Charge regulation and ionic screening of patchy surfaces

The properties of surfaces with charge-regulated patches are studied using non-linear Poisson-Boltzmann theory. Using a mode expansion to solve the non-linear problem efficiently, we reveal the charging behaviour of Debye-length sized patches. We find that patches charge up to higher charge densities if their size is relatively small and if the patches are well separated. The numerical results are used to construct a basic analytical model which predicts the average surface charge density on surfaces with patchy chargeable groups.Comment: 9 figure

Nonextensive diffusion as nonlinear response

The porous media equation has been proposed as a phenomenological ``non-extensive'' generalization of classical diffusion. Here, we show that a very similar equation can be derived, in a systematic manner, for a classical fluid by assuming nonlinear response, i.e. that the diffusive flux depends on gradients of a power of the concentration. The present equation distinguishes from the porous media equation in that it describes \emph{% generalized classical} diffusion, i.e. with $r/\sqrt Dt$ scaling, but with a generalized Einstein relation, and with power-law probability distributions typical of nonextensive statistical mechanics

Lattice gas with ``interaction potential''

We present an extension of a simple automaton model to incorporate non-local interactions extending over a spatial range in lattice gases. {}From the viewpoint of Statistical Mechanics, the lattice gas with interaction range may serve as a prototype for non-ideal gas behavior. {}From the density fluctuations correlation function, we obtain a quantity which is identified as a potential of mean force. Equilibrium and transport properties are computed theoretically and by numerical simulations to establish the validity of the model at macroscopic scale.Comment: 12 pages LaTeX, figures available on demand ([email protected]

Questioning the validity of non-extensive thermodynamics for classical Hamiltonian systems

We examine the non-extensive approach to the statistical mechanics of Hamiltonian systems with $H=T+V$ where $T$ is the classical kinetic energy. Our analysis starts from the basics of the formalism by applying the standard variational method for maximizing the entropy subject to the average energy and normalization constraints. The analytical results show (i) that the non-extensive thermodynamics formalism should be called into question to explain experimental results described by extended exponential distributions exhibiting long tails, i.e. $q$-exponentials with $q>1$, and (ii) that in the thermodynamic limit the theory is only consistent in the range $0\leq q\leq1$ where the distribution has finite support, thus implying that configurations with e.g. energy above some limit have zero probability, which is at variance with the physics of systems in contact with a heat reservoir. We also discuss the ($q$-dependent) thermodynamic temperature and the generalized specific heat.Comment: To appear in EuroPhysics Letter

Is the Tsallis entropy stable?

The question of whether the Tsallis entropy is Lesche-stable is revisited. It is argued that when physical averages are computed with the escort probabilities, the correct application of the concept of Lesche-stability requires use of the escort probabilities. As a consequence, as shown here, the Tsallis entropy is unstable but the thermodynamic averages are stable. We further show that Lesche stability as well as thermodynamic stability can be obtained if the homogeneous entropy is used as the basis of the formulation of non-extensive thermodynamics. In this approach, the escort distribution arises naturally as a secondary structure.Comment: 6 page

Observations on a viscoseal in a transparent housing - The prevention of leakage and breakdown

Leakage and breakdown prevention in transparently housed viscoshaft seal with visual observatio

A generalized Chudley-Elliott vibration-jump model in activated atom surface diffusion

Here the authors provide a generalized Chudley-Elliott expression for activated atom surface diffusion which takes into account the coupling between both low-frequency vibrational motion (namely, the frustrated translational modes) and diffusion. This expression is derived within the Gaussian approximation framework for the intermediate scattering function at low coverage. Moreover, inelastic contributions (arising from creation and annihilation processes) to the full width at half maximum of the quasi-elastic peak are also obtained.Comment: (5 pages, 2 figures; revised version

A repulsive reference potential reproducing the dynamics of a liquid with attractions

A well-known result of liquid state theory is that the structure of dense fluids is mainly determined by repulsive forces. The WCA potential, which cuts intermolecular potentials at their minima, is therefore often used as a reference. However, this reference gives quite wrong results for the viscous dynamics of the Kob-Andersen binary Lennard-Jones liquid [Berthier and Tarjus, Phys. Rev. Lett. 103, 170601 (2009)]. We show that repulsive inverse-power law potentials provide a useful reference for this liquid by reproducing its structure, dynamics, and isochoric heat capacity

Thermodiffusion in model nanofluids by molecular dynamics simulations

In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute particle. This scheme is shown to provide consistent results for simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic nanoparticles + Lennard-Jones fluid) where it appears that thermodiffusion amplitude, as well as thermal conductivity, decrease with nanoparticles concentration. Then, in nanofluids in the liquid state, by changing the nature of the nanoparticle (size, mass and internal stiffness) and of the solvent (quality and viscosity) various trends are exhibited. In all cases the single particle thermodiffusion is positive, i.e. the nanoparticle tends to migrate toward the cold area. The single particle thermal diffusion 2 coefficient is shown to be independent of the size of the nanoparticle (diameter of 0.8 to 4 nm), whereas it increases with the quality of the solvent and is inversely proportional to the viscosity of the fluid. In addition, this coefficient is shown to be independent of the mass of the nanoparticle and to increase with the stiffness of the nanoparticle internal bonds. Besides, for these configurations, the mass diffusion coefficient behavior appears to be consistent with a Stokes-Einstein like law

Exact dynamic properties of molecular motors

Molecular motors play important roles within a biological cell, performing functions such as intracellular transport and gene transcription. Recent experimental work suggests that there are many plausible biochemical mechanisms that molecules such as myosin-V could use to achieve motion. To account for the abundance of possible discrete-stochastic frameworks that can arise when modeling molecular motor walks, a generalized and straightforward graphical method for calculating their dynamic properties is presented. It allows the calculation of the velocity, dispersion, and randomness ratio for any proposed system through analysis of its structure. This article extends work of King and Altman ["A schematic method of deriving the rate laws of enzyme-catalyzed reactions," J. Phys. Chem. 60, 1375-1378 (1956)] on networks of enzymatic reactions by calculating additional dynamic properties for spatially hopping systems. Results for n-state systems are presented: single chain, parallel pathway, divided pathway, and divided pathway with a chain. A novel technique for combining multiple system architectures coupled at a reference state is also demonstrated. Four-state examples illustrate the effectiveness and simplicity of these methods