Modeling of complex interfaces: Gadolinium‐doped ceria in contact with yttria‐stabilized zirconia

Gadolinium‐doped ceria (GDC) and yttria‐stabilized zirconia (YSZ) are well‐known electrolyte materials in solid oxide fuel cells (SOFCs). Although they can be used independently, it is common to find them in combination in SOFCs, where they are used as protective layers against the formation of secondary phases or electron conduction blockers. Despite their different optimum operating temperatures, it appears that oxygen conduction is not affected by their interface. However, the intrinsic mechanisms of oxygen diffusion at these interfaces still remain unclear. One of the main difficulties when modeling the contact between different materials, or indeed different particles of the same material, is caused by the structural complexity of these systems. If we wish to evaluate the properties of the materials, we first need to obtain a model that includes the main features of the GDC/YSZ interface, such as large‐scale defects or cation interdiffusion in the contiguous phase. Since the generation of such a mixed system is complicated, we show here how the “amorphization and recrystallization” strategy can help us to obtain realistic systems. In this, the first of our papers on the structure and properties of layered GDC/YSZ materials, we discuss the structural features of the grain boundary between GDC and YSZ obtained by molecular dynamics simulations.     

Kinetic and Quality Study of Mushroom Drying under Microwave and Vacuum

Abstract

The aim of this work is to model the drying kinetics of mushrooms under several operational conditions, to evaluate the effective diffusivity coefficient of moisture removing by a drying model and inverse calculus method in finite differences and to study the effect on the final quality of dehydrated mushrooms. Different ways of microwave vacuum drying were compared to freeze-drying. Results show that a decrement of the applied pressure produces a certain increase in the drying rate together with a lower moisture in the dehydrated product at the end. Temperature control inside the sample helps to ensure a better quality in the dehydrated product, than when controlled at the surface. Diffusivity coefficients show a correspondence with product temperature during drying. The microwave dried samples obtained with moderate power and temperature control of product shown an important degree of quality similar to that obtained by freeze-drying.     

Drying of Wheat Based on the Non-Equilibrium Thermodynamics: A Numerical Study

A new mathematical model to describe simultaneous heat and mass (liquid and vapor) transfer and shrinkage during drying of capillary-porous bodies with particular reference to prolate spheroid solid is presented. As an application, the methodology was used to predict drying of soft red winter wheat (Arthur). The mathematical model was based on the nonequilibrium thermodynamics considering variable transport coefficients and convective boundary conditions at the surface of the solid. All the partial differential equations presented in the model have been written in prolate spheroidal coordinates and solved numerically by a finite-volume method using implicit fully formulation. Results of the drying and heating kinetics and moisture content and temperature distributions in a wheat kernel during drying process are presented and analyzed. The methodology allows verification of the heat, liquid, and vapor fluxes, taking into account the thermal and hydrical gradients inside the grain.     

Influence of Drying Techniques on the Characteristics of Chitosan and the Quality of Biopolymer Films

In this work, spouted bed and tray-drying techniques were employed at different drying air temperatures to produce dried chitosan, and the chitosan powder was used to produce biofilms. The products obtained from each drying technique were compared in relation to quality aspects (molecular weight, lightness, and hue angle). The results found for chitosan in spouted bed drying (90°C) showed lower alteration and best quality aspects in relation to the chitosan powder. However, in tray drying under the best condition (60°C) the chitosan molecular weight increased about 50% in relation to the initial value and browning was observed. The biofilms produced from chitosan dried in the spouted bed showed the best mechanical properties (tensile strength of 42 MPa and elongation of 29%) and lower water vapor permeability (3.95 g mm m^?2 kPa^?1 day^?1).     

Effects of Spray-Drying Conditions on the Physicochemical Properties of Blackberry Powder

The purpose of this work was to study the effects of spray-drying conditions on the physicochemical characteristics of blackberry powder using a central composite rotatable design. Inlet air temperature (140–180°C) and maltodextrin concentration (5–25%) were employed as independent variables. Moisture content, hygroscopicity, anthocyanin retention, color, powder morphology, and particle size were analyzed. A higher inlet air temperature significantly increased the hygroscopicity of the powder, decreased its moisture content, and led to the formation of larger particles with smooth surfaces. Powders produced with higher maltodextrin concentrations were less hygroscopic, slightly lighter and less red, and had a lower moisture content. Anthocyanin retention was mainly affected by drying temperature due to the heat sensitivity of the pigment. The optimal processing conditions were an inlet air temperature of 140–150°C and maltodextrin concentration of 5–7%. Overall, these results indicate that good quality powders can be obtained by spray drying, with potential applications for the food industry.     

Expansion of core–shell PS/PMMA particles

Structured micrometric polystyrene/poly(methyl methacrylate) particles were obtained by suspension polymerization and their expansion behavior was investigated using n‐pentane as blowing agent. The expanded particles presented two distinct microstructures with an outer region (PMMA‐rich shell) composed by cells of about 10 µm while the center of the particle (PS‐rich core) had much larger cells (50–100 μm). The core–shell particles did not expand at 100°C meaning that the PMMA shell hindered the expansion of the particles. Maximum expansion was dependent on the PMMA concentration and also on the heating temperature and the increase in the PMMA molar mass led to a delay in the onset of the process. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 130: 4521–4527, 2013     

Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase,Tumor Cell Growth Inhibition,and Interactions with Proteins

Thioredoxin reductase (TrxR) is overexpressed in cancer cells and is therefore a putative cancer target. Inhibition of this enzyme is considered an important strategy for the development of new chemotherapeutic agents with a specific mechanism of action. Organotin compounds have been described as experimental antitumor agents, yet their mechanism of action remains largely unknown. Based on the outcome of a virtual screening study, various di‐ and tri‐n‐butyltin(IV) carboxylates were synthesized, and their biological properties were evaluated. All synthesized compounds were able to inhibit TrxR selectively within the micromolar range and showed potent antitumor activity against HT‐29 and MCF‐7 cancer cell lines. Moreover, tin(IV) organometallics were found to strongly induce apoptosis in the BJAB lymphoma cell line. Mass spectrometry and atomic absorption spectroscopy experiments revealed metal binding to proteins, and efficient cellular uptake was observed using a di‐n‐butyltin(IV) complex as an example.     

Adamantyl Arotinoids That Inhibit IκB Kinase α and IκB Kinase β

A series of analogues of the adamantyl arotinoid (AdAr) chalcone MX781 with halogenated benzyloxy substituents at C2′ and heterocyclic derivatives replacing the chalcone group were found to inhibit IκBα kinase α (IKKα) and IκBα kinase β (IKKβ) activities. The growth inhibitory capacity of some analogues against Jurkat T cells as well as prostate carcinoma (PC‐3) and chronic myelogenous leukemia (K562) cells, which contain elevated basal IKK activity, correlates with the induction of apoptosis and increased inhibition of recombinant IKKα and IKKβ in vitro, pointing toward inhibition of IKK/NFκB signaling as the most likely target of the anticancer activities of these AdArs. While the chalcone functional group present in many dietary compounds has been shown to mediate interactions with IKKβ via Michael addition with cysteine residues, AdArs containing a five‐membered heterocyclic ring (isoxazoles and pyrazoles) in place of the chalcone of the parent system are potent inhibitors of IKKs as well, which suggests that other mechanisms for inhibition exist that do not depend on the presence of a reactive α,β‐unsaturated ketone.