arXiv subjects

Yan Levin

Publications and source records attributed to Yan Levin.

At least 55 records · Page 3Linked to original sources

arXiv2015

Electrolytes between dielectric charged surfaces: Simulations and theory

We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In the weak coupling limit, we also develop a mean-field theory which allows us to predict the ionic distribution between the dielectric charged plates. The agreement between both approaches, theoretical and simulational, is very good, validating both methods. Examples of ionic density profiles in the strong electrostatic coupling limit are also presented. Finally, we explore the confinement of charge asymmetric electrolytes between neutral surfaces.

cond-mat.soft↗

arXiv2015

Interaction between random heterogeneously charged surfaces in an electrolyte solution

We study, using Monte Carlo simulations, the interaction between infinite heterogeneously charged surfaces inside an electrolyte solution. The surfaces are overall neutral with quenched charged domains. An average over the quenched disorder is performed to obtain the net force. We find that the interaction between the surfaces is repulsive at short distances and is attractive for larger separations.

cond-mat.soft↗

arXiv2014

Ensemble inequivalence in a mean-field XY model with ferromagnetic and nematic couplings

We explore ensemble inequivalence in long-range interacting systems by studying an XY model of classical spins with ferromagnetic and nematic coupling. We demonstrate the inequivalence by mapping the microcanonical phase diagram onto the canonical one, and also by doing the inverse mapping. We show that the equilibrium phase diagrams within the two ensembles strongly disagree within the regions of first-order transitions, exhibiting interesting features like temperature jumps. In particular, we discuss the coexistence and forbidden regions of different macroscopic states in both the phase diagrams.

cond-mat.stat-mech↗

arXiv2014

Equilibrium properties of charged microgels: a Poisson-Boltzmann-Flory approach

The equilibrium properties of ionic microgels are investigated using a combination of the Poisson-Boltzmann and Flory theories. Swelling behavior, density profiles, and effective charges are all calculated in a self-consistent way. Special attention is given to the effects of salinity on these quantities. It is found that the equilibrium microgel size is strongly influenced by the amount of added salt. Increasing the salt concentration leads to a considerable reduction of the microgel volume, which therefore releases its internal material -- solvent molecules and dissociated ions -- into the solution. Finally, the question of charge renormalization of ionic microgels in the context of the cell model is briefly addressed.

cond-mat.soft↗

arXiv2014

Reply to 'Comment on "Vortex distribution in a confining potential"

We argue that contrary to recent suggestions, non-extensive statistical mechanics has no relevance for inhomogeneous systems of particles interacting by short-range potentials. We show that these systems are perfectly well described by the usual Boltzmann-Gibbs statistical mechanics.

cond-mat.stat-mech↗

arXiv2014

Nonequilibrium stationary states of 3D self-gravitating systems

Three dimensional self-gravitating systems do not evolve to thermodynamic equilibrium, but become trapped in nonequilibrium quasistationary states. In this Letter we present a theory which allows us to a priori predict the particle distribution in a final quasistationary state to which a self-gravitating system will evolve from an initial condition which is isotropic in particle velocities and satisfies a virial constraint 2K=-U, where K is the total kinetic energy and U is the potential energy of the system.

cond-mat.stat-mech↗

arXiv2014

Yukawa particles in a confining potential

We study the density distribution of repulsive Yukawa particles confined by an external potential. In the weak coupling limit, we show that the mean-field theory is able to accurately account for the particle distribution. In the strong coupling limit, the correlations between the particles become important and the mean-field theory fails. For strongly correlated systems, we construct a density functional theory which provides an excellent description of the particle distribution, without any adjustable parameters.

