arXiv subjects

Yan Levin

Publications and source records attributed to Yan Levin.

At least 37 records · Page 2Linked to original sources

arXiv2019

Like-Charge Attraction between Metal Nanoparticles in a 1:1 Electrolyte Solution

We calculate the force between two spherical metal nanoparticles of charge Q 1 and Q 2 in a dilute 1:1 electrolyte solution. Numerically solving the non-linear Poisson-Boltzmann equation, we find that metal nanoparticles with the same sign of charge can attract one another. This is fundamentally different from what is found for like-charged, non-polarizable, colloidal particles, the two body interaction potential for which is always repulsive inside a dilute 1:1 electrolyte. Furthermore, existence of like-charge attraction between spherical metal nanoparticles is even more surprising in view of the result that such attraction is impossible between parallel metal slabs, showing the fundamental importance of curvature. To overcome a slow convergence of the numerical solution of the full non-linear Poisson-Boltzmann equation, we developed a modified Derjaguin approximation which allows us to accurate and rapidly calculate the interaction potential between two metal nanoparticles, or between a metal nanoparticle and a phospholipid membrane.

cond-mat.soft↗

arXiv2018

Soft-particle lattice-gas in 1d: one- and two-component cases

The object of the present article is a 1d lattice-gas system comprised of soft-particles, wherein particles interact only if they occupy the same or a neighboring site, as a simple representation of penetrable particles of soft condensed matter. To represent different scenarios, two different realizations of the lattice model are considered, a one-component and a two-component system, where in the two-component case particles of the same species repel and those of opposite species attract each other. The systems are analyzed entirely within the transfer matrix framework. Special attention is paid to the criterion devised in Ref. [Phys. Rev. E 63, 031206 (2001)], which serves to separate two classes of behavior encountered in a one-component penetrable particle systems. In addition to confirm the existence of a similar criterion for the one-component lattice-gas model, we find that the same criterion can be applied to the two-component system to provide conditions for thermodynamic catastrophe.

cond-mat.soft↗

arXiv2018

Non-equilibrium Statistical Mechanics of Two-dimensional Vortices

It has been observed empirically that two dimensional vortices tend to cluster forming a giant vortex. To account for this observation Onsager introduced a concept of negative absolute temperature in equilibrium statistical mechanics. In this Letter we will show that in the thermodynamic limit a system of interacting vortices does not relax to the thermodynamic equilibrium, but becomes trapped in a non-equilibrium stationary state. We will show that the vortex distribution in this non-equilibrium stationary state has a characteristic core-halo structure, which can be predicted {\it a priori}. All the theoretical results are compared with explicit molecular dynamics simulations.

cond-mat.stat-mech↗

arXiv2018

Stability and self-organization of planetary systems

We show that stability of planetary systems is intimately connected with their internal order. An arbitrary initial distribution of planets is susceptible to catastrophic events in which planets either collide or are ejected from the planetary system. These instabilities are a fundamental consequence of chaotic dynamics and of Arnold diffusion characteristic of many body gravitational interactions. To ensure stability over astronomical time scale of a {\it realistic} planetary system -- in which planets have masses comparable to those of planets in the solar system -- the motion must be quasi-periodic. A dynamical mechanism is proposed which naturally evolves a planetary system to a quasi-periodic state from an arbitrary initial condition. A planetary self-organization predicted by the theory is similar to the one found in our solar system. %

astro-ph.EP↗

arXiv2018

Surface and interfacial tensions of Hofmeister electrolytes

We present a theory that is able to account quantitatively for the surface and interfacial tensions of different electrolyte solutions. It is found that near the interface, ions can be separated into two classes: the kosmotropes and the chaotropes. While the kosmotropes remain hydrated near the interface and are repelled from it, the chaotropes loose their hydration sheath and become adsorbed to the surface. The anionic adsorption is strongly correlated with the Jones-Dole viscosity B-coefficient. Both hydration and polarizability must be taken into account to obtain a quantitative agreement with the experiments. To calculate the excess interfacial tension of the oil-electrolyte interface, the dispersion interactions must also be included. The theory can also be used to calculate the surface and the interfacial tensions of acid solutions, predicting a strong surface adsorption of hydronium ion.

