arXiv subjects

Jens Harting

Publications and source records attributed to Jens Harting.

At least 91 records · Page 5Linked to original sources

arXiv2019

The effect of the liquid layer thickness on the dissolution of immersed surface droplets

Droplets on a liquid-immersed solid surface are key elements in many applications, such as high-throughput chemical analysis and droplet-templated porous materials. Such surface droplets dissolve when the surrounding liquid is undersaturated and the dissolution process is usually treated analogous to a sessile droplet evaporating in air. Typically, theoretical models predict the mass loss rate of dissolving droplets as a function of droplet geometrical factors (radius, constant angle), and droplet material properties (diffusion constant and densities), where the thickness of the surrounding liquid layer is neglected. Here, we investigate, both numerically and theoretically, the effect of the thickness of the surrounding liquid layer on the lifetime of dissolving surface droplets. We perform $3D$ lattice Boltzmann simulations and find that the lifetime is proportional to the thickness of the liquid layer. We propose a theoretical model based on a quasistatic diffusion equation which confirms the numerical results. Our results offer insight to the fundamental understanding of dissolving surface droplets and can provide valuable guidelines for the design of devices where the droplet lifetime is of importance.

physics.flu-dyn↗

arXiv2019

Optimal motion of triangular magnetocapillary swimmers

A system of ferromagnetic particles trapped at a liquid-liquid interface and subjected to a set of magnetic fields (magnetocapillary swimmers) is studied numerically using a hybrid method combining the pseudopotential lattice Boltzmann method and the discrete element method. After investigating the equilibrium properties of a single, two and three particles at the interface, we demonstrate a controlled motion of the swimmer formed by three particles. It shows a sharp dependence of the average center-of-mass speed on the frequency of the time-dependent external magnetic field. Inspired by experiments on magnetocapillary microswimmers, we interpret the obtained maxima of the swimmer speed by the optimal frequency centered around the characteristic relaxation time of a spherical particle. It is also shown that the frequency corresponding to the maximum speed grows and the maximum average speed decreases with increasing inter-particle distances at moderate swimmer sizes. The findings of our lattice Boltzmann simulations are supported by bead-spring model calculations.

cond-mat.soft↗

arXiv2019

Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment from MD simulations

This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces, where force fields with three different charge methods and three charge scaling factors were used for the analysis of the IL in the bulk, at the interface with the vacuum and the IL film in the contact with a hydroxylated alumina surface. Here, we present details on the construction of the model systems in an extended detailed methods section. Furthermore, for best parametrization, structural and dynamic properties of IL in different environment are studied with certain features presented herein.

physics.chem-ph↗

arXiv2019

Insights from Molecular Dynamics Simulations on Structural Organization and Diffusive Dynamics of an Ionic Liquid at Solid and Vacuum Interfaces

Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to extract from experiments. Such a protocol needs to be constructed by benchmarking molecular dynamics simulations against available experiments. Simulations We perform an in-depth study of [C2Mim][NTf2] in bulk, at the vacuum and at hydroxylated alumina surface. Using the charge methods CHelpG, RESP-HF and RESP-B3LYP with charge scaling factors 1.0, 0.9 and 0.85, we search for an optimum non-polarizable force field by benchmarking against self-diffusion coefficients, surface tension, X-ray reflectivity data, and structural data. Findings Benchmarking, which relies on establishing the significance of an appropriate size of the model systems and the length of the simulations, yields RESP-HF/0.9 as the best suited force field for this IL overall. A complete and accurate characterisation of the spatially-dependent internal configurational space and orientation of IL molecules relative to the solid and vacuum interfaces is obtained. Furthermore, the density and mobility of IL ions in the plane parallel and normal to the interfaces is evaluated and the correlation between the stratification and dynamics in the interfacial layers is detectable deep into the films.

cond-mat.mtrl-sci↗

arXiv2019

How antagonistic salts cause nematic ordering and behave like diblock copolymers

We present simulation results and an explanatory theory on how antagonistic salts affect the spinodal decomposition of binary fluid mixtures. We find that spinodal decomposition is arrested and complex structures form only when electrostatic ion-ion interactions are small. In this case fluid and ion concentrations couple and the charge field can be approximated as a polynomial function of the relative fluid concentrations alone. When the solvation energy associated with transfering an ion from one fluid phase to the other is of the order of a few k_BT, the coupled fluid and charge fields evolve according to the Ohta-Kawasaki free energy functional. This allows us to accurately predict structure sizes and reduce the parameter space to two dimensionless numbers. The lamellar structures induced by the presence of antagonistic salt in our simulations exhibit a high degree of nematic ordering and the growth of ordered domains over time seems to follow a power law. This power law carries a time exponent proportional to the salt concentration. We reproduce and interpret neutron scattering data from previous experiments of similar systems. The dissolution of structures at high salt concentrations observed in these experiments agrees with our simulations and we explain it as the result of a vanishing surface tension due to electrostatic contributions. We conclude by presenting preliminary 3D results showing the same morphologies as predicted by the Ohta-Kawasaki model as a function of volume fraction and suggesting that our findings from 2D systems remain valid in 3D.

