arXiv subjects

Joel Koplik

Publications and source records attributed to Joel Koplik.

At least 19 recordsLinked to original sources

arXiv2025

Axisymmetric Pushing of a Spherical Cargo using an Active Spherical Janus Motor

We analyze the interaction between a self-diffusiophoretic spherical Janus motor and an inert spherical cargo particle in an axisymmetric configuration in the Stokes regime. To study the different configurations of the two spheres and their motions, we develop an analog to the twin multipole approach to numerically determine the axisymmetric stream function for the flow field. We verify the validity and accuracy of this approach using existing literature and COMSOL Multiphysics. We study the effects of the size of the Janus cap, the relative ratio of sizes of the two spheres, and their separation distance on their interactions. For the case of a stationary cargo, we identify the existence of a distinct regime where the Janus motor hovers at a finite separation distance from the cargo and summarize the results using a phase diagram. In the presence of a freely moving cargo, we analyze the steady terminal velocities of the Janus motor and the cargo to identify distinct conditions at which the two spheres can translate with equal velocities while maintaining a finite separation distance.

physics.flu-dyn↗

arXiv2019

Liquid-Hextic-Solid Phase Transition of a Hard-Core Lattice Gas with Third Neighbor Exclusion

The determination of phase behavior and, in particular, the nature of phase transitions in two-dimensional systems is often clouded by finite size effects and by access to the appropriate thermodynamic regime. We address these issues using an alternative route to deriving the equation of state of a two-dimensional hard-core particle system, based on kinetic arguments and the Gibbs adsorption isotherm, by use of the random sequential adsorption with surface diffusion (RSAD) model. Insight into coexistence regions and phase transitions is obtained through direct visualization of the system at any fractional surface coverage via local bond orientation order. The analysis of the bond orientation correlation function for each individual configuration confirms that first-order phase transition occurs in a two-step liquid-hexatic-solid transition at high surface coverage.

cond-mat.soft↗

arXiv2018

The frictional force on sliding drops

The dynamic frictional force between solid surfaces in relative motion differs from the static force needed to initiate motion, but this distinction is not usually thought to occur for liquid drops moving on a solid. Recent experiments [Gao, et al., Nature Phys. {\bf 114}, 191 (2018)] have challenged this view, and claim to observe an analog of solid-on-solid friction for sliding drops. We use molecular dynamic simulations to investigate the forces that moving liquids exert on solids in several situations. In contrast to the indirect techniques required in laboratory experiments, the forces involved in friction are directly accessible in these calculations. We find that, aside from possible inertial effects due to the abrupt initiation of motion and aging effects for unconfined drops, the frictional forces are constant in time.

cond-mat.soft↗

arXiv2018

A Molecular Dynamics Study of The Translation and Rotation of Amphiphilic Janus Nanoparticles at a Vapor-Liquid Surface

We study the effects of heterogeneity on interfacial pinning and hydrodynamic drag using molecular dynamics (MD) simulations of Janus nanospheres at a liquid/vapor interface. We construct the free energy landscape for this system, both in the continuum approximation using surfaces tensions and the flat-interface approximation and atomistically using MD and thermodynamic integration. The results of the two methods differ in detail due to interfacial distortion and finite width, as well as thermal fluctuations, and only the MD landscape is consistent with simulations of a nanosphere approaching the interface from the liquid or vapor side. When dragged along an interface, these Janus particles exhibit a velocity-dependent tilt accompanied by a weak variation in drag force, but never an enhancement of the drag force beyond the value when fully immersed. This velocity dependence arises when the interface is pinned at heterogeneities and prevents the particle from rotating, and similar behavior is observed for homogeneous but non-spherical particles. The occurrence of different particle orientations having different drag coefficients may lead to an apparent violation of the Stokes-Einstein relation.

