Computational screening and functional tuning of chemically stable metal organic frameworks for I2/CH3I capture in humid environments.

High chemical stability is of vital significance in rendering metal organic frameworks (MOFs) as promising adsorbents for capturing leaked radioactive nuclides, under real nuclear industrial conditions with high humidity. In this work, grand canonical Monte Carlo (GCMC) and density functional theory (DFT) methods have been employed to systematically evaluate I2/CH3I capture performances of 21 experimentally confirmed chemically stable MOFs in humid environments. Favorable structural factors and the influence of hydrophilicity for iodine capture were unveiled. Subsequently, the top-performing MIL-53-Al with flexible tunability was functionalized with different functional groups to achieve the better adsorption performance. It has been revealed that the adsorption affinity and pore volume were two major factors altered by the functionalization of polar functional groups, which collectively influenced the iodine adsorption properties. In general, this work has screened the chemically stable high-performance MOF iodine adsorbents and provided comprehensive insights into the key factors affecting I2/CH3I uptake and separation in humid environments.

Recent progress in emergent two-dimensional silicene.

Although graphene is by far the most famous example of two-dimensional (2D) materials, which exhibits a wealth of exotic and intriguing properties, it suffers from a severe drawback. In this regard, the exploration of silicene, the silicon analog of the graphene material, has attracted substantial interest in the past decade. This review therefore provides a comprehensive survey of recent theoretical and experimental works on this 2D material. We first overview the distinctive structures and properties of silicene, including mechanical, electronic, and spintronic properties. We then discuss the growth and experimental characterization of silicene on Ag(111) and other different substrates, providing insights into the different phases or atomic arrangements of silicene observed on the metallic surfaces as well as on its electronic structures. Then, the recent state-of-the-art applications of silicene are summarized in section 4 with the aim to break the scientific and engineering barriers for application in nanoelectronics, sensors, energy storage devices, electrode materials, and quantum technology. Finally, the concluding remarks and the future prospects of silicene are also provided.

Identification of a novel pathogenic TBCK variant in a Chinese patient with infantile hypotonia with psychomotor retardation and characteristic facies type 3 (IHPRF3): a case report.

BACKGROUND: Infantile hypotonia with psychomotor retardation and characteristic facies type 3(IHPRF3) (OMIM #616,900) is an autosomal recessive disorder caused by biallelic pathogenic variants of the TBCK gene, and to date, this disease was reported rather limitedly in number and all described cases were Caucasians. CASE PRESENTATION: This paper reported the clinical and genetic features of a Chinese patient with IHPRF3. The patient was a 15-month-old male with global developmental delay, profound hypotonia, and typical facial dysmorphic features including mildly coarse facial appearance, hypertelorism, tented upper lip, exaggerated Cupid's bow, macroglossia and arched eyebrows. Magnetic Resonance Imaging (MRI) analysis of the brain revealed slightly widened bilateral ventricles and subarachnoid space. On genetic analysis, the patient was homozygous for a novel TBCK variant c.247C > T(p.Arg83Ter). The parents were both carriers without any positive symptoms or signs. With an extremely low frequency (0.0000082) in Exome Aggregation Consortium, the variant has not been reported in any other databases or official literatures, and was diagnosed to be pathogenic according to the American College of Medical Genetics and Genomics(ACMG) standards and guidelines. Neurorehabilitation training did not work well and the long-term prognosis remained to be observed. CONCLUSIONS: This study reported the clinical and molecular features of the first non-Caucasian patient with IHPRF3 arising from a novel homozygous TBCK mutation, which provided a novel molecular marker for the definite diagnosis of IHPRF3 patients and for its genetic counseling and prenatal diagnosis in the affected families.

A new strategy for the fabrication of a flexible and highly sensitive capacitive pressure sensor.

The development of flexible capacitive pressure sensors has wide application prospects in the fields of electronic skin and intelligent wearable electronic devices, but it is still a great challenge to fabricate capacitive sensors with high sensitivity. Few reports have considered the use of interdigital electrode structures to improve the sensitivity of capacitive pressure sensors. In this work, a new strategy for the fabrication of a high-performance capacitive flexible pressure sensor based on MXene/polyvinylpyrrolidone (PVP) by an interdigital electrode is reported. By increasing the number of interdigital electrodes and selecting the appropriate dielectric layer, the sensitivity of the capacitive sensor can be improved. The capacitive sensor based on MXene/PVP here has a high sensitivity (~1.25 kPa-1), low detection limit (~0.6 Pa), wide sensing range (up to 294 kPa), fast response and recovery times (~30/15 ms) and mechanical stability of 10000 cycles. The presented sensor here can be used for various pressure detection applications, such as finger pressing, wrist pulse measuring, breathing, swallowing and speech recognition. This work provides a new method of using interdigital electrodes to fabricate a highly sensitive capacitive sensor with very promising application prospects in flexible sensors and wearable electronics.

Prediction of 2D ferromagnetism and monovalent europium ions in EuBr/graphene heterojunctions.

Europium, one of the rare-earth elements, exhibits +2 and +3 valence states and has been widely used for the magnetic modification of materials. Based on density functional theory calculations, we predicted 2D EuBr/graphene heterojunctions to exhibit metallicity, huge intrinsic-ferromagnetism nearly 7.0 µB per Eu and the special monovalent Eu ions. Electron localization function (ELF), difference charge densities and Bader charge analyses demonstrated that there are cation-π interactions between the EuBr films and graphene. Graphene works as a substrate to enable the stability of EuBr monolayer crystals, where EuBr plays an important role to yield ferromagnetism and enhance metallicity in the heterojunctions. Monte Carlo simulations were used to estimate a Curie temperature of about 7 K, which, together with magnetic configurations, can be further modulated by external strains and charge-carrier doping. In general, our theoretical work predicts the properties of novel 2D ferromagnetic EuBr/graphene heterojunctions, suggesting the possibility of combining 2D intrinsic-ferromagnetic metal halide crystals and graphene, and opening up a new perspective in next-generation electronic, spintronic devices and high-performance sensors.

Structural tuning for enhanced magnetic performance by Y substitution in FeB-based metallic glasses.

Despite the compositional analogue to Fe71B17(NbYZr)12 metallic glass, the Fe71B17Y12 metallic glass has a saturated magnetization of Ca 108 emu g-1, more than 5 times of that in Fe71B17(NbYZr)12 (20 emu g-1). The structural origin for such significant difference in magnetic performance was investigated by x-ray absorption fine structure spectra and ab initio molecular dynamics (AIMD) simulations including simulated pair-correlation function (PCF) and Voronoi tessellation. Based on the Heisenberg model of magnetism, the narrow distribution of Fe-Fe bonds with larger distances accounts for a large Fe moment of 2.0 µ B in Fe71B17Y12, while the broad distribution of Fe-Fe bonds leads to ferrimagnetic couplings which result in the small net Fe moment of 0.45 µ B in Fe71B17(NbYZr)12. This work emphasizes how the substitution of analogous 4d transition metals induces a significantly different magnetism, which sheds lights on the development of new magnetic metallic glasses with both a promising magnetic performance and larger glass forming ability.