cond-mat.soft↗

arXiv2019

Direct Assembly of Magnetic Janus Particles at a Droplet Interface

Self-assembly of nanoparticles at fluid-fluid interfaces is a promising route to fabricate functional materials from the bottom-up. However, directing and controlling particles into highly tunable and predictable structures -- while essential -- is a challenge. We present a liquid interface assisted approach to fabricate nanoparticle structures with tunable properties. To demonstrate its feasibility, we study magnetic Janus particles adsorbed at the interface of a spherical droplet placed on a substrate. With an external magnetic field turned on, a single particle moves to the location where its position vector relative to the droplet centre is parallel to the direction of the applied field. Multiple magnetic Janus particles arrange into reconfigurable hexagonal lattice structures and can be directed to assemble at desirable locations on the droplet interface by simply varying the magnetic field direction. We develop an interface energy model to explain our observations, finding excellent agreement. Finally, we demonstrate that the external magnetic field allows \revisedtext{one} to tune the particle deposition pattern obtained when the droplet evaporates. Our results have implications for the fabrication of varied nanostructures on substrates for use in nanodevices, organic electronics, or advanced display, printing and coating applications.

cond-mat.soft↗

arXiv2018

Hydro-micromechanical modeling of wave propagation in saturated granular media

Biot's theory predicts the wave velocities of a saturated poroelastic granular medium from the elastic properties, density and geometry of its dry solid matrix and the pore fluid, neglecting the interaction between constituent particles and local flow. However, when the frequencies become high and the wavelengths comparable with particle size, the details of the microstructure start to play an important role. Here, a novel hydro-micromechanical numerical model is proposed by coupling the lattice Boltzmann method (LBM) with the discrete element method (DEM. The model allows to investigate the details of the particle-fluid interaction during propagation of elastic waves While the DEM is tracking the translational and rotational motion of each solid particle, the LBM can resolve the pore-scale hydrodynamics. Solid and fluid phases are two-way coupled through momentum exchange. The coupling scheme is benchmarked with the terminal velocity of a single sphere settling in a fluid. To mimic a pressure wave entering a saturated granular medium, an oscillating pressure boundary condition on the fluid is implemented and benchmarked with one-dimensional wave equations. Using a face centered cubic structure, the effects of input waveforms and frequencies on the dispersion relations are investigated. Finally, the wave velocities at various effective confining pressures predicted by the numerical model are compared with with Biot's analytical solution, and a very good agreement is found. In addition to the pressure and shear waves, slow compressional waves are observed in the simulations, as predicted by Biot's theory.

physics.geo-ph↗

arXiv2018

Interplay of confinement and density on the heat transfer characteristics of nanoscale-confined gas

The effect of changing the Knudsen number on the thermal properties of static argon gas within nanoscale confinement is investigated by three-dimensional molecular dynamics simulations. Utilizing thermalized channel walls, it is observed that regardless of the channel height and the gas density, the wall force field affects the density and temperature distributions within approximately 1 nm from each channel wall. As the gas density is increased for constant channel height, the relative effect of the wall force field on the motion of argon gas atoms and, consequently, the maximum normalized gas density near the walls is decreased. Therefore, for the same Knudsen number, the temperature jump for this case is higher than what is observed for the case in which the channel height changes at a constant gas density. The normalized effective thermal conductivity of the argon gas based on the heat flux that is obtained by implementation of the Irving-Kirkwood method reveals that the two cases give the same normalized effective thermal conductivity. For the constant density case, the total thermal resistance increases as the Knudsen number decreases while for the constant height case, it reduces considerably. Meanwhile, it is observed that regardless of the method used to change the Knudsen number, a considerable portion of the total thermal resistance refers to interfacial and wall force field thermal resistance even for near micrometer sized channels.

