arXiv subjects

S. F. Burlatsky

Publications and source records attributed to S. F. Burlatsky.

18 recordsLinked to original sources

arXiv2014

Molecular dynamics simulation of chains mobility in polyethylene crystal

The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.

cond-mat.soft↗

arXiv2013

Surface tension model for surfactant solutions at the critical micelle concentration

A model for the limiting surface tension of surfactant solutions (surface tension at and above the critical micelle concentration, cmc) was developed. This model takes advantage of the equilibrium between the surfactant molecules on the liquid/vacuum surface and in micelles in the bulk at the cmc. An approximate analytical equation for the surface tension at the cmc was obtained. The derived equation contains two parameters, which characterize the intermolecular interactions in the micelles, and the third parameter, which is the surface area per surfactant molecule at the interface. These parameters were calculated using a new atomistic modeling approach. The performed calculations of the limiting surface tension for four simple surfactants show good agreement with experimental data (~30% accuracy). The developed model provides the guidance for design of surfactants with low surface tension values.

cond-mat.soft↗

arXiv2013

The Impact of Thermal Conductivity and Diffusion Rates on Water Vapor Transport through Gas Diffusion Layers

Water management in a hydrogen polymer electrolyte membrane (PEM) fuel cell is critical for performance. The impact of thermal conductivity and water vapor diffusion coefficients in a gas diffusion layer (GDL) has been studied by a mathematical model. The fraction of product water that is removed in the vapour phase through the GDL as a function of GDL properties and operating conditions has been calculated and discussed. Furthermore, the current model enables identification of conditions when condensation occurs in each GDL component and calculation of temperature gradient across the interface between different layers, providing insight into the overall mechanism of water transport in a given cell design. Water transport mode and condensation conditions in the GDL components depend on the combination of water vapor diffusion coefficients and thermal conductivities of the GDL components. Different types of GDL and water removal scenarios have been identified and related to experimentally-determined GDL properties.

physics.chem-ph↗

arXiv2013

A Mathematical Model for Predicting the Life of PEM Fuel Cell Membranes Subjected to Hydration Cycling

Under typical PEM fuel cell operating conditions, part of membrane electrode assembly is subjected to humidity cycling due to variation of inlet gas RH and/or flow rate. Cyclic membrane hydration/dehydration would cause cyclic swelling/shrinking of the unconstrained membrane. In a constrained membrane, it causes cyclic stress resulting in mechanical failure in the area adjacent to the gas inlet. A mathematical modeling framework for prediction of the lifetime of a PEM FC membrane subjected to hydration cycling is developed in this paper. The model predicts membrane lifetime as a function of RH cycling amplitude and membrane mechanical properties. The modeling framework consists of three model components: a fuel cell RH distribution model, a hydration/dehydration induced stress model that predicts stress distribution in the membrane, and a damage accrual model that predicts membrane life-time. Short descriptions of the model components along with overall framework are presented in the paper. The model was used for lifetime prediction of a GORE-SELECT membrane.

physics.chem-ph↗

arXiv2013

Stalled phase transition model of high-elastic polymer

The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched chain segments (SCS) with random configuration of monomers. The key factor that stalls the phase transition below the melting temperature is the tension of the SCS. External stress applied to the polymer also shifts the equilibrium and causes unfolding of the nuclei, which enables large reversible deformation of the polymer without loss of integrity. The simple 1D model predicts plateau in stress-strain curve of high-elastic polymer above the yield stress, which agrees with experimental observations. The model prediction for the temperature dependence of polytetrafluoroethylene (PTFE) yield stress in high-elastic state is in satisfactory agreement with experiment.

cond-mat.soft↗

arXiv2013

The Dynamics of Platinum Precipitation in an Ion Exchange Membrane

Microscopy of polymer electrolyte membranes that have undergone operation under fuel cell conditions, have revealed a well defined band of platinum in the membrane. Here, we propose a physics based model that captures the mechanism of platinum precipitation in the polymer electrolyte membrane. While platinum is observed throughout the membrane, the preferential growth of platinum at the band of platinum is dependent on the electrochemical potential distribution in the membrane. In this paper, the location of the platinum band is calculated as a function of the gas concentration at the cathode and anode, gas diffusion coefficients and solubility constants of the gases in the membrane, which are functions of relative humidity. Under H2/N2 conditions the platinum band is located near the cathode-membrane interface, as the oxygen concentration in the cathode gas stream increases and/or the hydrogen concentration in the anode gas stream decreases, the band moves towards the anode. The model developed in this paper agrees with the set of experimental data on the platinum band location and the platinum particle distribution and size.