cond-mat.soft↗

arXiv2018

Ions at hydrophobic interfaces

We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of debate. We argue that there are two driving forces for anionic adsorption: the hydrophobic cavitational energy and the interfacial electrostatic surface potential of water. While the cavitational contribution to ionic adsorption is now well accepted, the role of the electrostatic surface potential is much less clear. The difficulty is that even the sign of this potential is a subject of debate, with the ab initio and the classical force field simulations predicting electrostatic surface potentials of opposite sign. In this paper, we will argue that the strong anionic adsorption found in the polarizable force field simulations is the result of the artificial electrostatic surface potential present in the classical water models. We will show that if the adsorption of anions were as large as predicted by the polarizable force field simulations, the excess surface tension of the NaI solution would be strongly negative, contrary to the experimental measurements. While the large polarizability of heavy halides is a fundamental property and must be included in realistic modeling of the electrolyte solutions, we argue that the point charge water models, studied so far, are incompatible with the polarizable ionic force fields when the translational symmetry is broken. The goal for the future should be the development of water models with very low electrostatic surface potential. We believe that such water models will be compatible with the polarizable force fields, which can then be used to study the interaction of ions with hydrophobic surfaces and proteins.

cond-mat.soft↗

arXiv2018

Interaction of Charged Colloidal Particles at the Air-Water Interface

We study, using Monte Carlo simulations, the interaction between charged colloidal particles confined to the air-water interface. The dependence of force on ionic strength and counterion valence is explored. For 1:1 electrolyte, we find that the electrostatic interaction at the interface is very close to the one observed in the bulk. On the other hand, for salts with multivalent counterions, an interface produces an enhanced attraction between like charged colloids. Finally, we explore the effect of induced surface charge at the air-water interface on the interaction between colloidal particles.

cond-mat.soft↗

arXiv2018

Adsorption isotherms of charged nanoparticles

We present theory and simulations which allow us to quantitatively calculate the amount of surface adsorption excess of charged nanoparticles onto a charged surface. The theory is very accurate for weakly charged nanoparticles and can be used at physiological concentrations of salt. We have also developed an efficient simulation algorithm which can be used for dilute suspensions of nanoparticles of any charge, even at very large salt concentrations. With the help of the new simulation method, we are able to efficiently calculate the adsorption isotherms of highly charged nanoparticles in suspensions containing multivalent ions, for which there are no accurate theoretical methods available.

cond-mat.soft↗

arXiv2018

Simulations of Coulomb systems with slab geometry using an efficient 3d Ewald summation method

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by 3d periodic images of the plates is constant, with the field produced by the transverse images of the charged plates canceling out. We show that under suitable renormalization, the non-neutral electrolyte confined between charged plates can be simulated using 3d Ewald summation with a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting Particle-Particle Particle-Mesh (P 3 M ) approach.

cond-mat.soft↗

arXiv2018

Simulations of Polyelectrolyte Adsorption to a Dielectric Like-Charged Surface

We explore, using the recently developed efficient Monte Carlo simulation method, the interaction of an anionic polyelectrolyte solution with a like-charged dielectric surface. In addition to polyions, the solution also contains salt with either monovalent, divalent, or trivalent counterions. In agreement with recent experimental observations, we find that multivalent counterions can lead to strong adsorption of polyions onto the surface. On the other hand, addition of a 1:1 electrolyte diminishes the adsorption induced by the multivalent counterions. Dielectric discontinuity at the interface is found to play only a marginal role in polyion adsorption.

cond-mat.soft↗

arXiv2018

Two-component Gaussian core model: strong-coupling limit, Bjerrum pairs, and gas-liquid phase transition

In the present work we investigate a gas-liquid transition in a two-component Gaussian core model, where particles of the same species repel and those of different species attract. Unlike a similar transition in a one-component system with particles having attractive interactions at long separations, and repulsive interactions at short separations, a transition in the two-component system is not driven solely by interactions, but by a specific feature of the interactions, the correlations. This leads to extremely low critical temperature, as correlations are dominant in the strong-coupling limit. By carrying out various approximations based on standard liquid-state methods, we show that a gas-liquid transition of the two-component system posses a challenging theoretical problem.

