Effects of Particle Interaction and Size Variation on Damage Evolution in Filled Elastomers

A micromechanical analysis of damage evolution (interfacial debonding) in particle-filled elastomers addresses the effect of the interactions between particles and of variation in filler size. The composite is treated as an assembly of two constituents in a finite-element model. It is shown that the interaction between particles controls the damage evolution: (1) For high volume fraction, a relatively small change in particle size has a surprisingly large effect on the local material response; (2) for large differences in particle sizes (e.g., bimodal distribution), damage occurs at interfaces between large particles and matrix, with limited damage occurring at small particles. While these effects of particle interaction and size variation are smoothed out in a large ensemble of particles, it is foreseeable that they are an important factor in a failure process such as macroscopic crack propagation, which spans scales considerably larger than the maximum particle size. Specifically, one thus expects that in the vicinity of a macroscopic crack the large particles become sites for small cracks which coalesce into larger ones and join up with the macro crack, while small particles operate primarily so as to locally stiffen the matrix without incurring significant damage in their vicinity.     

Influence of Strain Rate,Temperature, Plastic Strain,and Microstructure on the Strain Rate Sensitivity of Automotive Sheet Steels

This work identifies the influence of strain rate, temperature, plastic strain, and microstructure on the strain rate sensitivity of automotive sheet steel grades in crash conditions. The strain rate sensitivity m has been determined by means of dynamic tensile tests in the strain rate range 10^?3–200 s^?1 and in the temperature range 233–373 K. The dynamic flow curves have been tested by means of servohydraulic tensile testing. The strain rate sensitivity decreases with increasing plastic strain due to a gradual exhausting of work hardening potential combined with adiabatic softening effects. The strain rate sensitivity is improved with decreasing temperature and increasing strain rate, according to the thermally activated deformation mechanism. The m‐value is reduced with increasing strength level, this decrease being most pronounced for steels with a yield strength below 400 MPa. Solid solution alloying with manganese, silicon, and especially phosphorous elements lowers the strain rate sensitivity significantly. Second phase hardening with bainite and martensite as the second constituent in a ferritic matrix reduces the strain rate sensitivity of automotive sheet steels. A statistical modeling is proposed to correlate the m‐value with the corresponding quasistatic tensile flow stress.     

Heat in History The Power Industry's View of Past,Present, and Future Two-Phase Flow Testing

Since 1974, Siemens' Power Generation Group (KWU) has been operating a high-pressure two-phase flow test loop-called the Benson test rig-which offers a range of operating conditions that is unique in the world (1 to 330 bar, 20 to 600°C, and 0 to 2 MW electric heating power). The 25th anniversary of the first tests performed at this test rig presents a good occasion not only for reviewing the past, but also for contemplating the future of two-phase flow experiments. The past was characterized by integral and separate effect tests for power generation using nuclear, fossil, and renewable energy sources as well as for process industries. This article will present examples demonstrating the flexible and broad range of applications for the Benson test rig. The results of the tests have been used to develop algorithms for implementation in computer programs and also for validating such programs. Usually these computer programs-so-called analysis tools-are used for analyzing systems or components. From an analyst's point of view, two-phase flow experiments serve either to verify global flow conditions or to supply inputs such as boundary conditions and material laws and/or initial conditions for the analysis tools. An advanced way of making sure that all available knowledge can be input into the analysis tools is to collect and store it in a program system from which it can be called up, whenever required, according to the task in hand. Siemens' KWU Group has started developing such a system. Apart from integral tests conducted for new power plants, future two-phase flow experiments will probably focus on expanding this program system's database.     

