The INTERNODES method for applications in contact mechanics and dedicated preconditioning techniques

The mortar finite element method is a well-established method for the numerical solution of partial differential equations on domains displaying non-conforming interfaces. The method is known for its application in computational contact mechanics. However, its implementation remains challenging as it relies on geometrical projections and unconventional quadrature rules. The INTERNODES (INTERpolation for NOn-conforming DEcompositionS) method, instead, could overcome the implementation difficulties thanks to flexible interpolation techniques. Moreover, it was shown to be at least as accurate as the mortar method making it a very promising alternative for solving problems in contact mechanics. Unfortunately, in such situations the method requires solving a sequence of ill-conditioned linear systems. In this paper, preconditioning techniques are designed and implemented for the efficient solution of those linear systems

Unlocking the resources of end-of-life ICEVs: contributing platinum for green hydrogen production under the IEA-NZE scenario

Proton exchange membrane (PEM) water electrolyzers are a promising technology for high-purity, efficient green hydrogen production, with expanding installations. This has increased demand for materials like platinum (Pt) used in PEM manufacturing. Conversely, Pt, which currently serves primarily as catalysts for internal combustion engine vehicles (ICEVs), would become available as ICEVs are phased out. Here, we simulate the Pt requirements for rapid scale-up PEM electrolyzers and quantitatively compare these requirements with the availability of Pt from scraped autocatalysts under the IEA-NZE scenario. Our results show that demand for Pt in PEM electrolyzers is expected to increase by an order of magnitude by 2050, while ICEVs are expected to cumulatively scrap ∼2500 tons of Pt. The Pt surplus from ICEVs would meet the increasing Pt demand for PEM eletrolyzers from 2030 onwards. These findings offer fresh insights into using the potential of urban mines to meet the energy transition challenges.Industrial Ecolog

Material requirements for low-carbon energy technologies: a quantitative review

Deployment of clean energy technologies will require a considerable amount of materials. The surge in demand for metals related to emerging energy technologies may hinder the energy transition. In this study we provide a comprehensive overview and analysis of existing work in this field, a solid quantitative baseline for material requirements of different energy technologies and quantitative information that can be used to generate learning curves for the material requirements of different energy technologies. We conducted a quantitative review of the material requirements of low-carbon energy technologies in 132 scientific publications, and provided a comparative analysis of detailed data including material intensity and lifetime data. Besides providing a large amount of structured quantitative data, the results of our work indicate that: (1) research on the demand for low carbon technology related metals has received much attention since the 2010s; (2) around 80% of the publications focus on the global level while national level studies are underrepresented; (3) science-based future scenarios are the main means of estimating total future material requirements; (4) most studies foresee material constraints of large-scale implementation of low-carbon technologies and the secure and responsible supply of these materials is still the subject of discussion; (5) changes in metal intensity caused by technological development and material requirements for non-critical components are important though often overlooked.Industrial Ecolog

Mean-field cooperativity in chemical kinetics

We consider cooperative reactions and we study the effects of the interaction strength among the system components on the reaction rate, hence realizing a connection between microscopic and macroscopic observables. Our approach is based on statistical mechanics models and it is developed analytically via mean-field techniques. First of all, we show that, when the coupling strength is set positive, the model is able to consistently recover all the various cooperative measures previously introduced, hence obtaining a single unifying framework. Furthermore, we introduce a criterion to discriminate between weak and strong cooperativity, based on a measure of "susceptibility". We also properly extend the model in order to account for multiple attachments phenomena: this is realized by incorporating within the model $p$-body interactions, whose non-trivial cooperative capability is investigated too.Comment: 25 pages, 4 figure

Molecular crowding defines a common origin for the Warburg effect in proliferating cells and the lactate threshold in muscle physiology

Aerobic glycolysis is a seemingly wasteful mode of ATP production that is seen both in rapidly proliferating mammalian cells and highly active contracting muscles, but whether there is a common origin for its presence in these widely different systems is unknown. To study this issue, here we develop a model of human central metabolism that incorporates a solvent capacity constraint of metabolic enzymes and mitochondria, accounting for their occupied volume densities, while assuming glucose and/or fatty acid utilization. The model demonstrates that activation of aerobic glycolysis is favored above a threshold metabolic rate in both rapidly proliferating cells and heavily contracting muscles, because it provides higher ATP yield per volume density than mitochondrial oxidative phosphorylation. In the case of muscle physiology, the model also predicts that before the lactate switch, fatty acid oxidation increases, reaches a maximum, and then decreases to zero with concomitant increase in glucose utilization, in agreement with the empirical evidence. These results are further corroborated by a larger scale model, including biosynthesis of major cell biomass components. The larger scale model also predicts that in proliferating cells the lactate switch is accompanied by activation of glutaminolysis, another distinctive feature of the Warburg effect. In conclusion, intracellular molecular crowding is a fundamental constraint for cell metabolism in both rapidly proliferating- and non-proliferating cells with high metabolic demand. Addition of this constraint to metabolic flux balance models can explain several observations of mammalian cell metabolism under steady state conditions