cond-mat.soft↗

arXiv2017

Self-Propelled Colloidal Particle Near a Planar Wall: A Brownian Dynamics Study

Miniaturized, self-propelled locomotors use chemo-mechanical transduction mechanisms to convert fuel in the environment to autonomous motion. Recent experimental and theoretical studies demonstrate that these autonomous engines can passively follow the contours of solid boundaries they encounter. Boundary guidance, however, is not necessarily stable: Mechanical disturbances can cause the motor to hydrodynamically depart from the passively guided pathway. Furthermore, given the scaled-down size of micromotors (typically 100 nm -10 $μ$m), Brownian thermal fluctuation forces are necessarily important and these stochastic forces can randomize passively-steered trajectories. Here we examine theoretically the stability of boundary guided motion of micromotors along infinite planar walls to mechanical disturbances and to Brownian forces. Our aim is to understand under what conditions this passively guided motion is stable. We choose a locomotor design in which spherical colloids are partially coated with a catalytic cap that reacts with solute to produce a product. The product is repelled from the particle surface, causing the particle to move with the inert face at the front (autonomous motion via self-diffusiophoresis). When propelled towards a planar wall, deterministic hydrodynamic studies demonstrate that these locomotors can exhibit, for large enough cap sizes, steady trajectories in which the particle either skims unidirectionally along the surface at a constant distance from the wall, or becomes stationary. We first investigate the linear hydrodynamic stability of these states by expanding the equations of motion about the states, and find that linear perturbations decay exponentially in time. We then study the effects of thermal fluctuations by formulating a Langevin equation for the particle motion which includes the Brownian stochastic force...

cond-mat.soft↗

arXiv2017

Extracting the equation of state of lattice gases from Random Sequential Adsorption simulations by means of the Gibbs adsorption isotherm

A novel approach for deriving the equation of state for a 2D lattice gas is proposed, based on arguments similar to those used in the derivation of the Langmuir-Szyszkowski equation of state for localized adsorption. The relationship between surface coverage and excluded area is first extracted from Random Sequential Adsorption simulations incorporating surface diffusion (RSAD). The adsorption isotherm is then obtained using kinetic arguments and the Gibbs equation gives the relation between surface pressure and coverage. Provided surface diffusion is fast enough to ensure internal equilibrium within the monolayer during the RSAD simulations, the resulting equations of state are very close to the most accurate equivalents obtained by cumbersome thermodynamic methods. An internal test of the accuracy of the method is obtained by noting that adsorption RSAD simulations starting from an empty lattice and desorption simulations starting from a full lattice provide convergent upper and lower bounds on the surface pressure.

cond-mat.stat-mech↗

arXiv2016

Diffusivity and Hydrodynamic Drag of Nanoparticles at a Vapor-liquid Interface

Measurements of the surface diffusivity of colloidal spheres translating along a vapor/liquid inter- face show an unexpected decrease in diffusivity, or increase in surface drag (from the Stokes-Einstein relation) when the particles situate further into the vapor phase. However, direct measurements of the surface drag from the colloid velocity due to an external force find the expected decrease with deeper immersion into the vapor. The paradoxical drag increase observed in diffusion experiments has been attributed to the attachment of the fluid interface to heterogeneities on the colloid surface, which causes the interface, in response to thermal fluctuations, to either jump or remain pinned, creating added drag. We have performed molecular dynamics simulations of the diffusivity and force experiments for a nanoparticle with a rough surface at a vapor/liquid interface to examine the effect of contact line fluctuations. The drag calculated from both experiments agree and decrease as the particle positions further into the vapor. The surface drag is smaller than the bulk liquid drag due to the partial submersion into the liquid, and the finite thickness of the interfacial zone relative to the nanoparticle size. Contact line fluctuations do not give rise to an anomalous increase in drag.

cond-mat.soft↗

arXiv2015

Self-Diffusiophoretic Colloidal Propulsion Near a Solid Boundary

We study the diffusiophoretic self-propulsion of a colloidal catalytic particle due to a surface chemical reaction in a vicinity of a solid wall. Diffusiophoresis is a chemico-mechanical transduction mechanism in which a concentration gradient of an interacting solute produces an unbalanced force on a colloidal particle and drives it along the gradient. We consider a spherical particle with an axisymmetric reacting cap covering the polar angle range $0\le θ\le θ_{cap}$ in the presence of a repulsive solute, near an infinite planar wall, and solve the coupled solute concentration and Stokes equations, using a mixture of numerical and analytic arguments. The resulting particle trajectory is determined by $θ_{cap}$ and the initial orientation of the symmetry axis with respect to the plane. At normal incidence the particle initially moves away from or towards the wall, depending on whether the cap faces towards or away, respectively, but even in the latter case the particle never reaches the wall due to hydrodynamic lubrication resistance. For other initial orientations, when $θ_{cap}\le 115^{\circ}$ the particle either moves away immediately or else rotates along its trajectory so as to cause the active side to face the wall and the particle to rebound. For higher coverage we find trajectories where the particle skims along the wall at constant separation or else comes to rest. We provide a phase diagram giving the nature of the trajectory (repulsion, rebound, skimming or stationary) as a function of $θ_{cap}$ and the initial orientation.