physics.flu-dyn↗

arXiv2018

Solvation effects and contact angle saturation in electrowetting

Electrowetting of nanodrops is studied for aqueous electrolyte mixtures. We report a new method for controlling the degree of deformation and minimum attainable contact angle by varying the difference of solvation strengths between the two solvents, which determines the ratio of ion concentrations. This implies that the commonly observed saturation of the contact angle with the applied electric field can be suppressed by increasing the solvation energy difference, a finding of practical significance for micro and nanofluidics. Saturation is traced to be caused by the transfer of ions from the drop to the surrounding medium. Furthermore, we derive an expression, based on the electrokinetic equations, for the dependency of the drop's contact angle on the ion concentration and the strength of the solvation potential in the absence of external electric fields.

cond-mat.soft↗

arXiv2018

From dot to ring: the role of friction on the deposition pattern of a drying colloidal suspension droplet

The deposition of particles on a substrate by drying a colloidal suspension droplet is at the core of applications ranging from traditional printing on paper to printable electronics or photovoltaic devices. The self-pinning induced by the accumulation of particles at the contact line plays an important role in the formation of the deposition. In this paper, we investigate both numerically and theoretically, the effect of friction between the particles and the substrate on the deposition pattern. Without friction, the contact line shows a stick-slip behaviour and a dot-like deposit is left after the droplet is evaporated. By increasing the friction force, we observe a transition from a dot-like to a ring-like deposit. We propose a theoretical model to predict the effective radius of the particle deposition as a function of the friction force. Our theoretical model predicts a critical friction force when the self-pinning happens and the effective radius of deposit increases with increasing friction force, confirmed by our simulation results. Our results can find implications for developing active control strategies for the deposition of drying droplets.

physics.flu-dyn↗

arXiv2018

Mesoscopic electrohydrodynamic simulations of binary colloidal suspensions

A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid flows. Solvent-solvent and solvent-solute interactions are implemented using a pseudopotential model. The Nernst-Planck equation, describing the kinetics of dissolved ion species, is solved using a finite difference discretization based on the link-flux method. The colloids are resolved on the lattice and coupled to the hydrodynamics and electrokinetics through appropriate boundary conditions. We present the first full integration of these three elements. The model is validated by comparing with known analytic solutions of ionic distributions at fluid interfaces, dielectric droplet deformations and the electrophoretic mobility of colloidal suspensions. Its possibilities are explored by considering various physical systems, such as breakup of charged and neutral droplets and colloidal dynamics at either planar or spherical fluid interfaces.

cond-mat.soft↗

arXiv2018

Predicting optimal hematocrit in silico

Optimal hematocrit $H_o$ maximizes oxygen transport. In healthy humans, the average hematocrit $H$ is in the range of 40-45$\%$, but it can significantly change in blood pathologies such as severe anemia (low $H$) and polycythemia (high $H$). Whether the hematocrit level in humans corresponds to the optimal one is a long standing physiological question. Here, using numerical simulations with the Lattice Boltzmann method and two mechanical models of the red blood cell (RBC) we predict the optimal hematocrit, and explore how altering the mechanical properties of RBCs affects $H_o$. We develop a simplified analytical theory that accounts for results obtained from numerical simulations and provides insight into the physical mechanisms determining $H_o$. Our numerical and analytical models can easily be modified to incorporate a wide range of mechanical properties of RBCs as well as other soft particles thereby providing means for the rational design of blood substitutes. Our work lays the foundations for systematic theoretical study of the optimal hematocrit and its link with pathological RBCs associated with various diseases (e.g. sickle cell anemia, diabetes mellitus, malaria, elliptocytosis).

cond-mat.soft↗

arXiv2017

Direct simulation of liquid-gas-solid flow with a free surface lattice Boltzmann method

Direct numerical simulation of liquid-gas-solid flows is uncommon due to the considerable computational cost. As the grid spacing is determined by the smallest involved length scale, large grid sizes become necessary -- in particular if the bubble-particle aspect ratio is on the order of 10 or larger. Hence, it arises the question of both feasibility and reasonability. In this paper, we present a fully parallel, scalable method for direct numerical simulation of bubble-particle interaction at a size ratio of 1-2 orders of magnitude that makes simulations feasible on currently available super-computing resources. With the presented approach, simulations of bubbles in suspension columns consisting of more than $100\,000$ fully resolved particles become possible. Furthermore, we demonstrate the significance of particle-resolved simulations by comparison to previous unresolved solutions. The results indicate that fully-resolved direct numerical simulation is indeed necessary to predict the flow structure of bubble-particle interaction problems correctly.

