Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations

A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or entanglements) from a polymer melt onto a solid substrate. This approach is tested on a polyethylene/graphite system, where the whole methodology is parametrized by atomistically detailed molecular simulations. For short-chain melts, which can still be addressed by molecular dynamics simulations with reasonable computational resources, the self-consistent field approach gives predictions of the adsorption and desorption rate constants which are gratifyingly close to molecular dynamics estimates.Comment: 18 pages, 10 figure

Equation of State Based Slip Spring Model for Entangled Polymer Dynamics

A mesoscopic, mixed particle- and field-based Brownian dynamics methodology for the simulation of entangled polymer melts has been developed. Polymeric beads consist of several Kuhn segments, and their motion is dictated by the Helmholtz energy of the sample, which is a sum of the entropic elasticity of chain strands between beads, slip springs, and nonbonded interactions. The entanglement effect is introduced by the slip springs, which are springs connecting either nonsuccessive beads on the same chain or beads on different polymer chains. The terminal positions of slip springs are altered during the simulation through a kinetic Monte Carlo hopping scheme, with rate-controlled creation/destruction processes for the slip springs at chain ends. The rate constants are consistent with the free energy function employed and satisfy microscopic reversibility at equilibrium. The free energy of nonbonded interactions is derived from an appropriate equation of state, and it is computed as a functional of the local density by passing an orthogonal grid through the simulation box; accounting for it is necessary for reproducing the correct compressibility of the polymeric material. Parameters invoked by the mesoscopic model are derived from experimental volumetric and viscosity data or from atomistic molecular dynamics simulations, establishing a "bottom-up" predictive framework for conducting slip spring simulations of polymeric systems of specific chemistry. The mesoscopic simulation methodology is implemented for the case of cis-1,4-polyisoprene, whose structure, dynamics, thermodynamics, and linear rheology in the melt state are quantitatively predicted and validated without a posteriori fitting the results to experimental measurements.Comment: 80 pages, 17 figure

Unsteady wind loads for TMT: Replacing parametric models with CFD

Unsteady wind loads due to turbulence inside the telescope enclosure result in image jitter and higher-order image degradation due to M1 segment motion. Advances in computational fluid dynamics (CFD) allow unsteady simulations of the flow around realistic telescope geometry, in order to compute the unsteady forces due to wind turbulence. These simulations can then be used to understand the characteristics of the wind loads. Previous estimates used a parametric model based on a number of assumptions about the wind characteristics, such as a von Karman spectrum and frozen-flow turbulence across M1, and relied on CFD only to estimate parameters such as mean wind speed and turbulent kinetic energy. Using the CFD-computed forces avoids the need for assumptions regarding the flow. We discuss here both the loads on the telescope that lead to image jitter, and the spatially-varying force distribution across the primary mirror, using simulations with the Thirty Meter Telescope (TMT) geometry. The amplitude, temporal spectrum, and spatial distribution of wind disturbances are all estimated; these are then used to compute the resulting image motion and degradation. There are several key differences relative to our earlier parametric model. First, the TMT enclosure provides sufficient wind reduction at the top end (near M2) to render the larger cross-sectional structural areas further inside the enclosure (including M1) significant in determining the overall image jitter. Second, the temporal spectrum is not von Karman as the turbulence is not fully developed; this applies both in predicting image jitter and M1 segment motion. And third, for loads on M1, the spatial characteristics are not consistent with propagating a frozen-flow turbulence screen across the mirror: Frozen flow would result in a relationship between temporal frequency content and spatial frequency content that does not hold in the CFD predictions. Incorporating the new estimates of wind load characteristics into TMT response predictions leads to revised estimates of the response of TMT to wind turbulence, and validates the aerodynamic design of the enclosure

Wind loads on ground-based telescopes

One of the factors that can influence the performance of large optical telescopes is the vibration of the telescope structure due to unsteady wind inside the telescope enclosure. Estimating the resulting degradation in image quality has been difficult because of the relatively poor understanding of the flow characteristics. Significant progress has recently been made, informed by measurements in existing observatories, wind-tunnel tests, and computational fluid dynamic analyses. We combine the information from these sources to summarize the relevant wind characteristics and enable a model of the dynamic wind loads on a telescope structure within an enclosure. The amplitude, temporal spectrum, and spatial distribution of wind disturbances are defined as a function of relevant design parameters, providing a significant improvement in our understanding of an important design issue

The effect of railway local irregularities on ground vibration

The environmental effects of ground-borne vibrations generated due to localised railway defects is a growing concern in urban areas. Frequency domain modelling approaches are well suited for predicting vibration levels on standard railway lines due to track periodicity. However, when considering individual, non-periodic, localised defects (e.g. a rail joint), frequency domain modelling becomes challenging. Therefore in this study, a previously validated, time domain, three-dimensional ground vibration prediction model is modified to analyse such defects. A range of different local (discontinuous) rail and wheel irregularity are mathematically modelled, including: rail joints, switches, crossings and wheel flats. Each is investigated using a sensitivity analysis, where defect size and vehicle speed is varied. To quantify the effect on railroad ground-borne vibration levels, a variety of exposure–response relationships are analysed, including: peak particle velocity, maximum weighted time-averaged velocity and weighted decibel velocity. It is shown that local irregularities cause a significant increase in vibration in comparison to a smooth track, and that the vibrations can propagate to greater distances from the line. Furthermore, the results show that step-down joints generate the highest levels of vibration, whereas wheel flats generate much lower levels. It is also found that defect size influences vibration levels, and larger defects cause greater vibration. Lastly, it is shown that for different defect types, train speed effects are complex, and may cause either an increase or decrease in vibration levels

Modelling the Environmental Effects of Railway Vibrations from Different Types of Rolling Stock: A Numerical Study

This paper analyses the influence of rolling stock dynamics on ground-borne vibration levels. Four vehicle types (Thalys, German ICE, Eurostar, and Belgian freight trains) are investigated using a multibody approach. First, a numerical model is constructed using a flexible track on which the vehicles traverse at constant speed. A two-step approach is used to simulate ground wave propagation which is analysed at various distances from the track. This approach offers a new insight because the train and track are fully coupled. Therefore rail unevenness or other irregularity on the rail/wheel surface can be accurately modelled. Vehicle speed is analysed and the frequency spectrums of track and soil responses are also assessed to investigate different excitation mechanisms, such as carriage periodicities. To efficiently quantify train effects, a new (normalised) metric, defined as the ratio between the peak particle velocity and the nominal axle load, is introduced for a comparison of dynamic excitation. It is concluded that rolling stock dynamics have a significant influence on the free field vibrations at low frequencies, whereas high frequencies are dominated by the presence of track unevenness