Structural and mechanical characterization of lithium-ion battery electrodes via DEM simulations

Electrode structural stability and mechanical integrity is of major importance regarding not only lithium-ion battery performance but also safety aspects. The goal of this study is to design a simulation procedure to reproduce the microstructural and mechanical properties of such lithium-ion battery electrodes. Taking into consideration the particulate state of these electrodes, a discrete element method (DEM) approach is proposed, which comprises a procedure to reproduce real electrode structures and the application of a proper contact model to capture the bulk mechanics. This is accomplished by considering particle interactions as well as the performance of the binder. Three different electrodes are manufactured with the aim of calibrating and validating the Hertzian-bond contact model. Experimental nanoindentation measurements prove to be in good agreement with the simulation outcome, concluding that the method constitutes a valuable physical and mechanical basis for further applications.     

Development of a vehicle–track interaction model to predict the vibratory benefits of rail grinding in the time domain

Imperfections in the wheel–rail contact are one of the main sources of generation of railway vibrations. Consequently, it is essential to take expensive corrective maintenance measures, the results of which may be unknown. In order to assess the effectiveness of these measures, this paper develops a vehicle–track interaction model in the time domain of a curved track with presence of rail corrugation on the inner rail. To characterize the behavior of the track, a numerical finite element model is developed using ANSYS software, while the behavior of the vehicle is characterized by a unidirectional model of two masses developed with VAMPIRE PRO software. The overloads obtained with the dynamic model are applied to the numerical model and then, the vibrational response of the track is obtained. Results are validated with real data and used to assess the effectiveness of rail grinding in the reduction of wheel–rail forces and the vibration generation phenomenon.

     

Mechanical properties and aging behaviour of Y-TZP with 64S bioglass additions for dental restorations

Yttria-partially stabilised zirconia (Y-TZP) of 3?mol-% with 5.4, 10.5 and 19.9 vol.-% 64S bioglass compacts was sintered at 1300–1500°C. The influence of 64S content and sintering temperature on the mechanical properties and aging behaviour of Y-TZP ceramics were studied. Among Y-TZP ceramics with 64S additions, maximum hardness and flexural strength values were found for Y-TZP with 10.5 vol.-% 64S at 1400°C. Y-TZP with 19.9 vol.-% 64S at 1500°C presented the highest fracture toughness; crack deflection and pinning by ZrSiO₄ particles combined with zirconia microcracking contributed to the fracture toughness. Y-TZP at 1500°C was extremely susceptible to hydrothermal degradation and its flexural strength markedly decreased after aging. On the contrary, Y-TZP with 10.5 vol.-% 64S at 1400°C remained almost unaltered; it maintained its flexural strength at a high level during aging, becoming the most promising ceramic in terms of mechanical properties and aging behaviour.     

Automation of a Procedure for the Experimental Investigation of Liquid‐Liquid Phase Separation

Optimal design of a liquid‐liquid settler requires experimental investigation on phase separation behavior of the used material system under the same operating conditions as in the technical application. Performing these experiments and evaluating the obtained data is highly time‐consuming. To reduce manual effort, the procedure was largely automated. In this work, the experimental setup, the automated procedure, and its validation results at various operating temperatures are presented. The results show the suitability of the automated procedure and the influence of temperature on phase separation behavior of the liquid‐liquid system 1‐octanol/water.     

Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C

Due to its frequent mutations in multiple lethal cancers, KRAS is one of the most-studied anticancer targets nowadays. Since the discovery of the druggable allosteric binding site containing a G12C mutation, KRAS^G12C has been the focus of attention in oncology research. We report here a computationally driven approach aimed at identifying novel and selective KRAS^G12C covalent inhibitors. The workflow involved initial enumeration of virtual molecules tailored for the KRAS allosteric binding site. Tools such as pharmacophore modeling, docking, and free-energy perturbations were deployed to prioritize the compounds with the best profiles. The synthesized naphthyridinone scaffold showed the ability to react with G12C and inhibit KRAS^G12C. Analogues were prepared to establish structure-activity relationships, while molecular dynamics simulations and crystallization of the inhibitor-KRAS^G12C complex highlighted an unprecedented binding mode.     

Heat transfer of dry granular materials in a bladed mixer: Effect of thermal properties and agitation rate

Agitated drying of pharmaceuticals remains a challenging manufacturing step due to the simultaneous heat transfer, mass transfer, and physicochemical changes occurring during the process. This work focuses on the heat transfer component by implementing the discrete element method to model dry particles in a heated bladed mixer. Simulations varying material conductivities and impeller agitation rates were conducted to evaluate the influence on the mean bed temperature and distribution. The results indicated that increasing the agitation rate generally improved heat transfer up until a critical agitation rate where the rate of heat transfer plateaued. The magnitude of this improvement in heat transfer depended on the material's thermal properties. We observed three regimes: a conduction-dominated regime where particles heated quickly but with an annular temperature gradient, a granular convection-dominated regime where particles heated slowly but uniformly, and an intermediate regime. The results were nondimensionalized to enable predictions and help inform drying protocols.     

Outstanding performance of parylene polymers as electrets for energy harvesting and high-temperature applications

Parylene C is used in many applications due to its high properties but it remains a material with moderate performance as long as it is intended for use as an electret. Hence, the generally accepted idea, rightly so, in the scientific and industrial community not to necessarily select parylene (i.e., parylene C) for applications where the endurance of the electret is a strong criterion. Our study provided a new perspective on the performance of parylenes as electret. In this case, we will talk about fluorinated Parylenes of the VT-4 type and especially AF-4 variant. Their thermal stability is outstanding and a charge stability is almost total up to 100 °C. A 50% reduction in the charge is recorded at a temperature as high as of 220 °C (9 μm thick Parylene AF-4), making it one of the most efficient polymer electrets to date. Negatively and positively charged Parylene AF-4 electrets presented similar performance over long durations, which is out of ordinary for the commonly employed polymeric electrets. Finally, these fluorinated polymers are therefore particularly promising new candidates for applications in electret-based converters for energy harvesting. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48790.     

Nonisothermal crystallization of isotactic polypropylene blended with poly(α-pinene). I. Bulk crystallization

The influence of a natural terpene resin, poly(α-pinene) (PαP), on the nonisothermal crystallization process of isotactic polypropylene (iPP) was investigated. The solidification process strongly depends on cooling rate, composition, and miscibility of the system. For the blends containing PαP up to 30 wt %, the overall nonisothermal crystallization rate is depressed with respect to plain iPP. This is probably the result of the diluting effect of the polyterpene because the two components are miscible. The 50/50 blend presents, instead, two amorphous phases: an iPP-rich phase and a PαP-rich phase. For this composition, solidification starts at temperatures higher than those for plain iPP and blends with lower PαP content, given that the diluting effect of PαP in the iPP-rich phase is counterweighted by an increased number of nuclei that originate from the polyterpene-rich phase domains. PαP also influences the morphology of iPP spherulites, which are spherical in plain iPP and become more irregular with increasing PαP content. The number and dimension of iPP spherulites depend on blend composition and miscibility of the components. Moreover, the nonisothermal crystallization kinetics of iPP/PαP blends was analyzed with the Ozawa equation. © 2001 John Wiley & Sons, Inc. J Appl Polym Sci 82: 358–367, 2001