Impact of oxygen transport properties on the kinetic modeling of polypropylene thermal oxidation. II. Effect of oxygen diffusivity

The kinetic model, established in a previous article (François‐Heude et al., J. Appl. Polym. Sci., in press) to predict the homogeneous oxidation in iPP films typically thinner than 100 µm, is now extended to simulate the oxidation profiles in thicker plates by coupling the oxygen diffusion and its consumption by the chemical reactions. In this perspective, oxygen transport properties (namely oxygen solubility, diffusivity, and permeability) are measured by permeametry on a reference iPP. These values are compared with an exhaustive compilation of literature data to evaluate their variability among the whole iPP family, which one has been reasonably ascribed to initial differences in polymer morphology, but also to evaluate their consistency, especially their temperature dependence between 20 and 140°C. Failing to simulate oxidation profiles, the kinetic model is then used as an inverse resolution method for estimating more satisfactory values of oxygen transport properties. It is thus evidenced that the crystallinity changes induced by thermal oxidation largely explains the dramatic decrease in oxygen penetration toward the sample core just after the induction period. A strategy aimed for introducing the relationship between the polymer crystalline morphology and oxygen transport properties into the kinetic model is given in the graphical abstract, although the effect of polymer polarity remains to be established prior to this implementation. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41562.     

Using short‐term resource scheduling for assessing effectiveness of CCS within electricity generation subsector

A new methodology for assessing the effectiveness of carbon capture and storage (CCS) that does explicitly consider the detailed operation of the target electricity system is proposed. The electricity system simulation consists of three phases, each one using a modified version of an economic dispatch problem that seeks to maximize the producers’ and consumers’ surplus while satisfying the technical constraints of the system. The economic dispatch is formulated as a dynamic mixed‐integer nonlinear programming problem and implemented in general algebraic modelling system (GAMS). The generating unit with CCS is designed and simulated using Aspen Plus®. In the first case study, the operation of the IEEE RTS ’96 (Institute of Electrical and Electronics Engineers One‐Area Reliability Test System—1996) is simulated with greenhouse gas (GHG) regulation implemented in the form of CO₂ permits that generators need to acquire for every unit of CO₂ that it is emitted. In the second case study, CCS is added at one of the buses and the operation of the modified IEEE RTS ’96 is again simulated with and without GHG regulation. The results suggest that the detailed operation of the target electricity system should be considered in future assessments of CCS and a general procedure for undertaking this for any GHG mitigation option is proposed. Future work will use the novel methodology for assessing the effectiveness of generating units with flexible CO₂ capture. © 2015 American Institute of Chemical Engineers AIChE J, 61: 4210–4234, 2015     

Linked multicontinuum and crack tensor approach for modeling of coupled geomechanics, fluid flow and transport in fractured rock

In this paper, we present a linked multicontinuum and crack tensor approach for modeling of coupled geomechanics, fluid flow, and solute transport in fractured rock. We used the crack tensor approach to calculate effective block-scale properties, including anisotropic permeability and elastic tensors, as well as multicontinuum properties relevant to fracture-matrix interactions and matrix diffusion. In the modeling, we considered stress dependent properties, through stress-induced changes in fracture apertures, to update permeability and elastic tensors. We evaluated the effectiveness and accuracy of our multicon-tinuum approach by comparing our modeling results with that of three independent discrete fracture network (DFN) models. In two of the three alternative DFN models, solute transport was simulated by particle tracking, an approach very different from the standard solute transport used in our multicon-tinuum modeling. We compared the results for flow and solute transport through a 20 m × 20 m model domain of fractured rock, including detailed comparison of total flow rate, its distribution, and solute breakthrough curves. In our modeling, we divided the 20 m × 20 m model domain into regular blocks, or continuum elements. We selected a model discretization of 40 × 40 elements (having a side length of 0.5 m) that resulted in a fluid-flow rate equivalent to that of the DFN models. Our simulation results were in reasonably good agreement with the alternative DFN models, for both advective dominated transport (under high hydraulic gradient) and matrix-diffusion retarded transport (under low hydraulic gradient). However, we found pronounced numerical dispersion when using larger grid blocks, a problem that could be remediated by the use of a finer numerical grid resolution, while maintaining a larger grid for evaluation of equivalent properties, i.e. a property grid overlapping the numerical grid. Finally, we encountered some difficulties in using our approach when element sizes were so small that only one or a few fractures intersect an element-this is an area of possible improvement that will be pursued in future research.     

