Interplay between steric and hydrodynamic interactions for ellipsoidal magnetic nanoparticles in a polymer suspension.

Magnetic nanoparticles couple to polymeric environments by several mechanisms. These include van der Waals, steric, hydrodynamic and electrostatic forces. This leads to numerous interesting effects and potential applications. Still, the details of the coupling are often unknown. In a previous work, we showed that, for spherical particles, hydrodynamic coupling alone can explain experimentally observed trends in magnetic AC susceptibility spectra [P. Kreissl, C. Holm and R. Weeber, Soft Matter, 2021, 17, 174-183]. Non-spherical, elongated particles are of interest because an enhanced coupling to the surrounding polymers is expected. In this publication we study the interplay of steric and hydrodynamic interactions between those particles and a polymer suspension. To this end, we obtain rotational friction coefficients, relaxation times for the magnetic moment, and AC susceptibility spectra, and compare these for simulations with and without hydrodynamic interactions considered. We show that, even if the particle is ellipsoidal, its hydrodynamic interactions with the surrounding polymers are much stronger than the steric ones due to the shape-anisotropy of the particle.

Frequency-dependent magnetic susceptibility of magnetic nanoparticles in a polymer solution: a simulation study.

Magnetic composite materials i.e. elastomers, polymer gels, or polymer solutions with embedded magnetic nanoparticles are useful for many technical and bio-medical applications. However, the microscopic details of the coupling mechanisms between the magnetic properties of the particles and the mechanical properties of the (visco)elastic polymer matrix remain unresolved. Here we study the response of a single-domain spherical magnetic nanoparticle that is suspended in a polymer solution to alternating magnetic fields. As interactions we consider only excluded volume interactions with the polymers and hydrodynamic interactions mediated through the solvent. The AC susceptibility spectra are calculated using a linear response Green-Kubo approach, and the influences of changing polymer concentration and polymer length are investigated. Our data is compared to recent measurements of the AC susceptibility for a typical magnetic composite system [Roeben et al., Colloid Polym. Sci., 2014, 2013-2023], and demonstrates the importance of hydrodynamic coupling in such systems.

PyOIF: Computational tool for modelling of multi-cell flows in complex geometries.

A user ready, well documented software package PyOIF contains an implementation of a robust validated computational model for cell flow modelling. The software is capable of simulating processes involving biological cells immersed in a fluid. The examples of such processes are flows in microfluidic channels with numerous applications such as cell sorting, rare cell isolation or flow fractionation. Besides the typical usage of such computational model in the design process of microfluidic devices, PyOIF has been used in the computer-aided discovery involving mechanical properties of cell membranes. With this software, single cell, many cell, as well as dense cell suspensions can be simulated. Many cell simulations include cell-cell interactions and analyse their effect on the cells. PyOIF can be used to test the influence of mechanical properties of the membrane in flows and in membrane-membrane interactions. Dense suspensions may be used to study the effect of cell volume fraction on macroscopic phenomena such as cell-free layer, apparent suspension viscosity or cell degradation. The PyOIF module is based on the official ESPResSo distribution with few modifications and is available under the terms of the GNU General Public Licence. PyOIF is based on Python objects representing the cells and on the C++ computational core for fluid and interaction dynamics. The source code is freely available at GitHub repository, runs natively under Linux and MacOS and can be used in Windows Subsystem for Linux. The communication among PyOIF users and developers is maintained using active mailing lists. This work provides a basic background to the underlying computational models and to the implementation of interactions within this framework. We provide the prospective PyOIF users with a practical example of simulation script with reference to our publicly available User Guide.

An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action.

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin.

Polymer architecture of magnetic gels: a review.

