Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

A numerical study of dynamic behaviors of a unitized regenerative fuel cell during gas purging

The gas purging states affect electricity output and energy storage capacity of unitized regenerative fuel cells. In this study, a model of unitized regenerative fuel cell is established. Cell voltages and operating temperatures influences on the dynamic distribution of thermal fluid during purging process and the discharge of residual liquid water in electrolytic cell mode are investigated. The motivation of the present study is better understanding the gas purging characteristics and its effect on reaction behaviors of unitized regenerative fuel cells. Simulation results reveal a significant influence of purging gas temperature on the water flooding and a great effect of operating voltage on the water diffusion. The operating temperature of electrolytic cell model almost has little effect on purging results at different cell temperature and the same purging gas temperature. When the purging gas temperature is changed, higher temperatures of cell and purging gas facilitate liquid water discharging out from the cell regions. In cell water flooding situation, when having large liquid content, the purging gas has little effects on the water expelling process.     

Fabrication and properties of Si3N4 based ceramics using combustion synthesized powders

Silicon nitride (Si₃N₄) based ceramics were fabricated with β-SiAlON and Si₃N₄ powders synthesized by combustion synthesis method via power injection molding (PIM). In the PIM process, the solids loading for each material was first determined from the results of the torque rheometer experiment. The mixing process was repeated to produce the homogeneous feedstock, and homogeneity of feedstocks was evaluated by observing the shear viscosity with time at a constant shear rate. The rheological behavior of feedstocks was investigated using capillary rheometer. It found that both feedstocks have no problem in injection molding. The binder decomposition behavior was also investigated, and a wax-polymer binder system was nearly removed by the optimized solvent and thermal debinding processes. Thereafter, the debound samples were sintered at 1750 and 1800 °C for 4 h in nitrogen atmosphere. Regardless of sintering temperature, the relative density of higher than about 96% was achieved. When comparing mechanical properties including bending strength, Vickers hardness and fracture toughness, Si₃N₄ with 2 wt% Y₂O₃ and 5 wt% Al₂O₃ (Si₃N₄+2Y5A) had higher values than β-SiAlON with 4 wt% Y₂O₃ (β-SiAlON+4Y) regardless of sintering temperature. It was supported by observing the microstructures of the plasma-etched samples.     

Genomic Instability Is an Early Event in Aluminium-Induced Tumorigenesis

Genomic instability is generally considered as a hallmark of tumorigenesis and a prerequisite condition for malignant transformation. Aluminium salts are suspected environmental carcinogens that transform mammary epithelial cells in vitro through unknown mechanisms. We report here that long-term culture in the presence of aluminium chloride (AlCl₃) enables HC11 normal mouse mammary epithelial cells to form tumours and metastases when injected into the syngeneic and immunocompetent BALB/cByJ strain. We demonstrate that AlCl₃ rapidly increases chromosomal structural abnormalities in mammary epithelial cells, while we failed to detect direct modulation of specific mRNA pathways. Our observations provide evidence that clastogenic activity—a well-recognized inducer of genomic instability—might account in part for the transforming abilities of aluminium in mammary epithelial cells.     

Formation and properties of high entropy oxides in Co-Cr-Fe-Mg-Mn-Ni-O system: Novel (Cr,Fe,Mg,Mn,Ni)3O4 and (Co,Cr,Fe,Mg,Mn)3O4 high entropy spinels

Possibility of formation of quinary and senary equimolar high entropy oxides from the Co-Cr-Fe-Mg-Mn-Ni-O system is presented. Different proposed compositions are synthesized using the solid-state reaction route at high temperatures (900−1100 °C) and quenched to room temperature. Phase composition of the samples is studied, showing tendency toward formation of two main phases: rock salt-structured Fm-3 m and spinel-structured Fd-3 m. It is documented that the annealing temperature has a profound effect on stability of both structures, and at 1100 °C usually the highest content of Fm-3 m phase is usually observed. Three different oxides, namely, (Co,Cr,Fe,Mn,Ni)₃O₄, (Co,Cr,Fe,Mg,Mn)₃O₄ and (Cr,Fe,Mg,Mn,Ni)₃O₄ are obtained as single-phase materials, which structure can be described as the high entropy Fd-3 m spinel one. The latter two compounds have not been previously reported in the literature. Activated character of the electrical conductivity dependence on temperature is observed, with relatively high total conductivity at high temperatures and corresponding high absolute values of Seebeck coefficient.     

Preparation and corrosion resistance of nonstoichiometric lanthanum zirconate coatings

Lanthanum zirconate is a promising thermal barrier coating material owing to its excellent thermophysical properties and La plays the key role in its corrosion resistance. Here, an amorphous precursor is used as raw feedstock material so as to synthesize lanthanum zirconate coatings with tailorable composition by atmospheric plasma spray (APS). Three lanthanum zirconate coatings of La_1.7Zr_2.3O_7.15, La_2.0Zr_2.0O_7.0 and La_2.3Zr_1.7O_6.85 are fabricated. Furthermore, the corrosion resistance of the as-sprayed coatings against CaO-MgO-Al₂O₃-SiO₂ at 1250℃ is investigated. The increased La content promotes the formation of a sealing layer of the crystalline Ca₂La₈(SiO₄)₆O₂ apatite, which slows down the penetration of molten CaO-MgO-Al₂O₃-SiO₂. Therefore, the infiltration rate of the La_2.3Zr_1.7O_6.85 coating decreased up to 42.6 % compared with the other two coatings. This work develops a feasible preparation strategy to control the La composition for the improved corrosion resistance, which is expected to guide the future coating design and synthesis for the materials with big composition changes during the APS process.     

The impact of alphabet size on pattern complexity of maxmin-$$\omega$$ω cellular automata

Natural Computing - We present an analysis of an additive cellular automaton (CA) under asynchronous dynamics. The asynchronous scheme is maxmin-$$\omega$$, a deterministic system, introduced in...     

Erratum to: Fe Oxides on Ag Surfaces: Structure and Reactivity

Topics in Catalysis -     

Ultrasound-Triggered Enzymatic Gelation

Hydrogels are formed using various triggers, including light irradiation, pH adjustment, heating, cooling, or chemical addition. Here, a new method for forming hydrogels is introduced: ultrasound-triggered enzymatic gelation. Specifically, ultrasound is used as a stimulus to liberate liposomal calcium ions, which then trigger the enzymatic activity of transglutaminase. The activated enzyme catalyzes the formation of fibrinogen hydrogels through covalent intermolecular crosslinking. The catalysis and gelation processes are monitored in real time and both the enzyme kinetics and final hydrogel properties are controlled by varying the initial ultrasound exposure time. This technology is extended to microbubble–liposome conjugates, which exhibit a stronger response to the applied acoustic field and are also used for ultrasound-triggered enzymatic hydrogelation. To the best of the knowledge, these results are the first instance in which ultrasound is used as a trigger for either enzyme catalysis or enzymatic hydrogelation. This approach is highly versatile and can be readily applied to different ion-dependent enzymes or gelation systems. Moreover, this work paves the way for the use of ultrasound as a remote trigger for in vivo hydrogelation.