physics.chem-ph↗

arXiv2006

Intermittent random walks for an optimal search strategy: One-dimensional case

We study the search kinetics of an immobile target by a concentration of randomly moving searchers. The object of the study is to optimize the probability of detection within the constraints of our model. The target is hidden on a one-dimensional lattice in the sense that searchers have no a priori information about where it is, and may detect it only upon encounter. The searchers perform random walks in discrete time n=0,1,2, ..., N, where N is the maximal time the search process is allowed to run. With probability αthe searchers step on a nearest-neighbour, and with probability (1-α) they leave the lattice and stay off until they land back on the lattice at a fixed distance L away from the departure point. The random walk is thus intermittent. We calculate the probability P_N that the target remains undetected up to the maximal search time N, and seek to minimize this probability. We find that P_N is a non-monotonic function of α, and show that there is an optimal choice α_{opt}(N) of αwell within the intermittent regime, 0 < α_{opt}(N) < 1, whereby P_N can be orders of magnitude smaller compared to the "pure" random walk cases α=0 and α= 1.

cond-mat.stat-mech↗

arXiv2002

Adsorption of Reactive Particles on a Random Catalytic Chain: An Exact Solution

We study equilibrium properties of a catalytically-activated annihilation $A + A \to 0$ reaction taking place on a one-dimensional chain of length $N$ ($N \to \infty$) in which some segments (placed at random, with mean concentration $p$) possess special, catalytic properties. Annihilation reaction takes place, as soon as any two $A$ particles land onto two vacant sites at the extremities of the catalytic segment, or when any $A$ particle lands onto a vacant site on a catalytic segment while the site at the other extremity of this segment is already occupied by another $A$ particle. Non-catalytic segments are inert with respect to reaction and here two adsorbed $A$ particles harmlessly coexist. For both "annealed" and "quenched" disorder in placement of the catalytic segments, we calculate exactly the disorder-average pressure per site. Explicit asymptotic formulae for the particle mean density and the compressibility are also presented.

cond-mat.stat-mech↗

arXiv2002

Biased Tracer Diffusion in Hard-Core Lattice Gases: Some Notes on the Validity of the Einstein Relation

In this presentation we overview some recent results on biased tracer diffusion in lattice gases. We consider both models in which the gas particles density is explicitly conserved and situations in which the lattice gas particles undergo continuous exchanges with a reservoir, which case is appropriate, e.g., to adsorbed monolayers in contact with the vapor phase. For all these models we determine, in some cases exactly and in other ones - using a certain decoupling approximation, the mean displacement of a tracer particle (TP) driven by a constant external force in a dynamical background formed by the lattice gas particles whose transition rates are symmetric. Evaluating the TP mean displacement explicitly we are able to define the TP mobility, which allows us to demonstrate that the Einstein relation between the TP mobility and the diffusivity generally holds, despite the fact that in some cases diffusion is anomalous. For models treated within the framework of the decoupling approximation, our analytical results are confirmed by Monte Carlo simulations. Perturbance of the lattice gas particles distribution due to the presence of a biased TP and the form of the particle density profiles are also discussed.

cond-mat.stat-mech↗

arXiv2002

Single-Species Reactions on a Random Catalytic Chain

We present an exact solution for a catalytically-activated annihilation A + A \to 0 reaction taking place on a one-dimensional chain in which some segments (placed at random, with mean concentration p) possess special, catalytic properties. Annihilation reaction takes place, as soon as any two A particles land from the reservoir onto two vacant sites at the extremities of the catalytic segment, or when any A particle lands onto a vacant site on a catalytic segment while the site at the other extremity of this segment is already occupied by another A particle. We find that the disorder-average pressure $P^{(quen)}$ per site of such a chain is given by $P^{(quen)} = P^{(lan)} + β^{-1} F$, where $P^{(lan)} = β^{-1} \ln(1+z)$ is the Langmuir adsorption pressure, (z being the activity and β^{-1} - the temperature), while $β^{-1} F$ is the reaction-induced contribution, which can be expressed, under appropriate change of notations, as the Lyapunov exponent for the product of 2 \times 2 random matrices, obtained exactly by Derrida and Hilhorst (J. Phys. A {\bf 16}, 2641 (1983)). Explicit asymptotic formulae for the particle mean density and the compressibility are also presented.

cond-mat.stat-mech↗

arXiv2000

Influence of auto-organization and fluctuation effects on the kinetics of a monomer-monomer catalytic scheme

We study analytically kinetics of an elementary bimolecular reaction scheme of the Langmuir-Hinshelwood type taking place on a d-dimensional catalytic substrate. We propose a general approach which takes into account explicitly the influence of spatial correlations on the time evolution of particles mean densities and allows for the analytical analysis. In terms of this approach we recover some of known results concerning the time evolution of particles mean densities and establish several new ones.

