Exact results for the asymmetric simple exclusion process with a blockage

We present new results for the current as a function of transmission rate in the one-dimensional totally asymmetric simple exclusion process (TASEP) with a blockage that lowers the jump rate at one site from one tor<1. Exact finitevolume results serve to bound the allowed values for the current in the infinite system. This proves the existence of a nonequilibrium phase transition, corresponding to an immiscibility gap in the allowed values of the asymptotic densities which the infinite system can have in a stationary state. A series expansion inr, derived from the finite systems, is proven to be asymptotic for all sufficiently large systems. Padé approximants based on this series, which make specific assumptions about the nature of the singularity atr=1, match numerical data for the infinite system to 1 part in 10⁴.     

Subtleties in data analysis related to the size of critical region

We comment on the analysis of the critical behavior of a layered driven diffusive system recently done by Achahbar and Marro. We discuss why we believe their method of taking the thermodynamic limit and determining the order-parameter exponent leads to unreliable estimates.     

Formation and morphology of latex monolayers. Computer simulation studies

The results of computer simulations of monolayers created from monodisperse latex particles are presented and discussed. Layers are characterized by the normalized coverage,NC (the actual coverage of the surface related to its maximum possible coverage with particles), and by the average number of neighbors,ANN, calculated as the number of particles being in contact with a given one and averaged over all the particles on the surface. Variable parameters used in simulations include: the rate of particles deposition, the probability of lateral movements, the probability of desorption of particles adsorbed on the surface, the probability of covalent immobilization of adsorbed particles, and the on-sphere slip parameter, OSS (characterizing the scattering of a falling particle on the particles being already attached to the surface). Morphology of monolayers is qualitatively characterized by relations betweenANN andNC. It is shown that for all monolayers formed without adhesion (and without repulsion) between the particles adsorbed on the surface the dependence ofANN vs.NC is described by a characteristic master curve (regardless of the values of probabilities of desorption and lateral movements of particles). For the monolayers created including adhesive forces between the adsorbed particles the plots ofANN vs.NC lie above the master curve, while similar plots obtained for the layers made of particles showing various types of repulsive interactions are always placed below it. Thus, the dependencies ofANN vs.NC, derived from computer simulations, can be used for the determination of the character of the interparticle interactions in the real systems.     

Stochastic dominance with nonadditive probabilities

Choquet expected utility which uses capacities (i.e. nonadditive probability measures) in place of-additive probability measures has been introduced to decision making under uncertainty to cope with observed effects of ambiguity aversion like the Ellsberg paradox. In this paper we present necessary and sufficient conditions for stochastic dominance between capacities (i.e. the expected utility with respect to one capacity exceeds that with respect to the other one for a given class of utility functions). One wide class of conditions refers to probability inequalities on certain families of sets. To yield another general class of conditions we present sufficient conditions for the existence of a probability measureP with f dC= f dP for all increasing functionsf whenC is a given capacity. Examples includen-th degree stochastic dominance on the reals and many cases of so-called set dominance. Finally, applications to decision making are given including anticipated utility with unknown distortion function.     

Global optimization and stochastic differential equations

Let ⁿ be then-dimensional real Euclidean space,x=(x ₁,x ₂, ...,x _n)^{T n} , and letf: ⁿ R be a real-valued function. We consider the problem of finding the global minimizers off. A new method to compute numerically the global minimizers by following the paths of a system of stochastic differential equations is proposed. This method is motivated by quantum mechanics. Some numerical experience on a set of test problems is presented. The method compares favorably with other existing methods for global optimization.This research has been supported by the European Research Office of the US Army under Contract No. DAJA-37-81-C-0740.The third author gratefully acknowledges Prof. A. Rinnooy Kan for bringing to his attention Ref. 4.     

Atomistic Simulation Study of Calcium,Phosphate and Fluoride Ion Association to the Teleopeptide‐Tails of Collagen – Initial Steps to Biomineral Formation

The attachment of single ions to putative adsorption sites in the tails of collagen fibers is investigated by means of molecular dynamics simulations and discussed with respect to the very early steps of apatite/collagen biomineral formation. Our studies clearly demonstrate an increased flexibility of the tails of the triple‐helical collagen protein. Apart from the termini of the backbone, several side chains were also observed to be freely accessible to ion attachment from aqueous solution. The teleopeptide was systematically scanned for suitable adsorption sites for calcium, phosphate and fluoride ions. Association of these ions was then explored from potential of mean force calculations. The resulting energy profiles reveal a variety of favorable protein‐ion bonds and hint at the suitability of the collagen tails to promote apatite aggregation.     

Computer experiments on crystalline nylons: structural analysis of nylons with large aliphatic segments

A theoretical study based on force-field calculations has been performed to investigate the structural preferences of crystalline even nylons n with large and very large aliphatic segments. Atomistic energy calculations and Monte Carlo simulations were carried out considering the conventional and forms of nylons 10, 12, 18, 24, and 32. Results indicated that the form is the most favored for nylons 10, 12, 18, and 24. However, the structure was unstable for nylon 32, a polymer in which the density of hydrogen bonds is almost negligible. In this case, the arrangement is energetically more favored than the one.     

Statistical mechanics of a dynamical system based on Conway's game of Life

We study a discrete dynamical system whose evolution is governed by rules similar to those of Conway's game of Life but also include a stochastic element (parametrized by a temperature). Statistical properties that are examined are density as a function of temperature and entropy (suitably defined). A phase transition and a certain thermodynamic constant of the motion are observed.Lady Davis Visiting Scientist at the Technion 1974–75.     

Electrophoresis simulations using Chebyshev pseudo-spectral method on a moving mesh

We present the implementation and demonstration of the Chebyshev pseudo-spectral method coupled with an adaptive mesh method for performing fast and highly accurate electrophoresis simulations. The Chebyshev pseudo-spectral method offers higher numerical accuracy than all other finite difference methods and is applicable for simulating all electrophoresis techniques in channels with open or closed boundaries. To improve the computational efficiency, we use a novel moving mesh scheme that clusters the grid points in the regions with poor numerical resolution. We demonstrate the application of the Chebyshev pseudo-spectral method on a moving mesh for simulating nonlinear electrophoretic processes through examples of isotachophoresis (ITP), isoelectric focusing (IEF), and electromigration-dispersion in capillary zone electrophoresis (CZE) at current densities as high as 1000 A/m. We also show the efficacy of our moving mesh method over existing methods that cluster the grid points in the regions with large concentration gradients. We have integrated the adaptive Chebyshev pseudo-spectral method in the open-source SPYCE simulator and verified its implementation with other electrophoresis simulators.