cond-mat.stat-mech↗

arXiv2014

Ion Specificity and Micellization of Ionic Surfactants: A Monte Carlo Study

We develop a simulation method which allows us to calculate the critical micelle concentrations for ionic surfactants in the presence of different salts. The results are in good agreement with the experimental data. The simulations are performed on a simple cubic lattice. The anionic interactions with the alkyl chains are taken into account based on the previously developed theory of the interfacial tensions of hydrophobic interfaces: the kosmotropic anions do not interact with the hydrocarbon tails of ionic surfactants, while chaotropic anions interact with the alkyl chains through a dispersion potential proportional to the anionic polarizability.

physics.chem-ph↗

arXiv2014

Adsorption of cationic polyions to a hydrophobic surface in the presence of Hofmeister salts

We study, using extensive Monte Carlos simulations, the behavior of cationic polyelectrolytes near hydrophobic surfaces in solutions containing Hofmeister salts. The Hofmeister anions are divided into kosmotropes and chaotropes. Near a hydrophobic surface, the chaotropes lose their solvation sheath and become partially adsorbed to the interface, while the kosmotropes remain strongly hydrated and are repelled from the interface. If the polyelectrolyte solution contains chaotropic anions, a significant adsorption of polyions to the surface is also observed. On the other hand, the kosmotropic anions have only a small influence on the polyion adsorption. These findings can have important implications for exploring the antibacterial properties of cationic polyelectrolytes.

cond-mat.soft↗

arXiv2014

Kosterlitz-Thouless and Potts transitions in a generalized XY model

We present extensive numerical simulations of a generalized XY model with nematic-like terms recently proposed by Poderoso {\it et al} [PRL 106(2011)067202]. Using finite size scaling and focusing on the $q=3$ case, we locate the transitions between the paramagnetic (P), the nematic-like (N) and the ferromagnetic (F) phases. The results are compared with the recently derived lower bounds for the P-N and P-F transitions. While the P-N transition is found to be very close to the lower bound, the P-F transition occurs significantly above the bound. Finally, the transition between the nematic-like and the ferromagnetic phases is found to belong to the 3-states Potts universality class.

cond-mat.stat-mech↗

arXiv2013

Symmetry Breaking in d-Dimensional Self-gravitating Systems

Systems with long-range interactions, such as self-gravitating clusters and magnetically confined plasmas, do not relax to the usual Boltzmann-Gibbs thermodynamic equilibrium, but become trapped in quasi-stationary states (QSS) the life time of which diverges with the number of particles. The QSS are characterized by the lack of ergodicity which can result in a symmetry broken QSS starting from a spherically symmetric particle distribution. We will present a theory which allows us to quantitatively predict the instability threshold for spontaneous symmetry breaking for a class of d-dimensional self-gravitating systems.

cond-mat.stat-mech↗

arXiv2013

Vortex distribution in a confining potential

We study a model of interacting vortices in a type II superconductor. In the weak coupling limit, we constructed a mean-field theory which allows us to accurately calculate the vortex density distribution inside a confining potential. In the strong coupling limit, the correlations between the particles become important and the mean-field theory fails. Contrary to recent suggestions, this does not imply failure of the Boltzmann-Gibbs statistical mechanics, as we clearly demonstrate by comparing the results of Molecular Dynamics and Monte Carlo simulations.

cond-mat.stat-mech↗

arXiv2013

Nonequilibrium Statistical Mechanics of Systems with Long-Range Interactions: Ubiquity of Core-Halo Distributions

Systems with long-range (LR) forces, for which the interaction potential decays with the interparticle distance with an exponent smaller than the dimensionality of the embedding space, remain an outstanding challenge to statistical physics. The internal energy of such systems lacks extensivity and additivity. Although the extensivity can be restored by scaling the interaction potential with the number of particles, the non-additivity still remains. Lack of additivity leads to inequivalence of statistical ensembles. Before relaxing to thermodynamic equilibrium, isolated systems with LR forces become trapped in out-of-equilibrium quasi-stationary state (qSS), the lifetime of which diverges with the number of particles. Therefore, in thermodynamic limit LR systems will not relax to equilibrium. The qSSs are attained through the process of collisionless relaxation. Density oscillations lead to particle-wave interactions and excitation of parametric resonances. The resonant particles escape from the main cluster to form a tenuous halo. Simultaneously, this cools down the core of the distribution and dampens out the oscillations. When all the oscillations die out the ergodicity is broken and a qSS is born. In this report, we will review a theory which allows us to quantitatively predict the particle distribution in the qSS. The theory is applied to various LR interacting systems, ranging from plasmas to self-gravitating clusters and kinetic spin models.