cond-mat.stat-mech↗

arXiv1999

Phase boundary dynamics in a one-dimensional non-equilibrium lattice gas

We study dynamics of a phase boundary in a one-dimensional lattice gas, which is initially put into a non-equilibrium configuration and then is let to evolve in time by particles performing nearest-neighbor random walks constrained by hard-core interactions. Initial non-equilibrium configuration is characterized by an $S$-shape density profile, such that particles density from one side of the origin (sites $X \leq 0$) is larger (high density phase, HDP) than that from the other side (low-density phase, LDP). We suppose that all the lattice gas particles, except for the rightmost particle of the HDP, have symmetric hopping probabilities. The rightmost particle of the HDP, which determines the position of the phase separating boundary, is subject to a constant force $F$, oriented towards the HDP; in our model this force mimics an effective tension of the phase separating boundary. We find that, in the general case, the mean displacement $\bar{X(t)}$ of the phase boundary grows with time as $\bar{X(t)} = α(F) t^{1/2}$, where the prefactor $α(F)$ depends on $F$ and on the initial densities in the HDP and LDP. We show that $α(F)$ can be positive or negative, which means that depending on the physical conditions the HDP may expand or get compressed. In the particular case when $α(F) = 0$, i.e. when the HDP and LDP coexist with each other, the second moment of the phase boundary displacement is shown to grow with time sublinearly, $\bar{X^2(t)} = γt^{1/2}$, where the prefactor $γ$ is also calculated explicitly. Our analytical predictions are shown to be in a very good agreement with the results of Monte Carlo simulations.

cond-mat.stat-mech↗

arXiv1996

Apparent Rate Constant for Diffusion-Controlled Three molecular (catalytic) reaction

We present simple explicit estimates for the apparent reaction rate constant for three molecular reactions, which are important in catalysis. For small concentrations and $d> 1$, the apparent reaction rate constant depends only on the diffusion coefficients and sizes of the particles. For small concentrations and $d\le 1$, it is also time -- dependent. For large concentrations, it gains the dependence on concentrations.

cond-mat↗

arXiv1996

Direct Energy Transfer in Systems of Polymerized Acceptors

We study the direct incoherent energy transfer from an immobile excited donor molecule to acceptor molecules, which are all attached to polymer chains, randomly arranged in a viscous solvent. The decay forms are found explicitly, in terms of an optimal-fluctuation method, for arbitrary conformations of polymers.

cond-mat↗

arXiv1996

Spreading of molecularly thin wetting films on solid interfaces

In this paper we study kinetics of spreading of thin liquid films on solid interfaces. We present an overview of current experimental picture and discuss available theoretical approaches and their limitations. We report some new experimental results on spreading of molecularly thin liquid films and propose an analytically solvable microscopic model, which reproduces experimentally observed behaviors and provides a seemingly plausible explanation of the underlying physical processes.

cond-mat↗

arXiv1996

Motion of a driven tracer particle in a one-dimensional symmetric lattice gas

We study the dynamics of a tracer particle subject to a constant driving force $E$ in a one-dimensional lattice gas of hard-core particles whose transition rates are symmetric. We show that the mean displacement of the driven tracer grows in time, $t$, as $ \sqrt{αt}$, rather than the linear time dependence found for driven diffusion in the bath of non-interacting (ghost) particles. The prefactor $α$ is determined implicitly, as the solution of a transcendental equation, for an arbitrary magnitude of the driving force and an arbitrary concentration of the lattice gas particles. In limiting cases the prefactor is obtained explicitly. Analytical predictions are seen to be in a good agreement with the results of numerical simulations.

cond-mat↗

arXiv1996

Spreading of a Macroscopic Lattice Gas

We present a simple mechanical model for dynamic wetting phenomena. Metallic balls spread along a periodically corrugated surface simulating molecules of liquid advancing along a solid substrate. A vertical stack of balls mimics a liquid droplet. Stochastic motion of the balls, driven by mechanical vibration of the corrugated surface, induces diffusional motion. Simple theoretical estimates are introduced and agree with the results of the analog experiments, with numerical simulation, and with experimental data for microscopic spreading dynamics.

cond-mat↗

arXiv1995

Sample-size dependence of the ground-state energy in a one-dimensional localization problem

We study the sample-size dependence of the ground-state energy in a one-dimensional localization problem, based on a supersymmetric quantum mechanical Hamiltonian with random Gaussian potential. We determine, in the form of bounds, the precise form of this dependence and show that the disorder-average ground-state energy decreases with an increase of the size $R$ of the sample as a stretched-exponential function, $\exp( - R^{z})$, where the characteristic exponent $z$ depends merely on the nature of correlations in the random potential. In the particular case where the potential is distributed as a Gaussian white noise we prove that $z = 1/3$. We also predict the value of $z$ in the general case of Gaussian random potentials with correlations.

cond-mat↗