Density profile evolution and nonequilibrium effects in partial and full spreading measurements of surface diffusion

We study the nature of nonequilibrium effects in the collective diffusion coefficient DC(θ) vs the coverage θ as extracted from Boltzmann–Matano analysis of spreading coverage profiles. We focus on the temporal behavior of the profiles and study how the corresponding nonequilibrium effects in DC(θ) depend on the initial density gradient and the initial state from which the spreading starts. To this end, we carry out extensive Monte Carlo simulations for a lattice-gas model of the O/W(110) system. Studies of submonolayer spreading from an initially ordered p(2×1) phase at θ=12 reveal that the spreading and diffusion rates in directions parallel and perpendicular to rows of oxygen atoms are significantly different within the ordered phase. Aside from this effect, we find that the degree of ordering in the initial phase has a relatively small impact on the overall behavior of DC(θ). Also, although we find that nonequilibrium effects are clearly present in submonolayer spreading profiles, DC(θ) determined from such data approaches its asymptotic equilibrium behavior much more rapidly than in the case of full spreading. Nevertheless, in both cases there are noticeable deviations from equilibrium results that persist even at very long times and are strongest in ordered phases and in the vicinity of phase boundaries. These conclusions are confirmed by complementary studies of the temporal behavior of the order parameter φ(θ). Finally, we use DC(θ) and φ(θ) to determine the locations of phase boundaries and find such data to be clearly time dependent during full spreading. We conclude that nonequilibrium effects seem to be an inherent feature in profile evolution studies of surface diffusion in all cases where ordering plays a prominent role. This warrants particular care to be taken with profile spreading experiments.Peer reviewe

Effects of quenched impurities on surface diffusion, spreading, and ordering of O/W(110)

We study how quenched impurities affect the surfacediffusion and ordering of strongly interactingadsorbate atoms on surfaces. To this end, we carry out Monte Carlo simulations for a lattice-gas model of O/W(110), including small concentrations of immobile impurities which block their adsorption sites. We examine the behavior of the diffusion coefficients and order parameters as a function of coverage corresponding to various ordered phases at low temperatures. The effects of impurities are examined under both equilibrium and nonequilibrium conditions, and the results are compared to recent studies on a completely clean surface. We find that even minute impurity concentrations affect the diffusion behavior considerably in equilibrium. The effects are strongest in ordered phases and close to phase boundaries, where quenched impurities lead to a reduction of order, which in turn leads to significant changes in the collective diffusion and phase behavior. As the impurity concentration is increased to a level of a few percent of the total surface area, the reduction in order becomes particularly prominent at high coverages. Further studies under nonequilibrium conditions reveal that nonequilibrium effects are strong in the absence of impurities, while for surfaces covered by impurities the nonequilibrium effects are relatively weaker.Peer reviewe

Viral and Bacterial Pathogens in Bovine Respiratory Disease in Finland

Pathogens causing bovine respiratory tract disease in Finland were investigated. Eighteen cattle herds with bovine respiratory disease were included. Five diseased calves from each farm were chosen for closer examination and tracheobronchial lavage. Blood samples were taken from the calves at the time of the investigation and from 86 calves 3–4 weeks later. In addition, 6–10 blood samples from animals of different ages were collected from each herd, resulting in 169 samples. Serum samples were tested for antibodies to bovine parainfluenza virus-3 (PIV-3), bovine respiratory syncytial virus (BRSV), bovine coronavirus (BCV), bovine adenovirus-3 (BAV-3) and bovine adenovirus-7 (BAV-7). About one third of the samples were also tested for antibodies to bovine virus diarrhoea virus (BVDV) with negative results. Bacteria were cultured from lavage fluid and in vitro susceptibility to selected antimicrobials was tested. According to serological findings, PIV-3, BAV-7, BAV-3, BCV and BRSV are common pathogens in Finnish cattle with respiratory problems. A titre rise especially for BAV-7 and BAV-3, the dual growth of Mycoplasma dispar and Pasteurella multocida, were typical findings in diseased calves. Pasteurella sp. strains showed no resistance to tested antimicrobials. Mycoplasma bovis and Mannheimia haemolytica were not found

Efficient numerical integrators for stochastic models

The efficient simulation of models defined in terms of stochastic differential equations (SDEs) depends critically on an efficient integration scheme. In this article, we investigate under which conditions the integration schemes for general SDEs can be derived using the Trotter expansion. It follows that, in the stochastic case, some care is required in splitting the stochastic generator. We test the Trotter integrators on an energy-conserving Brownian model and derive a new numerical scheme for dissipative particle dynamics. We find that the stochastic Trotter scheme provides a mathematically correct and easy-to-use method which should find wide applicability.Comment: v

How would you integrate the equations of motion in dissipative particle dynamics simulations?

In this work we assess the quality and performance of several novel dissipative particle dynamics integration schemes that have not previously been tested independently. Based on a thorough comparison we identify the respective methods of Lowe and Shardlow as particularly promising candidates for future studies of large-scale properties of soft matter systems

Academic careers and the valuation of academics. A discursive perspective on status categories and academic salaries in France as compared to the U.S., Germany and Great Britain

Academic careers are social processes which involve many members of large populations over long periods of time. This paper outlines a discursive perspective which looks into how academics are categorized in academic systems. From a discursive view, academic careers are organized by categories which can define who academics are (subjectivation) and what they are worth (valuation). The question of this paper is what institutional categorizations such as status and salaries can tell us about academic subject positions and their valuation. By comparing formal status systems and salary scales in France with those in the U.S., Great Britain and Germany, this paper reveals the constraints of institutional categorization systems on academic careers. Special attention is given to the French system of status categories which is relatively homogeneous and restricts the competitive valuation of academics between institutions. The comparison shows that academic systems such as the U.S. which are characterized by a high level of heterogeneity typically present more negotiation opportunities for the valuation of academics. From a discursive perspective, institutional categories, therefore, can reflect the ways in which academics are valuated in the inter-institutional job market, by national bureaucracies or in professional oligarchies

Homogeneous Bubble Nucleation driven by local hot spots: a Molecular Dynamics Study

We report a Molecular Dynamics study of homogenous bubble nucleation in a Lennard-Jones fluid. The rate of bubble nucleation is estimated using forward-flux sampling (FFS). We find that cavitation starts with compact bubbles rather than with ramified structures as had been suggested by Shen and Debenedetti (J. Chem. Phys. 111:3581, 1999). Our estimate of the bubble-nucleation rate is higher than predicted on the basis of Classical Nucleation Theory (CNT). Our simulations show that local temperature fluctuations correlate strongly with subsequent bubble formation - this mechanism is not taken into account in CNT

Lattice Boltzmann simulations of soft matter systems

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview over the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have developed, which couples a system of particles to a lattice Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice Boltzmann model is derived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best described in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.Comment: Review article, submitted to Advances in Polymer Science. 16 figures, 76 page