Photoreduction of Shewanella oneidensis Extracellular Cytochromes by Organic Chromophores and Dye‐Sensitized TiO2

The transfer of photoenergized electrons from extracellular photosensitizers across a bacterial cell envelope to drive intracellular chemical transformations represents an attractive way to harness nature's catalytic machinery for solar‐assisted chemical synthesis. In Shewanella oneidensis MR‐1 (MR‐1), trans‐outer‐membrane electron transfer is performed by the extracellular cytochromes MtrC and OmcA acting together with the outer‐membrane‐spanning porin ? cytochrome complex (MtrAB). Here we demonstrate photoreduction of solutions of MtrC, OmcA, and the MtrCAB complex by soluble photosensitizers: namely, eosin Y, fluorescein, proflavine, flavin, and adenine dinucleotide, as well as by riboflavin and flavin mononucleotide, two compounds secreted by MR‐1. We show photoreduction of MtrC and OmcA adsorbed on Ru^II‐dye‐sensitized TiO₂ nanoparticles and that these protein‐coated particles perform photocatalytic reduction of solutions of MtrC, OmcA, and MtrCAB. These findings provide a framework for informed development of strategies for using the outer‐membrane‐associated cytochromes of MR‐1 for solar‐driven microbial synthesis in natural and engineered bacteria.     

An efficient approach for traffic load modelling of long span bridges

Traffic micro-simulation is the newly developed approach for loading calculation of long span bridges. The approach is quite precise, but computationally expensive to consider the full extent of traffic loading scenarios during a bridge lifetime. To address this shortfall, an efficient multi-scale traffic modelling approach is proposed. The proposed approach uses micro- and macro-simulation with different load model varieties (LMVs), or fidelities (levels of detail) of traffic loading in different bridge regions, to achieve optimal computation efficiency while maintaining the precision of loading calculation. Metrics of influence line (IL) characteristics, such as degree of nonlinearity, are proposed to evaluate the appropriateness of the choice of LMV, and standards of the metrics are also investigated to quantify the implementation of LMVs on bridge IL regions in the multi-scale modelling. Finally, two typical ILs are used along with random traffic modelling to study the feasibility of the proposed approach. It is shown that the multi-scale modelling approach proposed here achieves high computational efficiency and accuracy, which is significant for the massive traffic load simulation for lifetime bridge load effect analysis.     

奔福玛吉尔酒庄 澳大利亚 阿德莱德

<正>奔富玛吉尔酒庄是奔富品牌以及澳大利亚最著名的红酒Grange的原产地,已被升级定位为南澳国际知名的旅游胜地。这一项目是对这个历史悠久的著名酒庄进行全面改造和提升,范围包括5公顷的优质西拉子葡萄树和酒庄上现存的历史建筑群和餐厅。新展厅与品酒间、先进的会议设施、教育场所、咖啡厅、红酒选购区、个人酒窖和为VIP地下酒库、美术馆和展馆区都为来访者带来一种独特的综合体验。     

REVLD: A coarse-grained model for polymers

A new model for polymers is presented. REVLD (Rigid, Excluded Volume, Langevin Dynamics) is similar to the coarse-grained, bead spring model for linear chains except that the inter-bead distance is rigidly constrained instead of using an inter-bead potential to encapsulate the connectivity. Static and dynamic results support that REVLD accurately reproduces the single-chain behavior of real polymers known from experiment, theory, and published data from existing models. Additionally, a time step can be used that is at least comparable to simulations using a FENE potential without introducing any computational overhead for accessing longer time scale modes. REVLD, and more simply the idea of using constraints in Cartesian coordinates for large simulations, was made computationally viable through the recent development of the algorithm MILC SHAKE. We expect it to improve established techniques and aid in the development of new models of import to large scale simulations that were not practicable before.