A Tungsten Deep Potential with High Accuracy and Generalization Ability based on a Newly Designed Three-body Embedding Formalism

Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD)simulations reveal the atomisttic scale mechanisms, so they are crucial for the understanding ofthe macroscopic property deterioration of tungsten under harsh and complex service environment.The interatomic potential used in the MD simulations is required to accurately describe a widespectrum of relevant defect properties, which is by far challenging to the existing interatomicpotentials. In this paper, we propose a new three-body embedding descriptor and hybridize it intothe Deep-Potential (DP) framework, an end-to-end deep learning interatomic potential model.Trained with the dataset generated by a concurrent learning method, the potential model fortungsten, named by DP-HYB, is able to accurately predict a wide range of properties includingelastic constants, the formation energies of free surfaces, grain boundaries, point defects and defectclusters, stacking fault energies, the core structure of screw dislocation, the energy barrier and thetransition path of the screw dislocation migration. Since most of the properties are not explicitlyincluded in the training dataset, the strong generalizability of the DP-HYB model indicates thatit is a good candidate for the atomistic simulations of tungsten property deterioration, especiallythose involving the mechanical property changing under the harsh service environment

Sequentially reinforced additive coating for transparent and durable superhydrophobic glass

Now that there are various routes to prepare superhydrophobic surfaces for self-cleaning, anti-icing, liquid collecting, etc., attentions are moving toward low-cost upscaling of routes and increasing the reliability for actual applications. However, the required micro–nano structures for superhydrophobicity are light scattering and very vulnerable to abrasion. This intrinsically conflicts with the transparency and durability of superhydrophobic glass, which are the major barriers for its commercialization. In this study, we present a novel sequentially reinforced additive coating (SRAC) process to realize robust and transparent micro–nano structured film with tough intergranular sintering. A benign aqueous-based ink with poly(furfuryl alcohol) (PFA) and silica species is carefully designed and sprayed on glass to enable self-phase separation and morphology construction. The coatings reach the static contact angle (SCA) for water over 166° and withstand a 6H pencil scratching, the cross-cut test, and sand abrasion. Moreover, we also performed a 90 day outdoor performance test and the glass maintained superhydrophobicity with an SCA of 154°. These results provide a low-cost waterborne ink formula, and the high throughput and upscalable SRAC process could be a convenient technology for the fabrication of large area, robust superhydrophobic coatings

Comprehensive studies of biological characteristics, phytochemical profiling, and antioxidant activities of two local citrus varieties in China

Citrus is widely grown all over the world, and citrus fruits have long been recognized for their nutritional and medical value for human health. However, some local citrus varieties with potentially important value are still elusive. In the current study, we elucidated the biological characteristics, phylogenetic and phytochemical profiling, antioxidants and antioxidant activities of the two local citrus varieties, namely Zangju and Tuju. The physiological and phylogenetic analysis showed that Zangju fruit has the characteristics of wrinkled skin, higher acidity, and phylogenetically closest to sour mandarin Citrus sunki, whereas, Tuju is a kind of red orange with vermilion peel, small fruit and high sugar content, and closely clustered with Citrus erythrosa. The phytochemical analysis showed that many nutrition and antioxidant related differentially accumulated metabolites (DAMs) were detected in the peel and pulp of Zangju and Tuju fruits. Furthermore, it was found that the relative abundance of some key flavonoids and phenolic acids, such as tangeritin, sinensetin, diosmetin, nobiletin, and sinapic acid in the peel and pulp of Zangju and Tuju were higher than that in sour range Daidai and satsuma mandarin. Additionally, Zangju pulp and Tuju peel showed the strongest ferric reducing/antioxidant power (FRAP) activity, whereas, Tuju peel and pulp showed the strongest DPPH and ABTS free radical scavenging activities, respectively. Moreover, both the antioxidant activities of peel and pulp were significantly correlated with the contents of total phenols, total flavonoids or ascorbic acid. These results indicate that the two local citrus varieties have certain nutritional and medicinal value and potential beneficial effects on human health. Our findings will also provide an important theoretical basis for further conservation, development and medicinal utilization of Zangju and Tuju

A Spin-dependent Machine Learning Framework for Transition Metal Oxide Battery Cathode Materials

Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However, the challenge arises when dealing with complex transition metal (TM) oxide cathode materials, as multiple possibilities of d-orbital electrons localization often lead to convergence to different spin states (or equivalently local minimums with respect to the spin configurations) after ab initio self-consistent-field calculations, which causes a significant obstacle for training MLPs of cathode materials. In this work, we introduce a solution by incorporating an additional feature - atomic spins - into the descriptor, based on the pristine deep potential (DP) model, to address the above issue by distinguishing different spin states of TM ions. We demonstrate that our proposed scheme provides accurate descriptions for the potential energies of a variety of representative cathode materials, including the traditional Li$_x$TMO$_2$ (TM=Ni, Co, Mn, $x$=0.5 and 1.0), Li-Ni anti-sites in Li$_x$NiO$_2$ ($x$=0.5 and 1.0), cobalt-free high-nickel Li$_x$Ni$_{1.5}$Mn$_{0.5}$O$_4$ ($x$=1.5 and 0.5), and even a ternary cathode material Li$_x$Ni$_{1/3}$Co$_{1/3}$Mn$_{1/3}$O$_2$ ($x$=1.0 and 0.67). We highlight that our approach allows the utilization of all ab initio results as a training dataset, regardless of the system being in a spin ground state or not. Overall, our proposed approach paves the way for efficiently training MLPs for complex TM oxide cathode materials

