MS) micro-particles, such as carbonyl iron powder (CIP). We employ molecular dynamics to study the differences between thin MAE layers with MS and magnetically hard (MH) filler particles having the same saturation magnetization. We find that both MH and MS elastomers converge to the same high-field state -- a labyrinth of bundled, field-aligned chains -- but do so through distinct pathways: MH MAEs break their zero-field chains, which lie parallel to the MAE layer plane (in-plane), and rotate them into alignment with an external magnetic field, whereas MS MAEs gradually build up field-aligned chains from neighboring particles. We show that the MS model reproduces the magnetization curves and surface roughness of CIP-based MAEs for magnetic fields close to saturation, while maintaining the observed qualitative features at lower field strengths. The mismatch between simulation and experimental results at low fields suggests the need for a MS model that accounts for the multi-domain nature of carbonyl iron microparticles.

cond-mat.soft↗

arXiv2020

The impact of magnetic field on the conformations of supracolloidal polymer-like structures with super-paramagnetic monomers

We investigate the properties of magnetic supracolliodal polymers -- magnetic filaments (MFs) -- with super-paramagnetic monomers, with and without Van der Waals (VdW) attraction between them. We employ molecular dynamics (MD) simulations to elucidate the impact of crosslinking mechanism on the structural and magnetic response of MFs to an applied external homogeneous magnetic field. We consider two models: plain crosslinking, which results in a flexible backbone; and constrained crosslinking, which provides significant stiffens against bending. We find that for plain crosslinking, even a slight increase of the central attraction leads to collapsed MF conformations. Structures that initially exhibit spherical symmetry evolve into cylindrically symmetric ones, with growing magnetic field strength. Plain crosslinking also allows for conformational bistability. MFs with constrained crosslinking tend to, instead, unravel in field. In both crosslinking scenarios, central attraction is able to hinder low-field magnetic response of MFs, albeit the bistability of plainly crosslinked MFs manifests itself also in the high-field region.

cond-mat.soft↗

arXiv2015

Ferrogels cross-linked by magnetic particles: Field-driven deformation and elasticity studied using computer simulations

Ferrogels, i.e. swollen polymer networks into which magnetic particles are immersed, can be considered as "smart materials" since their shape and elasticity can be controlled by an external magnetic field. Using molecular dynamics simulations on the coarse-grained level we study a ferrogel in which the magnetic particles act as the cross-linkers of the polymer network. In a homogeneous external magnetic field the direct coupling between the orientation of the magnetic moments and the polymers by means of covalent bonds gives rise to a deformation of the gel, independent of the interparticle dipole-dipole interaction. In this paper we report quantitative measurements of this deformation, the gel's elastic moduli and its magnetic response. Our results demonstrate that these properties depend significantly on the topology of the polymer network.

physics.chem-ph↗

arXiv2014

Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations

With the help of a recently developed non-equilibrium approach, we investigate the ionic strength dependence of the Hubbard--Onsager dielectric decrement. We compute the depolarization of water molecules caused by the motion of ions in sodium chloride solutions from the dilute regime (0.035 M) up close to the saturation concentration (4.24 M), and find that the kinetic decrement displays a strong nonmonotonic behavior, in contrast to the prediction of available models. We introduce a phenomenological modification of the Hubbard--Onsager continuum theory, that takes into account the screening due to the ionic cloud at mean field level, and, is able to describe the kinetic decrement at high concentrations including the presence of a pronounced minimum.

cond-mat.soft↗

arXiv2014

Kinetic and ion pairing contributions in the dielectric spectra of electrolyte aqueous solutions

Understanding dielectric spectra can reveal important information about the dynamics of solvents and solutes from the dipolar relaxation times down to electronic ones. In the late 1970s, Hubbard and Onsager predicted that adding salt ions to a polar solution would result in a reduced dielectric permittivity that arises from the unexpected tendency of solvent dipoles to align opposite to the applied field. So far, this effect has escaped an experimental verification, mainly because of the concomitant appearance of dielectric saturation from which the Hubbard-Onsager decrement cannot be easily separated. Here we develop a novel non-equilibrium molecular dynamics simulation approach to determine this decrement accurately for the first time. Using a thermodynamic consistent all-atom force field we show that for an aqueous solution containing sodium chloride around 4.8 Mol/l, this effect accounts for 12\% of the total dielectric permittivity. The dielectric decrement can be strikingly different if a less accurate force field for the ions is used. Using the widespread GROMOS parameters, we observe in fact an {\it increment} of the dielectric permittivity rather than a decrement. We can show that this increment is caused by ion pairing, introduced by a too low dispersion force, and clarify the microscopic connection between long-living ion pairs and the appearance of specific features in the dielectric spectrum of the solution.

cond-mat.soft↗

arXiv2012

Identifying interfacial molecules in nonplanar interfaces: the generalized ITIM algorithm

We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used in ITIM and the circumsphere criterion used in the alpha-shapes approach, and can be regarded either as a reference-frame independent version of the former, or as an extended version of the latter that includes the atomic excluded volume. The new algorithm is applied to compute the intrinsic orientational order parameters of water around a DPC and a cholic acid micelle in aqueous environment, and to the identification of solvent-reachable sites in four model structures for soot. The additional algorithm introduced for the calculation of intrinsic density profiles in arbitrary geometries proved to be extremely useful also for planar interfaces, as it allows to solve the paradox of smeared intrinsic profiles far from the interface

cond-mat.soft↗