The evolutionary state of Miras with changing pulsation periods

Context: Miras are long-period variables thought to be in the asymptotic giant branch (AGB) phase of evolution. In about one percent of known Miras, the pulsation period is changing. It has been speculated that this changing period is the consequence of a recent thermal pulse in these stars. Aims: We aim to clarify the evolutionary state of these stars, and to determine in particular whether or not they are in the thermally-pulsing (TP-)AGB phase. Methods: One important piece of information that has been neglected so far when determining the evolutionary state is the presence of the radio-active s-process element technetium (Tc). We obtained high-resolution, high signal-to-noise-ratio optical spectra of a dozen prominent Mira variables with changing pulsation period to search for this indicator of TPs and dredge-up. We also use the spectra to measure lithium (Li) abundances. Furthermore, we establish the evolutionary states of our sample stars by means of their present-day periods and luminosities. Results: Among the twelve sample stars observed in this programme, five were found to show absorption lines of Tc. BH Cru is found to be a carbon-star, its period increase in the past decades possibly having stopped by now. We report a possible switch in the pulsation mode of T UMi from Mira-like to semi-regular variability in the past two years. R Nor, on the other hand, is probably a fairly massive AGB star, which could be true for all meandering Miras. Finally, we assign RU Vul to the metal-poor thick disk with properties very similar to the short-period, metal-poor Miras. Conclusions: We conclude that there is no clear correlation between period change class and Tc presence. The stars that are most likely to have experienced a recent TP are BH Cru and R Hya, although their rates of period change are quite different.Comment: 11 pages, 7 figures, 2 tables; accepted for publication in A&

Increased efficacy for in-house validation of real-time PCR GMO detection methods

To improve the efficacy of the in-house validation of GMO detection methods (DNA isolation and real-time PCR, polymerase chain reaction), a study was performed to gain insight in the contribution of the different steps of the GMO detection method to the repeatability and in-house reproducibility. In the present study, 19 methods for (GM) soy, maize canola and potato were validated in-house of which 14 on the basis of an 8-day validation scheme using eight different samples and five on the basis of a more concise validation protocol. In this way, data was obtained with respect to the detection limit, accuracy and precision. Also, decision limits were calculated for declaring non-conformance (>0.9%) with 95% reliability. In order to estimate the contribution of the different steps in the GMO analysis to the total variation variance components were estimated using REML (residual maximum likelihood method). From these components, relative standard deviations for repeatability and reproducibility (RSDr and RSDR) were calculated. The results showed that not only the PCR reaction but also the factors ‘DNA isolation’ and ‘PCR day’ are important factors for the total variance and should therefore be included in the in-house validation. It is proposed to use a statistical model to estimate these factors from a large dataset of initial validations so that for similar GMO methods in the future, only the PCR step needs to be validated. The resulting data are discussed in the light of agreed European criteria for qualified GMO detection methods

Interstitial Cell Remodeling Promotes Aberrant Adipogenesis in Dystrophic Muscles.

Fibrosis and fat replacement in skeletal muscle are major complications that lead to a loss of mobility in chronic muscle disorders, such as muscular dystrophy. However, the in vivo properties of adipogenic stem and precursor cells remain unclear, mainly due to the high cell heterogeneity in skeletal muscles. Here, we use single-cell RNA sequencing to decomplexify interstitial cell populations in healthy and dystrophic skeletal muscles. We identify an interstitial CD142-positive cell population in mice and humans that is responsible for the inhibition of adipogenesis through GDF10 secretion. Furthermore, we show that the interstitial cell composition is completely altered in muscular dystrophy, with a near absence of CD142-positive cells. The identification of these adipo-regulatory cells in the skeletal muscle aids our understanding of the aberrant fat deposition in muscular dystrophy, paving the way for treatments that could counteract degeneration in patients with muscular dystrophy

Tight-binding parameters for charge transfer along DNA

We systematically examine all the tight-binding parameters pertinent to charge transfer along DNA. The $\pi$ molecular structure of the four DNA bases (adenine, thymine, cytosine, and guanine) is investigated by using the linear combination of atomic orbitals method with a recently introduced parametrization. The HOMO and LUMO wavefunctions and energies of DNA bases are discussed and then used for calculating the corresponding wavefunctions of the two B-DNA base-pairs (adenine-thymine and guanine-cytosine). The obtained HOMO and LUMO energies of the bases are in good agreement with available experimental values. Our results are then used for estimating the complete set of charge transfer parameters between neighboring bases and also between successive base-pairs, considering all possible combinations between them, for both electrons and holes. The calculated microscopic quantities can be used in mesoscopic theoretical models of electron or hole transfer along the DNA double helix, as they provide the necessary parameters for a tight-binding phenomenological description based on the $\pi$ molecular overlap. We find that usually the hopping parameters for holes are higher in magnitude compared to the ones for electrons, which probably indicates that hole transport along DNA is more favorable than electron transport. Our findings are also compared with existing calculations from first principles.Comment: 15 pages, 3 figures, 7 table