cond-mat.soft↗

arXiv2014

Surface impacts and collisions of particle-laden nanodrops

The surface impact and collisions of particle-laden nanodrops are studied using molecular dynamics computer simulations. The drops are composed of Lennard- Jones dimers and the particles are rigid spherical sections of a cubic lattice, with radii about 11 nm and 0.6 nm, respectively. Uniform suspensions of 21% and 42% particle concentrations and particle-coated drops are studied, and their behavior is compared to that of pure fluid drops of the same size. The relative velocities studied span the transition to splashing, and both wetting/miscible and non-wetting/immiscible cases are considered. Impacts normal to the surface and head-on collisions are studied and compared. In surface impact, the behavior of low-density suspensions and liquid marble drops is qualitatively similar to that of pure liquid, while the concentrated drops are solid-like on impact. Collisions produce a splash only at velocities signif- icantly higher than in impact, but the resulting drop morphology shows a similar dependence on solid concentration as in impact. In all cases the collision or impact produces a strong local enhancement in the kinetic energy density and temperature but not in the particle or potential energy densities. Mixing of the two colliding species is not enhanced by collisions, unless the velocity is so high as to cause drop disintegration.

cond-mat.soft↗

arXiv2013

Rotational Dynamics and Angular Locking of Nanoparticles at liquid Interfaces

Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at different angular orientations of the nanoparticle. Due to their atomistic nature, the studied nanoparticles present both microscale and macroscale geometrical features and cannot be accurately modeled as a perfectly smooth body (e.g., spheres, cylinders). Under certain physical conditions, microscale features can produce free energy barriers that are much larger than the thermal energy of the surrounding media. The presence of these energy barriers can effectively "lock" the particle at specific angular orientations with respect to the liquid-liquid interface. This work provides new insights on the rotational dynamics of Brownian particles at liquid interfaces and suggests possible strategies to exploit the effects of microscale features with given geometric characteristics.

cond-mat.soft↗

arXiv2013

Velocity slip on curved surfaces

The Navier boundary condition for velocity slip on flat surfaces, when expressed in tensor form, is readily extended to surfaces of any shape. We test this assertion using molecular dynamics simulations of flow in channels with flat and curved walls and for rotating cylinders and spheres, all for a wide range of solid-liquid interaction strengths. We find that the slip length as conventionally measured at a flat wall in Couette flow is the same as that for all other cases with curved and rotating boundaries, provided the atomic interactions are the same and boundary shape is properly taken into account. These results support the idea that the slip length is a material property, transferable between different flow configurations.

cond-mat.soft↗

arXiv2012

Crossover from fast relaxation to physical aging in colloidal adsorption at fluid interfaces

The adsorption dynamics of a colloidal particle at a fluid interface is studied theoretically and numerically, documenting distinctly different relaxation regimes. The adsorption of a perfectly smooth particle is characterized by a fast exponential relaxation to thermodynamic equilibrium where the interfacial free energy has a minimum. The short relaxation time is given by the ratio of viscous damping to capillary forces. Physical and/or chemical heterogeneities in a colloidal system, however, can result in multiple minima of the free energy giving rise to metastability. In the presence of metastable states we observe a crossover to a slow logarithmic relaxation reminiscent of physical aging in glassy systems. The long relaxation time is determined by the thermally-activated escape rate from metastable states. Analytical expressions derived in this work yield quantitative agreement with molecular dynamics simulations and recent experimental observations. This work provides new insights on the adsorption dynamics of colloidal particles at fluid interfaces.