cond-mat.soft↗

arXiv2017

Lattice Model of an Ionic Liquid at an Electrified Interface

We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit Monte Carlo simulations. The modified Poisson-Boltzmann theory fails to capture the structural features of the double layer and is also unable to correctly predict the ionic density at the electrified interface. The lattice Monte Carlo simulations qualitatively capture the coarse-grained structure of the double layer in the continuum. We propose a convolution relation that semiquantitatively relates the ionic density profiles of a continuum ionic liquid and its lattice counterpart near an electrified interface.

cond-mat.soft↗

arXiv2017

Simulations of ionic liquids confined by metal electrodes using periodic Green functions

We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and heoretical interest, for a lattice model of an ionic liquid.

cond-mat.soft↗

arXiv2017

Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from surface polarization can be decoupled from the energy of periodic replicas. This allows us to combine an efficient Ewald summation method for the replicas with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between charged dielectric and metal interfaces.

cond-mat.soft↗

arXiv2017

Entropy production in systems with long range interactions

On a fine grained scale the Gibbs entropy of an isolated system remains constant throughout its dynamical evolution. This is a consequence of Liouville's theorem for Hamiltonian systems and appears to contradict the second law of thermodynamics. In reality, however, there is no problem since the thermodynamic entropy should be associated with the Boltzmann entropy, which for non-equilibrium systems is different from Gibbs entropy. The Boltzmann entropy accounts for the microstates which are not accessible from a given initial condition, but are compatible with a given macrostate. In a sense the Boltzmann entropy is a coarse grained version of the Gibbs entropy and will not decrease during the dynamical evolution of a macroscopic system. In this paper we will explore the entropy production for systems with long range interactions. Unlike for short range systems, in the thermodynamic limit, the probability density function for these systems decouples into a product of one particle distribution functions and the coarse grained entropy can be calculated explicitly. We find that the characteristic time for the entropy production scales with the number of particles as $N^α$, with $α> 0$, so that in the thermodynamic limit entropy production takes an infinite amount of time.

cond-mat.stat-mech↗

arXiv2016

Charge neutrality breakdown in confined aqueous electrolytes: theory and simulation

We study, using Density Functional theory and Monte Carlo simulations, aqueous electrolyte solutions between charged infinite planar surfaces, in a contact with a bulk salt reservoir. In agreement with recent experimental observations [Z. Luo et al., Nat. Comm. 6, 6358 (2015)], we find that the confined electrolyte lacks local charge neutrality. We show that a Density Functional Theory (DFT) based on a bulk- HNC expansion properly accounts for strong electrostatic correlations and allows us to accurately calculate the ionic density profiles between the charged surfaces, even for electrolytes containing trivalent counterions. The DFT allows us to explore the degree of local charge neutrality violation, as a function of plate separation and bulk electrolyte concentration, and to accurately calculate the interaction force between the charged surfaces.

cond-mat.soft↗

arXiv2016

Competing nematic interactions in a generalized XY model in two and three dimensions

We study a generalization of the XY model with an additional nematic-like term through extensive numerical simulations and finite-size techniques, both in two and three dimensions. While the original model favors local alignment, the extra term induces angles of $2π/q$ between neighboring spins. We focus here on the $q=8$ case (while presenting new results for other values of $q$ as well) whose phase diagram is much richer than the well known $q=2$ case. In particular, the model presents not only continuous, standard transitions between Berezinskii-Kosterlitz-Thouless (BKT) phases as in $q=2$, but also infinite order transitions involving intermediate, competition driven phases absent for $q=2$ and 3. Besides presenting multiple transitions, our results show that having vortices decoupling at a transition is not a suficient condition for it to be of BKT type.

cond-mat.stat-mech↗

arXiv2016

Influence of network topology on the swelling of polyelectrolyte nanogels

It is well-known that the swelling behavior of ionic nanogels depends on their cross-link density, however it is unclear how different topologies should affect the response of the polyelectrolyte network. Here we perform Monte Carlo simulations to obtain the equilibrium properties of ionic nanogels as a function of salt concentration $C_s$ and the fraction $f$ of ionizable groups in a polyelectrolyte network formed by cross-links of functionality $z$. Our results indicate that the network with cross-links of low connectivity result in nanogel particles with higher swelling ratios. We also confirm a de-swelling effect of salt on nanogel particles.

cond-mat.soft↗