Tailoring Graphene with Metals on Top

We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive to whether graphene is doped with alkali or transition metals. We estimate the the charge transfer from a single layer of Potassium on top of graphene in terms of the local charging energy of the graphene sheet. The coating of graphene with a non-magnetic layer of Palladium, on the other hand, can lead to a magnetic instability in coated graphene due to the hybridization between the transition-metal and the carbon orbitals.Comment: 5 pages, 4 figure

Chemically active substitutional nitrogen impurity in carbon nanotubes

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 atomic %), the defect state in a semiconducting tube becomes spatially localized and develops a flat energy level in the band gap. Such a localized state makes the impurity site chemically and electronically active. We find that if two neighboring tubes have their impurities facing one another, an intertube covalent bond forms. This finding opens an intriguing possibility for tunnel junctions, as well as the functionalization of suitably doped carbon nanotubes by selectively forming chemical bonds with ligands at the impurity site. If the intertube bond density is high enough, a highly packed bundle of interlinked single-wall nanotubes can form.Comment: 4 pages, 4 figures; major changes to the tex

Suppression of electron-electron repulsion and superconductivity in Ultra Small Carbon Nanotubes

Recently, ultra-small-diameter Single Wall Nano Tubes with diameter of $\sim 0.4 nm$ have been produced and many unusual properties were observed, such as superconductivity, leading to a transition temperature $T_c\sim 15^oK$, much larger than that observed in the bundles of larger diameter tubes. By a comparison between two different approaches, we discuss the issue whether a superconducting behavior in these carbon nanotubes can arise by a purely electronic mechanism. The first approach is based on the Luttinger Model while the second one, which emphasizes the role of the lattice and short range interaction, is developed starting from the Hubbard Hamiltonian. By using the latter model we predict a transition temperature of the same order of magnitude as the measured one.Comment: 7 pages, 3 figures, to appear in J. Phys.-Cond. Ma

Quantifying Chemical Structure and Machine-Learned Atomic Energies in Amorphous and Liquid Silicon

Amorphous materials are being described by increasingly powerful computer simulations, but new approaches are still needed to fully understand their intricate atomic structures. Here, we show how machine-learning-based techniques can give new, quantitative chemical insight into the atomic-scale structure of amorphous silicon (a-Si). We com- bine a quantitative description of the nearest- and next-nearest- neighbor structure with a quantitative description of local stability. The analysis is applied to an ensemble of a-Si networks in which we tailor the degree of ordering by varying the quench rates down to 10^10 K/s. Our approach associates coordination defects in a-Si with distinct stability regions and it has also been applied to liquid Si, where it traces a clear-cut transition in local energies during vitrification. The method is straightforward and inexpensive to apply, and therefore expected to have more general significance for developing a quantitative understanding of liquid and amorphous states o

Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

Funder: Swedish national Strategic e‐Science programmeFunder: Deutsche Forschungsgemeinschaft; Id: http://dx.doi.org/10.13039/501100001659BATTERY 2030+ targets the development of a chemistry neutral platform for accelerating the development of new sustainable high-performance batteries. Here, a description is given of how the AI-assisted toolkits and methodologies developed in BATTERY 2030+ can be transferred and applied to representative examples of future battery chemistries, materials, and concepts. This perspective highlights some of the main scientific and technological challenges facing emerging low-technology readiness level (TRL) battery chemistries and concepts, and specifically how the AI-assisted toolkit developed within BIG-MAP and other BATTERY 2030+ projects can be applied to resolve these. The methodological perspectives and challenges in areas like predictive long time- and length-scale simulations of multi-species systems, dynamic processes at battery interfaces, deep learned multi-scaling and explainable AI, as well as AI-assisted materials characterization, self-driving labs, closed-loop optimization, and AI for advanced sensing and self-healing are introduced. A description is given of tools and modules can be transferred to be applied to a select set of emerging low-TRL battery chemistries and concepts covering multivalent anodes, metal-sulfur/oxygen systems, non-crystalline, nano-structured and disordered systems, organic battery materials, and bulk vs. interface-limited batteries

Nox4 Mediates Renal Cell Carcinoma Cell Invasion through Hypoxia-Induced Interleukin 6- and 8- Production