Modelling Interactions Between Lot-Scale Decentralised Water Infrastructure and Urban Form – a Case Study on Infiltration Systems

Modelling the design and implementation of urban water infrastructure (particularly decentralised systems) for strategic planning and policymaking requires detailed information of the spatial environment and quantitative knowledge of social preferences. Currently available models, however, mostly use land use, population and impervious cover data without much regard for detailed urban form or society. This study develops an algorithm for determining urban form from minimal spatial data input by incorporating local planning regulations. The interaction between urban form and implementation of lot-scale infiltration systems under different social, biophysical and climate constraints is then investigated, firstly by looking at how this varies in different residential land uses and subsequently in a case study of a typical Melbourne residential subdivision of mixed land uses. Feasibility of infiltration and its downstream impact (runoff volume, frequency and pollution) were assessed for a range of social preferences (quantified as allowable garden space) and climate scenarios (30 % increase/decrease in rainfall and evapotranspiration). Performance indicators were determined through long-term simulation with the MUSIC software. Results show how different biophysical, planning, social and climate conditions affect infiltration feasibility as well as system performance. High infiltrating soils, for example, allow smaller, well-performing and socially less-imposing systems. Low infiltrating soils lead to larger system sizes, occupy much of the allotment’s garden space, but nevertheless provide the benefit of runoff frequency reduction. Overall, climate impact was not significant except for areas with poorly infiltrating soils. Joint consideration of social, planning, climate and water management aspects potentially allows more efficient policymaking, as an array of system configurations can be tested against different multi-faceted scenarios. Such models can help facilitate better participatory planning and policymaking.     

Key features of flexure hinges used as rotational joints

This article is supposed to serve as a guide for the design of flexure hinges that act as rotational joints. Firstly, flexure hinges with concentrated and distributed compliance are reviewed. They can be modeled by linear beam theories or by the theory of Elastica, respectively. Secondly, the transition between these limit cases is investigated by finite element methods (FEM). A planar symmetric flexure hinge with a circular notch serves as an exemplary geometry. By extending the notch the compliance is distributed. The deflection curves and the kinetics of desired and parasitic motions are chosen as key features to be studied. The corresponding results are compressed into a pseudo-rigid-body model (PRBM) approximation for a range of geometries. It turned out that the concentrated compliance matches best with an ideal rotational joint, but even for small displacements large stresses occur so that its range of operation is small. Distributing the compliance increases the range of operation, however stiffness within the task space decreases dramatically so that the design of a flexure hinge becomes a tradeoff between the two concurring goals large stiffness and large range of operation.     

Experiment and Simulation of Breakage of Particle Compounds under Compressive Loading

ABSTRACT

Two-dimensional finite element (FE) compressive stress analyses were carried out on the particle compound material to understand the stress pattern distributions before cracking. FE analysis was followed by discrete element (DE) simulation. A study of the crack propagating mechanism in a particle was represented by a model material that typifies pellets of high-strength pressed agglomerate building materials. For this, concrete spheres of strength category B35 (compressive strength 35 N/mm²) were used. It was observed that the ring tensile stress is responsible for the crack initiation in the spherical particle compounds.     

Synthesis and characterization of cytidine derivatives that inhibit the kinase IspE of the non-mevalonate pathway for isoprenoid biosynthesis

The enzymes of the non-mevalonate pathway for isoprenoid biosynthesis are attractive targets for the development of novel drugs against malaria and tuberculosis. This pathway is used exclusively by the corresponding pathogens, but not by humans. A series of water-soluble, cytidine-based inhibitors that were originally designed for the fourth enzyme in the pathway, IspD, were shown to inhibit the subsequent enzyme, the kinase IspE (from Escherichia coli). The binding mode of the inhibitors was verified by co-crystal structure analysis, using Aquifex aeolicus IspE. The crystal structures represent the first reported example of a co-crystal structure of IspE with a synthetic ligand and confirmed that ligand binding affinity originates mainly from the interactions of the nucleobase moiety in the cytidine binding pocket of the enzyme. In contrast, the appended benzimidazole moieties of the ligands adopt various orientations in the active site and establish only poor intermolecular contacts with the protein. Defined binding sites for sulfate ions and glycerol molecules, components in the crystallization buffer, near the well-conserved ATP-binding Gly-rich loop of IspE were observed. The crystal structures of A. aeolicus IspE nicely complement the one from E. coli IspE for use in structure-based design, namely by providing invaluable structural information for the design of inhibitors targeting IspE from Mycobacterium tuberculosis and Plasmodium falciparum. Similar to the enzymes from these pathogens, A. aeolicus IspE directs the OH group of a tyrosine residue into a pocket in the active site. In the E. coli enzyme, on the other hand, this pocket is lined by phenylalanine and has a more pronounced hydrophobic character.     