cond-mat.soft↗

arXiv2012

Nanodrop impact on solid surfaces

The impact of nanometer sized drops on solid surfaces is studied using molecular dynamics simulations. Equilibrated floating drops consisting of short chains of Lennard-Jones liquids with adjustable volatility are directed normally onto an atomistic solid surface where they are observed to bounce, stick, splash or disintegrate, depending on the initial velocity and the nature of the materials involved. Drops impacting at low velocity bounce from non-wetting surfaces but stick and subsequently spread slowly on wetting surfaces. Higher velocity impacts produce an prompt splash followed by disintegration of the drop, while at still higher velocity drops disintegrate immediately. The disintegration can be understood as either a loss of coherence of the liquid or as the result of a local temperature exceeding the liquid-vapor coexistence value. In contrast to macroscopic drops, the presence of vapor outside the drop does not effect the behavior in any significant way. Nonetheless, the transition between the splashing and bouncing/sticking regimes occur at Reynolds and Weber numbers similar to those found for larger drops.

cond-mat.soft↗

arXiv2012

Micro- and nanoscale fluid flow on chemical channels

We study the time evolution and driven motion of thin liquid films lying on top of chemical patterns on a substrate. Lattice-Boltzmann and molecular dynamics methods are used for simulations of the flow of microscopic and nanoscopic films, respectively. Minimization of fluid surface area is used to examine the corresponding equilibrium free energy landscapes. The focus is on motion across patterns containing diverging and converging flow junctions, with an eye towards applications to lab-on-a-chip devices. Both open liquid-vapor systems driven by body forces and confined liquid-liquid systems driven by boundary motion are considered. As in earlier studies of flow on a linear chemical channel, we observe continuous motion of a connected liquid film across repeated copies of the pattern, despite the appearance of pearling instabilities of the interface. Provided that the strength of the driving force and the volume of liquid are not too large, the liquid is confined to the chemical channels and its motion can be directed by small variations in the geometry of the pattern.

cond-mat.soft↗

arXiv2012

Molecular dynamics simulations of the evaporation of particle-laden droplets

We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice, and heating is controlled through the temperature of an atomistic substrate. We observe that sufficiently large (but still nano-sized) particle-laden drops exhibit contact line pinning, measure the outward fluid flow field which advects particle to the drop rim, and find that the structure of the resulting aggregate varies with inter-particle interactions. In addition, the profile of the evaporative fluid flux is measured with and without particles present, and is also found to be in qualitative agreement with earlier theory. The compatibility of simple nanoscale calculations and micron-scale experiments indicates that molecular simulation may be used to predict aggregate structure in evaporative growth processes.

cond-mat.soft↗

arXiv2007

Flow of power-law fluids in self-affine fracture channels

The two-dimensional pressure driven flow of non-Newtonian power-law fluids in self-affine fracture channels at finite Reynolds number is calculated. The channels have constant mean aperture and two values $ζ$=0.5 and 0.8 of the Hurst exponent are considered. The calculation is based on the lattice-Boltzmann method, using a novel method to obtain a power-law variation in viscosity, and the behavior of shear-thinning, Newtonian and shear-thickening liquids is compared. Local aspects of the flow fields, such as maximum velocity and pressure fluctuations, were studied, and the non-Newtonian fluids were compared to the (previously-studied) Newtonian case. The permeability results may be collapsed into a master curve of friction factor vs. Reynolds number using a scaling similar to that employed for porous media flow, and exhibits a transition from a linear regime to a more rapid variation at Re increases.

cond-mat.soft↗

arXiv2007

Dynamical clustering of counterions on flexible polyelectrolytes

Molecular dynamics simulations are used to study the local dynamics of counterion-charged polymer association at charge densities above and below the counterion condensation threshold. Surprisingly, the counterions form weakly-interacting clusters which exhibit short range orientational order, and which decay slowly due to migration of ions across the diffuse double layer. The cluster dynamics are insensitive to an applied electric field, and qualitatively agree with the available experimental data. The results are consistent with predictions of the classical theory only over much longer time scales.

cond-mat.soft↗

arXiv2006

Shear flow pumping in open microfluidic systems

We propose to drive open microfluidic systems by shear in a covering fluid layer, e.g., oil covering water-filled chemical channels. The advantages as compared to other means of pumping are simpler forcing and prevention of evaporation of volatile components. We calculate the expected throughput for straight channels and show that devices can be built with off-the-shelf technology. Molecular dynamics simulations suggest that this concept is scalable down to the nanoscale.

cond-mat.soft↗