Inflammatory cytokines are detected in the plasma of patients with renal cell carcinoma (RCC) and are associated with poor prognosis. However, the primary cell type involved in producing inflammatory cytokines and the biological significance in RCC remain unknown. Inflammation is associated with oxidative stress, upregulation of hypoxia inducible factor 1-alpha, and production of pro-inflammatory gene products. Solid tumors are often heterogeneous in oxygen tension together suggesting that hypoxia may play a role in inflammatory processes in RCC. Epithelial cells have been implicated in cytokine release, although the stimuli to release and molecular mechanisms by which they are released remain unclear. AMP-activated protein kinase (AMPK) is a highly conserved sensor of cellular energy status and a role for AMPK in the regulation of cell inflammatory processes has recently been demonstrated.We have identified for the first time that interleukin-6 and interleukin-8 (IL-6 and IL-8) are secreted solely from RCC cells exposed to hypoxia. Furthermore, we demonstrate that the NADPH oxidase isoform, Nox4, play a key role in hypoxia-induced IL-6 and IL-8 production in RCC. Finally, we have characterized that enhanced levels of IL-6 and IL-8 result in RCC cell invasion and that activation of AMPK reduces Nox4 expression, IL-6 and IL-8 production, and RCC cell invasion.Together, our data identify novel mechanisms by which AMPK and Nox4 may be linked to inflammation-induced RCC metastasis and that pharmacological activation of AMPK and/or antioxidants targeting Nox4 may represent a relevant therapeutic intervention to reduce IL-6- and IL-8-induced inflammation and cell invasion in RCC

Glutathione-Related Antioxidant Defense System in Elderly Patients Treated for Hypertension

The purpose of this study was to analyze glutathione antioxidant defense system in elderly patients treated for hypertension. Studies were carried out in the blood collected from 18 hypertensive and 15 age- and sex-matched controls, all subjects age over 60. Hypertensives were on their usual antihypertensive treatment at the time of blood collection. The concentration of glutathione (GSH) in whole blood and activities of glutathione peroxidase (GPx-1), glutathione transferase (GST), and glutathione reductase (GR) in erythrocytes were measured. The data from patients and controls were compared using independent-samples t test. P value of 0.05 and less was considered statistically significant. We observed increased glutathione-related antioxidant defense in treated hypertensive elderly patients (HT) when compared with healthy controls (C). Mean GSH concentration was significantly higher in HT when compared with C: 3.1 ± 0.29 and 2.6 ± 0.25 mmol/L, respectively, P < 0.001. Mean activity of GR was significantly higher in HT group if compared with C: 83.4 ± 15.25 U/g Hb versus 64.2 ± 8.26 U/g Hb, respectively, P < 0.001. Mean activity of GST was significantly higher in HT group compared with C: 3.0 ± 0.60 mmol CDNB-GSH/mgHb/min and 2.6 ± 0.36 mmol CDNB-GSH/mgHb/min, respectively, P < 0.05. No difference in GPx activity was observed between two groups. These results show that glutathione-related antioxidant defense system was enhanced in elderly hypertensive patients treated for their conditions. This suggests important role of glutathione system in blood pressure regulation. Alterations in concentration and activity of antioxidants observed during antihypertensive medication are likely to be related to the effect of the treatment on NO bioavailability

X chromosome inactivation does not necessarily determine the severity of the phenotype in Rett syndrome patients

Rett syndrome (RTT) is a severe neurological disorder usually caused by mutations in the MECP2 gene. Since the MECP2 gene is located on the X chromosome, X chromosome inactivation (XCI) could play a role in the wide range of phenotypic variation of RTT patients; however, classical methylation-based protocols to evaluate XCI could not determine whether the preferentially inactivated X chromosome carried the mutant or the wild-type allele. Therefore, we developed an allele-specific methylation-based assay to evaluate methylation at the loci of several recurrent MECP2 mutations. We analyzed the XCI patterns in the blood of 174 RTT patients, but we did not find a clear correlation between XCI and the clinical presentation. We also compared XCI in blood and brain cortex samples of two patients and found differences between XCI patterns in these tissues. However, RTT mainly being a neurological disease complicates the establishment of a correlation between the XCI in blood and the clinical presentation of the patients. Furthermore, we analyzed MECP2 transcript levels and found differences from the expected levels according to XCI. Many factors other than XCI could affect the RTT phenotype, which in combination could influence the clinical presentation of RTT patients to a greater extent than slight variations in the XCI pattern