Characterization of local dynamics and mobilities in polymer melts - a simulation study

The local dynamical features of a PEO melt studied by MD simulations are compared to two model chain systems, namely the well-known Rouse model as well as the semiflexible chain model (SFCM) that additionally incorporates chain stiffness. Apart from the analysis of rather general quantities such as the mean square displacement (MSD), we present a new statistical method to extract the local bead mobility from the simulation data on the basis of the Langevin equation, thus providing a complementary approach to the classical Rouse-mode analysis. This allows us to check the validity of the Langevin equation and, as a consequence, the Rouse model. Moreover, the new method has a broad range of applications for the analysis of the dynamics of more complex polymeric systems like comb-branched polymers or polymer blends.Comment: 6 pages, 5 figure

Vapour-driven solutal Marangoni flow transition across the vapour–liquid equilibrium at the droplet contact line

Vapour-driven solutal Marangoni effects have been studied extensively due to their potential applications, including mixing, coating, and droplet transport. Recently, the absorption of highly volatile organic liquid molecules into water droplets, which drives Marangoni effects, has gained significant attention due to its intricate and dynamic physical behaviours. To date, steady-state scenarios have been considered mainly by assuming the rapid establishment of vapour-liquid equilibrium. However, recent studies show that the Marangoni flow arises even under uniform vapour concentration, and requires a considerable time to develop fully. It indicates that the vapour-liquid equilibrium takes longer to establish than was previously assumed, despite earlier studies reporting that vapour molecules instantly adsorb on the interface, highlighting the importance of observing transient flow patterns. Here, we experimentally and numerically investigate time-dependent flow structures throughout the entire lifetime of a droplet in ethanol vapour environments. Under two distinct vapour boundary conditions of uniform and localised vapour distributions, a significant flow structure change consistently occurs within the droplet. The time-varying ethanol vapour mass flux from numerical simulation reveals that the flow transition is caused by the high vapour absorption flux at the droplet contact line, due to the geometric singularity there. Based on the detailed analysis of the surface tension gradient along the droplet interface, we identify that the flow transition occurs before and after the vapour-liquid equilibrium is achieved at the droplet contact line, which induces the flow direction change near the contact line

Proton-proton scattering above 3 GeV/c

A large set of data on proton-proton differential cross sections, analyzing powers and the double polarization parameter A_NN is analyzed employing the Regge formalism. We find that the data available at proton beam momenta from 3 GeV/c to 50 GeV/c exhibit features that are very well in line with the general characteristics of Regge phenomenology and can be described with a model that includes the rho, omega, f_2, and a_2 trajectories and single Pomeron exchange. Additional data, specifically for spin-dependent observables at forward angles, would be very helpful for testing and refining our Regge model.Comment: 16 pages, 19 figures; revised version accepted for publication in EPJ

Evaporating sessile droplets: solutal Marangoni effects overwhelm thermal Marangoni flow

When an evaporating water droplet is deposited on a thermally conductive substrate, the minimum temperature will be at the apex due to evaporative cooling. Consequently, density and surface tension gradients emerge within the droplet and at the droplet–gas interface, giving rise to competing flows from, respectively, the apex towards the contact line (thermal-buoyancy-driven flow) and the other way around (thermal Marangoni flow). In small droplets with diameter below the capillary length, the thermal Marangoni effects are expected to dominate over thermal buoyancy (‘thermal Rayleigh’) effects. However, contrary to these theoretical predictions, our experiments show mostly a dominant circulation from the apex towards the contact line, indicating a prevailing of thermal Rayleigh convection. Furthermore, our experiments often show an unexpected asymmetric flow that persisted for several minutes. We hypothesise that a tiny amount of contaminants, commonly encountered in experiments with water/air interfaces, act as surfactants and counteract the thermal surface tension gradients at the interface and thereby promote the dominance of Rayleigh convection. Our finite element numerical simulations demonstrate that under our specified experimental conditions, a mere 0.5 % reduction in the static surface tension caused by surfactants leads to a reversal in the flow direction, compared to the theoretical prediction without contaminants. Additionally, we investigate the linear stability of the axisymmetric solutions, revealing that the presence of surfactants also affects the axial symmetry of the flow

Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes

Understanding the mechanisms of lithium-ion transport in polymers is crucial for the design of polymer electrolytes. We combine modular synthesis, electrochemical characterization, and molecular simulation to investigate lithium-ion transport in a new family of polyester-based polymers and in poly(ethylene oxide) (PEO). Theoretical predictions of glass-transition temperatures and ionic conductivities in the polymers agree well with experimental measurements. Interestingly, both the experiments and simulations indicate that the ionic conductivity of PEO, relative to the polyesters, is far higher than would be expected from its relative glass-transition temperature. The simulations reveal that diffusion of the lithium cations in the polyesters proceeds via a different mechanism than in PEO, and analysis of the distribution of available cation solvation sites in the various polymers provides a novel and intuitive way to explain the experimentally observed ionic conductivities. This work provides a platform for the evaluation and prediction of ionic conductivities in polymer electrolyte materials

Modeling of negative Poisson’s ratio (auxetic) crystalline cellulose Iβ

Energy minimizations for unstretched and stretched cellulose models using an all-atom empirical force field (Molecular Mechanics) have been performed to investigate the mechanism for auxetic (negative Poisson’s ratio) response in crystalline cellulose Iβ from kraft cooked Norway spruce. An initial investigation to identify an appropriate force field led to a study of the structure and elastic constants from models employing the CVFF force field. Negative values of on-axis Poisson’s ratios nu31 and nu13 in the x1-x3 plane containing the chain direction (x3) were realized in energy minimizations employing a stress perpendicular to the hydrogen-bonded cellobiose sheets to simulate swelling in this direction due to the kraft cooking process. Energy minimizations of structural evolution due to stretching along the x3 chain direction of the ‘swollen’ (kraft cooked) model identified chain rotation about the chain axis combined with inextensible secondary bonds as the most likely mechanism for auxetic response

Experimental results on neutrino oscillations

The phenomenon of neutrino oscillation has been firmly established: neutrinos change their flavor in their path from their source to observers. This paper is dedicated to the description of experimental results in the oscillation field, of their present understanding and of possible future developments in experimental neutrino oscillation physics.Comment: Long review (98 pages, 50 figures

Physics with charm particles produced in neutrino interactions. A historical recollection

Results obtained in neutrino unteractions on charm particles are presented