cond-mat.stat-mech↗

arXiv2013

The Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface

We demonstrate that the driving forces for ion adsorption to the air-water interface for point charge models results from both cavitation and a term that is of the form of a negative electrochemical surface potential. We carefully characterize the role of the free energy due to the electrochemical surface potential computed from simple empirical models and its role in ionic adsorption within the context of dielectric continuum theory. Our research suggests that the electrochemical surface potential due to point charge models provides anions with a significant driving force to the air-water interface. This is contrary to the results of ab initio simulations that indicate that the average electrostatic surface potential should favor the desorption of anions at the air-water interface. The results have profound implications for the studies of ionic distributions in the vicinity of hydrophobic surfaces and proteins.

cond-mat.soft↗

arXiv2013

Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces

Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the structure and reactivity of aqueous interfaces in the atmosphere. Here we review simulation studies of atmospherically relevant aqueous liquid-air interfaces, with an emphasis on ions that play important roles in the chemistry of atmospheric aerosols. In addition to surveying results from simulation studies, we discuss challenges to the refinement and experimental validation of the methodology for simulating ion adsorption to the air-water interface, and recent advances in elucidating the driving forces for adsorption. We also review the recent development of a dielectric continuum theory that is capable of reproducing simulation and experimental data on ion behavior at aqueous interfaces.

cond-mat.soft↗

arXiv2013

The double-layer of penetrable ions: an alternative route to charge reversal

We investigate a double-layer of penetrable ions near a charged wall. We find a new mechanism for charge reversal that occurs in the weak-coupling regime and, accordingly, the system is suitable for the mean-field analysis. The penetrability is achieved by smearing-out the ionic charge inside a sphere, so there is no need to introduce non-electrostatic forces and the system in the low coupling limit can be described by a modified version of the Poisson-Boltzmann equation. The predictions of the theory are compared with the Monte Carlo simulations.

cond-mat.soft↗

arXiv2013

Topology of Collisionless Relaxation

Using extensive molecular dynamics simulations we explore the fine-grained phase space structure of systems with long-range interactions. We find that if the initial phase space particle distribution has no holes, the final stationary distribution will also contain a compact simply connected region. The microscopic holes created by the filamentation of the initial distribution function are always restricted to the outer regions of the phase space. In general, for complex multilevel distributions it is very difficult to a priori predict the final stationary state without solving the full dynamical evolution. However, we show that for multilevel initial distributions satisfying a generalized virial condition, it is possible to predict the particle distribution in the final stationary state using Casimir invariants of the Vlasov dynamics.

cond-mat.stat-mech↗

arXiv2013

Nonequilibrium phase transitions in systems with long-range interactions

We introduce a generalized Hamiltonian Mean Field Model (gHMF)-XY model with both linear and quadratic coupling between spins and explicit Hamiltonian dynamics. In addition to the usual paramagnetic and ferromagnetic phases, this model also possesses a nematic phase. The gHMF can be solved explicitly using Boltzmann-Gibbs (BG) statistical mechanics, in both canonical and microcanonical ensembles. However, when the resulting microcanonical phase diagram is compared with the one obtained using molecular dynamics simulations, it is found that the two are very different. We will present a dynamical theory which allows us to explicitly calculate the phase diagram obtained using molecular dynamics simulations without any adjustable parameters. The model illustrates the fundamental role played by dynamics as well the inadequacy of BG statistics for systems with long-range forces in the thermodynamic limit.

cond-mat.stat-mech↗