Relationships between molecular structure and thermomechanical properties of bio‐based thermosetting polymers

Molecular dynamics simulations are used to study highly cross‐linked epoxy networks comprised of furanyl epoxy monomer, 2,5‐bis[(2‐oxiranylmethoxy)methyl]‐furan (BOF), that is cross‐linked by two furanyl amine hardeners, 5,5'‐methylenedifurfurylamine (DFDA) and 5,5'‐ethylidenedifurfirylamine (CH₃‐DFDA). Important properties of these fully furan‐based systems, including room temperature density, glass transition temperature, and Young's modulus are found to agree with previous experimental results. We also compare the simulated and experimental values of four fully furan‐based thermosetting materials to those using the conventional resin diglycidyl ether of bisphenol A (DGEBA) cured with the two furanyl hardeners. Our simulation results predict a slight decrease in density and Young's modulus, but no impact on the glass transition temperature, upon adding the methyl group in DFDA. Detailed analyses of the MD trajectories reveal the underlying mechanisms responsible for the observed structure/property relations, which center on the lack of collinear covalent bonds in the BOF molecular structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 285–292     

Methanol diffusion rates through the anode diffusion layer in direct methanol fuel cells from limiting current measurements

Metal foams may be used in direct methanol fuel cells to feed reactants to the catalyst layer and to collect current from the resulting electrochemical reaction. Although the mass transfer from the metal foam to the underlying gas diffusion layer (GDL) is diffusion-dominated, it is found that at a fixed methanol concentration, the limiting current density increases with increasing methanol flow rates. This unexpected result is attributed to the more efficient removal of product CO₂ from the GDL. A methodology is developed to estimate the effective diffusion coefficient of methanol in the anode diffusion layer from limiting current density measurements, and to extract the fraction of GDL volume occupied by CO₂.     

Working group report: Flavor physics and model building

This is the report of flavor physics and model building working group at WHEPP-9. While activites in flavor physics have been mainly focused on B-physics, those in model building have been primarily devoted to neutrino physics. We present summary of working group discussions carried out during the workshop in the above fields, and also briefly review the progress made in some projects subsequently.     

The credit risk+ model with general sector correlations

We consider an enhancement of the credit risk⁺ model to incorporate correlations between sectors. We model the sector default rates as linear combinations of a common set of independent variables that represent macro-economic variables or risk factors. We also derive the formula for exact VaR contributions at the obligor level.     

Continuum model for polymorphism of bacterial flagella

Bacterial flagellar filaments can abruptly change shape in response to mechanical load or changes in solution pH or ionic strength. These polymorphic transformations are an instance of a ubiquitous phenomenon, the spread of conformational change in large macromolecular assemblies. We propose a new theory for polymorphism, whose essential elements are two molecular switches and an elastic mismatch strain between the inner and outer cores of the filament. We calculate the phase diagram for helical and straight states, and the response of a helical filament to an external moment.     

Non-isothermal thermoanalytical studies on the salt roasting of chalcopyrite using KCl

In an earlier study [1], the isothermal kinetics of salt roasting of chalcopyrite under an oxidizing atmosphere using KCl was studied in the temperature range 523–773 K. The salt roasting reaction was found to be chemically controlled at temperatures below 600 K both under static air and oxygen atmosphere. At higher temperatures, the process was not thermally activated because of a change in the chemistry of the process. In the present study, the salt roasting of chalcopyrite using KCl under oxygen and static air atmosphere was studied by non-isothermal thermoanalytical studies up to 723 K. The effect of salt content, heating rate and particle size on the salt roasting behavior was studied using TG/DTA techniques at a programmed linear heating rate. The TG and DTA studies reveal two distinct chemical processes, one operative up to 620 K and the other from 620 to 723 K. The integral method of Coats and Redfern was used for the treatment of non-isothermal kinetic data. The non-isothermal analysis confirmed the chemical control mechanism at temperatures below 620 K. However, the activation energy for the process derived from non-isothermal thermogravimetric analysis is almost twice as that deduced from isothermal measurements. In the temperature range 620–723 K, the kinetic data still obeys the interfacial reaction control model although the activation energy in this temperature range is very low.     

A comparison of analytic and knowledge-based approaches to closed-shop scheduling

This paper compares three different approaches to scheduling in a closed-shop environment, making the case for a knowledge-based approach. A manufacturing example from the food industry is used as a vehicle for the presentation. The first approach attempts to find an optimal solution using a mixed integer linear programming formulation, but the size of the problem renders this approach impractical. The second approach uses a spreadsheet program to obtain feasible solutions, but imbedded assumptions in the heuristics used allow it to be used only for simple demand patterns. The third approach employs expert systems technology. It includes several heuristics and takes all constraints into consideration. The solution obtained may not be optimal, but computational tests suggest that it is far superior to both spreadsheet and manual approaches.     

Glass physics: from fundamentals to applications

The European Physical Journal E -