physics.comp-ph↗

arXiv2017

Active elastohydrodynamics of vesicles in narrow, blind constrictions

Fluid-resistance limited transport of vesicles through narrow constrictions is a recurring theme in many biological and engineering applications. Inspired by the motor-driven movement of soft membrane-bound vesicles into closed neuronal dendritic spines, here we study this problem using a combination of passive three-dimensional simulations and a simplified semi-analytical theory for active transport of vesicles that are forced through such constrictions by molecular motors. We show that the motion of these objects is characterized by two dimensionless quantities related to the geometry and the strength of forcing relative to the vesicle elasticity. We use numerical simulations to characterize the transit time for a vesicle forced by fluid pressure through a constriction in a channel, and find that relative to an open channel, transport into a blind end leads to the formation of an effective lubrication layer that strongly impedes motion. When the fluid pressure forcing is complemented by forces due to molecular motors that are responsible for vesicle trafficking into dendritic spines, we find that the competition between motor forcing and fluid drag results in multistable dynamics reminiscent of the real system. Our study highlights the role of non-local hydrodynamic effects in determining the kinetics of vesicular transport in constricted geometries.

cond-mat.soft↗

arXiv2017

Blood crystal: emergent order of red blood cells under wall-confined shear flow

Driven or active suspensions can display fascinating collective behavior, where coherent motions or structures arise on a scale much larger than that of the constituent particles. Here, we report experiments and numerical simulations revealing that red blood cells (RBCs) assemble into regular patterns in a confined shear flow. The order is of pure hydrodynamic and inertialess origin, and emerges from a subtle interplay between (i) hydrodynamic repulsion by the bounding walls which drives deformable cells towards the channel mid-plane and (ii) intercellular hydrodynamic interactions which can be attractive or repulsive depending on cell-cell separation. Various crystal-like structures arise depending on RBC concentration and confinement. Hardened RBCs in experiments and rigid particles in simulations remain disordered under the same conditions where deformable RBCs form regular patterns, highlighting the intimate link between particle deformability and the emergence of order. The difference in structuring ability of healthy (deformable) and diseased (stiff) RBCs creates a flow signature potentially exploitable for diagnosis of blood pathologies.

physics.flu-dyn↗

arXiv2017

Inertial focusing of finite-size particles in microchannels

At finite Reynolds numbers, Re, particles migrate across laminar flow streamlines to their equilibrium positions in microchannels. This migration is attributed to a lift force, and the balance between this lift and gravity determines the location of particles in channels. Here we demonstrate that velocity of finite-size particles located near a channel wall differs significantly from that of an undisturbed flow, and that their equilibrium position depends on this, referred to as slip velocity, difference. We then present theoretical arguments, which allow us to generalize expressions for a lift force, originally suggested for some limiting cases and Re<<1, to finite-size particles in a channel flow at Re < 20. Our theoretical model, validated by lattice Boltzmann simulations, provides considerable insight into inertial migration of finite-size particles in microchannel and suggests some novel microfluidic approaches to separate them by size or density at a moderate Re.

physics.flu-dyn↗

arXiv2017

Coalescence of immersed droplets on a substrate

The dynamics of droplets on substrates has a strong impact on microfluidic systems ranging from commercially available lab-on-chip systems to state of the art developments in open microfluidics. Coalescence of micro and nano droplets on a substrate has been studied extensively, but in previous studies the focus has been on the interface movement. Here, we use computer simulations to investigate coalescence of droplets immersed in another liquid, in an inertia-dominated regime and also investigate the droplet's internal flow field. It is found that qualitatively the dynamics is similar to coalescence in air, with the same self-similar growth laws. We here point out the ambiguity in the scaling argument for droplets of 90 degrees, that shows itself in the velocities. We show that droplets with a contact angle below 90 degrees exhibit a self-similar velocity field, and the corresponding scaling laws are identified. For drops of 90 degrees, however, it is shown that the velocity field has a more intricate structure that is beyond the usual scaling arguments invoked for coalescence.

physics.flu-dyn↗

arXiv2017

Diffusion dominated evaporation in multicomponent lattice Boltzmann simulations

We present a diffusion dominated evaporation model using the popular pseudopotential multicomponent lattice Boltzmann method introduced by Shan and Chen. With an analytical computation of the diffusion coefficients, we demonstrate that Fick's law is obeyed. We then validate the applicability of our model by demonstrating the agreement of the time evolution of the interface position of an evaporating planar film to the analytical prediction. Furthermore, we study the evaporation of a freely floating droplet and confirm that the effect of Laplace pressure is significant for predicting the time evolution of small droplet radii.

physics.flu-dyn↗