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Abstract Hybrid density functional calculations are essential for accurate description of electronic structure, yet their widespread use is restricted by the substantial computational cost. Here we develop DeepH-hybrid, a deep equivariant neural network method for learning the hybrid-functional Hamiltonian as a function of material structure, which circumvents the time-consuming self-consistent field iterations and enables the study of large-scale materials with hybrid-functional accuracy. Our extensive experiments demonstrate good reliability as well as effective transferability and efficiency of the method. As a notable application, DeepH-hybrid is applied to study large-supercell Moiré-twisted materials, offering the first case study on how the inclusion of exact exchange affects flat bands in magic-angle twisted bilayer graphene. The work generalizes deep-learning electronic structure methods to beyond conventional density functional theory, facilitating the development of deep-learning-based ab initio methods.

BackgroundDanlou tablets (DLTs) have been widely used to treat coronary heart disease in China. However, the benefits associated with DLT for patients with acute coronary syndrome (ACS) undergoing percutaneous coronary intervention (PCI) in routine practice require further investigation.PurposeTo investigate the effectiveness of DLT in patients with ACS undergoing PCI.MethodsThis multicenter prospective cohort study for patients with ACS undergoing PCI was conducted in 40 centers in mainland China from February 2012 to December 2018. This trial is registered under ChiCTR-OOC-14005552. Patients were assigned to either the DLT group or the conventional medicine (CM) group based on whether they used DLT prior to enrollment. The duration of DLT use (1.5 g, three times a day) was 12 months. The primary endpoint comprised of cardiac death, non-fatal myocardial infarction, and urgent revascularization. Secondary endpoint included rehospitalization owing to ACS, heart failure, stroke, and other thrombotic events. The Seattle Angina Questionnaire (SAQ) was used to assess quality of life (QOL). Primary and secondary endpoints were followed up for 36 months, and the SAQ was followed up for 12 months. The Cox proportional hazards regression model was used to analyze the independent effect of DLT on primary and secondary endpoints. Propensity score matching (PSM) analyses were performed to mitigate bias. Survival estimation was performed using Kaplan–Meier survival curves and log-rank tests in the PSM cohort, and landmark analyses were used for further evaluation of primary and secondary endpoints. Subgroup analyses and interactions confirmed the robustness of the findings. Linear mixed effects models were used to assess the QOL.ResultsOverall, 936 patients were enrolled in this cohort study, of whom 875 completed follow-up. The primary and secondary endpoints had no significantly difference between the DLT and CM groups after Cox proportional hazards models. Kaplan–Meier survival curves and log-rank tests performed in the PSM cohort also found no significant differences between the two groups on primary and secondary endpoints. However, landmark analysis showed significant benefit in the primary endpoint for the DLT group after 200 days (hazard ratio [HR] 0.46, 95% confidence interval [CI] 0.22–0.93, P = 0.03). Landmark analysis also showed a significant benefit in the secondary endpoint in the DLT group within 200 days (HR 0.33, 95% CI 0.15–0.73, P = 0.006). Moreover, DLT improves the SAQ summary score, and scores in the physical limitation, treatment satisfaction, and disease perception domains for patients with ACS undergoing PCI.ConclusionsDLT combined with conventional treatment reduced the risk of the primary endpoint after 200 days and the secondary endpoint within 200 days during the 3-year follow-up. Additionally, DLT can improve the QOL without adverse effects.

Owing to of its freedom from energy inputs, radiative cooling is emerging as a frontier in renewable energy research. Recent advances in nanophotonic structures have enabled scalable passive daytime radiative cooling (PDRC), such as porous polymer films, which can spontaneously reflect solar irradiance and emit heat to the ultra-cold outer space. However, there is still limited fundamental understanding of these nanophotonic structures underlying the cooling effects of these porous polymer-based PDRC films. Hence, we performed optical simulations validated by experiments to quantify how the spatial distribution of nanopores in the polymer film affect its PDRC performance. Our simulation results showed that the influence of spatial distribution of pores on the PDRC performance replies significantly on solar reflectance. A gradient distribution of pores with random pattern can remarkably enhance solar reflectance under direct sunlight up to 153.4 %, while maintaining a slight variation of thermal emittance

Abstract Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different symmetries with rich tunability. For example, in twisted monolayer-bilayer graphene (tMBG) which breaks the C 2z symmetry, transport measurements reveal an asymmetric phase diagram under an out-of-plane electric field, exhibiting correlated insulating state and ferromagnetic state respectively when reversing the field direction. Revealing how the electronic structure evolves with electric field is critical for providing a better understanding of such asymmetric field-tunable properties. Here we report the experimental observation of field-tunable dichotomic electronic structure of tMBG by nanospot angle-resolved photoemission spectroscopy (NanoARPES) with operando gating. Interestingly, selective enhancement of the relative spectral weight contributions from monolayer and bilayer graphene is observed when switching the polarity of the bias voltage. Combining experimental results with theoretical calculations, the origin of such field-tunable electronic structure, resembling either tBLG or twisted double-bilayer graphene (tDBG), is attributed to the selectively enhanced contribution from different stacking graphene layers with a strong electron-hole asymmetry. Our work provides electronic structure insights for understanding the rich field-tunable physics of tMBG.