Thiobarbiturates as sirtuin inhibitors: virtual screening, free-energy calculations, and biological testing

NAD+-dependent histone deacetylases (sirtuins) are enzymes that cleave acetyl groups from lysine residues in histones and other proteins. Potent selective sirtuin inhibitors are interesting tools for the investigation of the biological functions of these enzymes and may be future drugs for the treatment of cancer or neurodegenerative diseases. Herein we present the results from a protein-based virtual screen of a commercial database with subsequent biological testing of the most promising compounds. The combination of docking and in vitro experimental testing resulted in the identification of novel sirtuin inhibitors with thiobarbiturate structure. To rationalize the experimental results, free-energy calculations were carried out by molecular mechanics Poisson-Boltzmann/surface area (MM-PBSA) calculations. A significant correlation between calculated binding free energies and measured Sirt2 inhibitory activities was observed. The analyses suggested a molecular basis for the interaction of the identified thiobarbiturate derivatives with human Sirt2. Based on the docking and MM-PBSA calculations we synthesized and tested five further thiobarbiturates. The MM-PBSA method correctly predicted the activity of the novel thiobarbiturates. The identified compounds will be used to further explore the therapeutic potential of sirtuin inhibitors.     

Gold-Catalyzed Aerobic Oxidation of Benzyl Alcohol: Effect of Gold Particle Size on Activity and Selectivity in Different Solvents

The effect of the size of gold particles deposited on CeO₂ and TiO₂ supports on their catalytic behavior in the aerobic oxidation of benzyl alcohol in different solvents (mesitylene, toluene, and supercritical carbon dioxide) has been investigated. The size of supported gold particles deposited via a colloidal route was in the range 1.3–11.3 nm, as determined by means of EXAFS and HAADF-STEM measurements. The catalytic performance of the supported gold catalysts in the different solvents revealed a significant effect of the gold particle size. Optimal activity was observed for catalysts with medium particle size (ca. 6.9 nm) whereas smaller and bigger particles showed inferior activity. Identical trends for the activity–particle size relationship were found using Au/CeO₂ and Au/TiO₂ for the reaction at atmospheric pressure in conventional solvents (mesitylene, toluene) as well as under supercritical conditions (scCO₂). Selectivity to benzaldehyde was only weakly affected by the gold particle size and mainly depended on reaction conditions. In supercritical CO₂ (scCO₂) selectivity was higher than in the conventional solvents under atmospheric pressure. All catalysts tested with particle sizes ranging from 1.3 to 11.3 nm showed excellent selectivity of 99% or higher under supercritical conditions.     

A new anhydrous proton conductor based on polybenzimidazole and tridecyl phosphate

Most of the anhydrous proton conducting membranes are based on inorganic or partially inorganic materials, like SrCeO₃ membranes or polybenzimidazole (PBI)/H₃PO₄ composite membranes. In present work, a new kind of anhydrous proton conducting membrane based on fully organic components of PBI and tridecyl phosphate (TP) was prepared. The interaction between PBI and TP is discussed. The temperature dependence of the proton conductivity of the composite membranes can be modeled by an Arrhenius relation. Thermogravimetric analysis (TGA) illustrates that these composite membranes are chemically stable up to 145 °C. The weight loss appearing at 145 °C is attributed to the selfcondensation of phosphate, which results in the proton conductivity drop of the membranes occurring at the same temperature. The DC conductivity of the composite membranes can reach ∼10⁻⁴ S/cm for PBI/1.8TP at 140 °C and increases with increasing TP content. The proton conductivity of PBI/TP and PBI/H₃PO₄ composite membranes is compared. The former have higher proton conductivity, however, the proton conductivity of the PBI/H₃PO₄ membranes increases with temperature more significantly. Compared with PBI/H₃PO₄ membranes, the migration stability of TP in PBI/TP membranes is improved significantly.