Proanthocyanidins-induced horizontal arrangement poly(vinyl alcohol)/graphene composites with enhanced mechanical properties

A green approach is employed to prepare mechanically enhanced composites by adding noncovalently proanthocyanidin (PC)‐modified graphene (PC‐rGO) into poly(vinyl alcohol) (PVA). Ascorbic acid (AA) is used as the reducing agent, and PC is used as a dispersant to synthesize low‐defect and fully dispersed graphene. After static treatment, the PC‐rGO sheets in the composite form a horizontally arranged structure. Compared with neat PVA, the Young's modulus of the graphene‐modified composites is significantly enhanced by approximately 79.3% with incorporation of 0.9 wt% PC‐rGO. The composites incorporated with GO or AA‐rGO (without PC) have randomly distributed GO structures and apparent rGO agglomeration, resulting in a weaker mechanical property. The dispersibility, degree of defects, distribution state of graphene, and interactions with the polymer matrix are directly related to the final mechanical performance. This new approach to mechanically enhance graphene‐embedded PVA composites provides the possibility for large‐scale production of graphene‐reinforced composite materials

Efficient gas adsorption using superamphiphobic porous monoliths as the under-liquid gas-conductive circuits

The gas–liquid membrane contactor forms a gas–solid–liquid interface and has a high potential for the applications in gas adsorption, catalysis, energy exchange, and so on. Porous superhydrophobic membranes show a great gas separation/adsorption ability. However, the complicated device architecture and the durability issue are normally concerned especially for the continuous circulation of gas and liquid. In this work, we present a free-standing gas-conductive circuit simply formed by connecting the superamphiphobic porous monoliths (SAPMs) to achieve an efficient under-liquid gas adsorption. The porous worm-like SAPM is prepared with low-temperature expandable graphite and polyvinylidenefluoride, exhibiting superamphiphobicity and superaerophilicity after fluoridation. The as-made SAPM circuits can be used as a reliable gas conductor under numerous liquids, such as water, alkaline, acidic, and oily solutions. In this work, the CO2 adsorption capacities of the SAPM circuits are evaluated under NaOH and methyldiethanolamine solutions and the mass transfer rate can reach up to 9.61 mmol m–2 s–1. Moreover, the effective human blood oxygenation process is also demonstrated using SAPM circuits. Thus, the reported SAPM provides an alternative gas–liquid exchanging method and the simplified process could be of great benefit to the cost-effectively large-scale CO2 capture or gas exchanging applications

Ionic liquid stabilized perovskite solar modules with power conversion efficiency exceeding 20%

Metal-halide perovskite solar cells (PSCs) exhibit outstanding power conversion efficiencies (PCEs) when fabricated as mm-sized devices, but creation of high-performing large-area modules that are stable on a sufficiently long timescale still presents a significant challenge. Herein, the quality of large-area perovskite film is improved by using ionic liquid additives via forming a new Pb-N bonding between the ionic liquid and Pb2+. This new bond can be modulated by a critical screening of the anion structure of the ionic liquid. The selected ionic liquid effectively reduces the defects of the perovskite films and markedly elongate their carrier lifetimes. As a result, a champion PCE of 24.4% for small-area (0.148 cm2) devices and 20.4% for larger-area (10.0 cm2) modules under AM 1.5G irradiation is achieved. More importantly, the modified devices retain 90% of their peak PCE after aging for 1900 h at 65 ± 5 °C (ISOS-T-1) and 80% after continuous light soaking for 750 h. The non-encapsulated modules maintained 80% of their peak PCE after 1100 h of aging in the air with a relative humidity of 35 ± 5% and temperature of 25 ± 5 °C under dark (ISOS-D-1), showing great potential for future commercialization.This work was financially supported by the National Natural Science Foundation of China (91963209, 52002302, 22075221), the Natural Science Foundation of Hubei Provincial (2020CFB172, 2020CFA087), Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory (XHD2020-001), and the Fundamental Research Funds for the Central Universities (WUT: 2020III032, 2021VA101, 2021IVB038). M.H. acknowledges the support from State Key Laboratory of Advanced Technology for Materials Synthesis and Processing (Wuhan University of Technology) and SRR acknowledges the support from ‘laCaixa’ Foundation (ID 100010434) with fellowship code LCF/BQ/PI20/11760024.Peer reviewe

Lead halide–templated crystallization of methylamine-free perovskite for efficient photovoltaic modules

Upscaling efficient and stable perovskite layers is one of the most challenging issues in the commercialization of perovskite solar cells. Here, a lead halide–templated crystallization strategy is developed for printing formamidinium (FA)–cesium (Cs) lead triiodide perovskite films. High-quality large-area films are achieved through controlled nucleation and growth of a lead halide•N-methyl-2-pyrrolidone adduct that can react in situ with embedded FAI/CsI to directly form α-phase perovskite, sidestepping the phase transformation from δ-phase. A nonencapsulated device with 23% efficiency and excellent long-term thermal stability (at 85°C) in ambient air (~80% efficiency retention after 500 hours) is achieved with further addition of potassium hexafluorophosphate. The slot die–printed minimodules achieve champion efficiencies of 20.42% (certified efficiency 19.3%) and 19.54% with an active area of 17.1 and 65.0 square centimeters, respectively