Abstract The interplay of polarization and magnetism in materials with light can create rich nonlinear magneto-optical (NLMO) effects, and the recent discovery of two-dimensional (2D) van der Waals magnets provides remarkable control over NLMO effects due to their superb tunability. Here, based on first-principles calculations, we reported giant NLMO effects in CrI3-based 2D magnets, including a dramatic change of second-harmonics generation (SHG) polarization direction (90°) and intensity (on/off switch) under magnetization reversal and a 100% SHG circular dichroism effect. We further revealed that these effects could not only be used to design ultra-thin multifunctional optical devices but also to detect subtle magnetic orderings. Remarkably, we analytically derived conditions to achieve giant NLMO effects and proposed general strategies to realize them in 2D magnets. Our work not only uncovers a series of intriguing NLMO phenomena but also paves the way for both fundamental research and device applications of ultra-thin NLMO materials.

Abstract Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is still in its early stage due to challenges posed by the subtle magnetic energy landscape and the difficulty of obtaining training data. Here we introduce a data-efficient neural network architecture to represent density functional theory total energy, atomic forces, and magnetic forces as functions of atomic and magnetic structures. Our approach incorporates the principle of equivariance under the three-dimensional Euclidean group into the neural network model. Through systematic experiments on various systems, including monolayer magnets, curved nanotube magnets, and moiré-twisted bilayer magnets of CrI3, we showcase the method’s high efficiency and accuracy, as well as exceptional generalization ability. The work creates opportunities for exploring magnetic phenomena in large-scale materials systems.

As engineering endeavors push the boundaries of material and design capabilities, the significance of understanding and mitigating fatigue in construction materials becomes paramount. This study specifically investigates the low-cycle fatigue performance of reinforced high-strength concrete (RHSC). Using rigorous data collection, we established a clear link between interpretable machine learning analysis and the fatigue properties of RHSC. A trained model was developed, yielding a straightforward formula tailored to low-cycle fatigue design considerations for RHSC. This model stands as a testament to the potential for marrying traditional engineering practices with advanced statistical techniques. Our results emphasize that, when appropriately applied, regression analysis can be instrumental in enhancing the durability and longevity of RHSC structures exposed to dynamic loadings. This research not only underscores the pivotal role of statistical methods in fatigue design but also champions the broader adoption of such techniques in evolving engineering landscapes.

Abstract Molecular understanding of the solid–liquid interface is challenging but essential to elucidate the role of the environment on the kinetics of electrochemical reactions. Alkali metal cations (M+), as a vital component at the interface, are found to be necessary for the initiation of carbon dioxide reduction reaction (CO2RR) on coinage metals, and the activity and selectivity of CO2RR could be further enhanced with the cation changing from Li+ to Cs+, while the underlying mechanisms are not well understood. Herein, using ab initio molecular dynamics simulations with explicit solvation and enhanced sampling methods, we systematically investigate the role of M+ in CO2RR on Cu surface. A monotonically decreasing CO2 activation barrier is obtained from Li+ to Cs+, which is attributed to the different coordination abilities of M+ with *CO2. Furthermore, we show that the competing hydrogen evolution reaction must be considered simultaneously to understand the crucial role of alkali metal cations in CO2RR on Cu surfaces, where H+ is repelled from the interface and constrained by M+. Our results provide significant insights into the design of electrochemical environments and highlight the importance of explicitly including the solvation and competing reactions in theoretical simulations of CO2RR.

Abstract The classical problem of best thermoelectrics, which was believed originally solved by Mahan and Sofo [Proc. Natl. Acad. Sci. USA 93, 7436 (1996)], is revisited and discussed in the quantum limit. We express the thermoelectric figure of merit (z T) as a functional of electronic transmission probability $${{{\mathcal{T}}}}$$ T by the Landauer–Büttiker formalism, which is able to deal with thermoelectric transport ranging from ballistic to diffusive regimes. We also propose to apply the calculus of variations to search for the optimal $${{{\mathcal{T}}}}$$ T giving the maximal z T. Our study reveals that the optimal transmission probability $${{{\mathcal{T}}}}$$ T is a boxcar function instead of a delta function proposed by Mahan and Sofo, leading to z T exceeding the well-known Mahan–Sofo limit. Furthermore, we suggest realizing the optimal $${{{\mathcal{T}}}}$$ T in topological material systems. Our work defines the theoretical upper limit for quantum thermoelectrics, which is of fundamental significance to the future development of thermoelectrics.

Abstract The marriage of artificial intelligence (AI) and Materials Genome Initiative (MGI) could profoundly change the landscape of modern materials research, leading to a new paradigm of data‐driven and AI‐driven materials discovery. In this perspective, we will give an overview on the central role of AI in the MGI research. In particular, an emerging research field of ab initio AI, which applies state‐of‐the‐art AI techniques to help solve bottleneck problems of ab initio computation, will be introduced. The development of ab initio AI will greatly accelerate high‐throughput computation, promote the construction of large materials database, and open new opportunities for future research of MGI.