In this review article, we provide an introduction to ferrogels, i.e. polymeric gels with embedded magnetic particles. Due to the interplay between magnetic and elastic properties of these materials, they are promising candidates for engineering and biomedical applications such as actuation and controlled drug release. Particular emphasis will be put on the polymer architecture of magnetic gels since it controls the degrees of freedom of the magnetic particles in the gel, and it is important for the particle-polymer coupling determining the mechanisms available for the gel deformation in magnetic fields. We report on the different polymer architectures that have been realized so far, and provide an overview of synthesis strategies and experimental techniques for the characterization of these materials. We further focus on theoretical and simulational studies carried out on magnetic gels, and highlight their contributions towards understanding the influence of the gels' polymer architecture.

Buckling of paramagnetic chains in soft gels.

We study the magneto-elastic coupling behavior of paramagnetic chains in soft polymer gels exposed to external magnetic fields. To this end, a laser scanning confocal microscope is used to observe the morphology of the paramagnetic chains together with the deformation field of the surrounding gel network. The paramagnetic chains in soft polymer gels show rich morphological shape changes under oblique magnetic fields, in particular a pronounced buckling deformation. The details of the resulting morphological shapes depend on the length of the chain, the strength of the external magnetic field, and the modulus of the gel. Based on the observation that the magnetic chains are strongly coupled to the surrounding polymer network, a simplified model is developed to describe their buckling behavior. A coarse-grained molecular dynamics simulation model featuring an increased matrix stiffness on the surfaces of the particles leads to morphologies in agreement with the experimentally observed buckling effects.

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 quantify this deformation, and, in particular, we investigate the gel's elastic moduli and its magnetic response for two different connectivities of the network nodes. Our results demonstrate that these properties depend significantly on the topology of the polymer network.

Towards a scale-bridging description of ferrogels and magnetic elastomers.

Ferrogels and magnetic elastomers differentiate themselves from other materials by their unique capability of reversibly changing shape and mechanical properties under the influence of an external magnetic field. A crucial issue in the study of these outstanding materials is the interaction between the mesoscopic magnetic particles and the polymer matrix in which they are embedded. Here we analyze interactions between two such particles connected by a polymer chain, a situation representative for particle-crosslinked magnetic gels. To make a first step towards a scale-bridging description of the materials, effective pair potentials for mesoscopic configurational changes are specified using microscopic input obtained from simulations. Furthermore, the impact of the presence of magnetic interactions on the probability distributions and thermodynamic quantities of the system is considered. The resulting mesoscopic model pair potentials can be used to economically model the system on the particle length scales. This first coarse-graining step is important to realize simplified but realistic scale-bridging models for these promising materials.

Microstructure and magnetic properties of magnetic fluids consisting of shifted dipole particles under the influence of an external magnetic field.

We investigate the structure of a recently proposed magnetic fluid consisting of shifted dipolar (SD) particles in an externally applied magnetic field via computer simulations. For standard dipolar fluids the applied magnetic field usually enhances the dipole-dipole correlations and facilitates chain formation whereas in the present system the effect of an external field can result in a break-up of clusters. We thoroughly investigate the origin of this phenomenon through analyzing first the ground states of the SD-particle systems as a function of an applied field. In a second step we quantify the microstructure of these systems as functions of the shift parameter, the effective interaction parameter, and the applied magnetic field strength. We conclude the paper by showing that with the proper choice of parameters, it is possible to create a system of SD-particles with highly interacting magnetic particles, whose initial susceptibility is below the Langevin susceptibility, and which remains spatially isotropic even in a very strong external magnetic field.

Colloids dragged through a polymer solution: Experiment, theory, and simulation.

We present microrheological measurements of the drag force on colloids pulled through a solution of lambda-DNA (used here as a monodisperse model polymer) with an optical tweezer. The experiments show a drag force that is larger than expected from the Stokes formula and the independently measured viscosity of the DNA solution. We attribute this to the accumulation of DNA in front of the colloid and the reduced DNA density behind the colloid. This hypothesis is corroborated by a simple drift-diffusion model for the DNA molecules, which reproduces the experimental data surprisingly well, as well as by corresponding Brownian dynamics simulations.