Abstract The combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key challenging subject. Here we propose an E(3)-equivariant deep-learning framework to represent density functional theory (DFT) Hamiltonian as a function of material structure, which can naturally preserve the Euclidean symmetry even in the presence of spin–orbit coupling. Our DeepH-E3 method enables efficient electronic structure calculation at ab initio accuracy by learning from DFT data of small-sized structures, making the routine study of large-scale supercells (>104 atoms) feasible. The method can reach sub-meV prediction accuracy at high training efficiency, showing state-of-the-art performance in our experiments. The work is not only of general significance to deep-learning method development but also creates opportunities for materials research, such as building a Moiré-twisted material database.

We generalize the nested Wilson loop formalism, which has been playing an important role in the study of topological quadrupole insulators, to two-dimensional (2D) and 3D nonsymmorphic materials with higher-order topology. In particular, certain 3D Dirac semimetals exhibit 1D higher-order Fermi arc (HOFA) states localizing on hinges where two surfaces meet and connecting the projections of the bulk Dirac points. We discover that the generalized nested Berry phase (gNBP) derived from this formalism is the bulk topological indicator determining the existence or absence of HOFAs, revealing a direct bulk-hinge correspondence in 3D Dirac semimetals. Finally, we study the Dirac semimetals NaCuSe and KMgBi based on first-principles calculations and explicitly show that the change in the gNBP adjacent to the Dirac point corresponds to the termination of HOFAs at the projection of Dirac points on the hinge. Our findings not only improve the understanding of the bulk-hinge correspondence in topological Dirac semimetals but also provide a general formalism for studying the higher-order topology in nonsymmorphic systems.

IntroductionIn patients with coronary artery disease (CAD) and chronic kidney disease (CKD) undergoing percutaneous coronary intervention (PCI), whether short-term dual antiplatelet therapy (DAPT) followed by P2Y12 inhibitors confers benefits compared with standard DAPT remains unclear. This study aimed to assess the efficacy and safety of 1–3 months of DAPT followed by P2Y12 monotherapy in patients with CAD and CKD undergoing PCI.MethodsPubMed, Embase, and the Cochrane Library were searched to identify randomized controlled trials (RCTs) comparing the P2Y12 inhibitor monotherapy after a 1–3 months DAPT vs. DAPT in patients with CAD and CKD after PCI. The primary outcome was the incidence of major adverse cardiovascular events (MACEs), defined as a composite of all-cause mortality, myocardial infarction, stent thrombosis, target-vessel revascularization, and stroke. The safety outcome was the major bleeding events, defined as a composite of TIMI major bleeding or Bleeding Academic Research and Consortium (BARC) type 2, 3, or 5 bleeding. The pooled risk ratios (RRs) with 95% confidence intervals (CIs) were calculated with a fixed- or random-effects model depending on the heterogeneity among studies.ResultsFour RCTs including 20,468 patients (2,833 patients with CKD and 17,635 without CKD) comparing P2Y12 inhibitor monotherapy with DAPT were included in our meta-analysis. Patients with CAD and CKD had higher risk of ischemic and bleeding events. P2Y12 inhibitor monotherapy after 1–3 months of DAPT significantly reduced the risk of major bleeding compared to DAPT in CKD patients (RR: 0.69, 95% CI: 0.51–0.95, P = 0.02) and non-CKD patients (RR: 0.66, 95% CI: 0.49–0.89, P = 0.01). No significant difference regarding MACEs between P2Y12 inhibitor monotherapy and DAPT was found in CKD patients (RR: 0.88, 95% CI: 0.59–1.31, P = 0.53) and non-CKD (RR: 0.91, 95% CI: 0.79–1.04, P = 0.17).ConclusionP2Y12 inhibitor monotherapy after 1–3 months of DAPT was an effective strategy for lowering major bleeding complications without increasing the risk of cardiovascular events in patients with CAD and CKD undergoing PCI as compared with DAPTSystematic review registrationhttps://www.crd.york.ac.uk/PROSPERO/, CRD42022355228.

Atomically precise boundaries of two-dimensional crystals can play host to novel electronic properties. Here, the authors identify distinct one dimensional electronic states corresponding to different atomically sharp edge terminations of monolayer 1H-NbSe2 and, as a result, the intrinsic charge density wave in the material is reconstructed into a stripe ordering near the crystal edge.

Nature-inspired design motifs have contributed to the development of advanced materials. Here the authors present a segmental design motif to realize a compression-resisting lightweight mechanical metamaterial with a progressive failure behavior and rotational degree of freedom.

Abstract With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry, and biology. While existing machine learning models have yielded superior performances in many occasions, most of them model and process molecular systems in terms of homogeneous graph, which severely limits the expressive power for representing diverse interactions. In practice, graph data with multiple node and edge types is ubiquitous and more appropriate for molecular systems. Thus, we propose the heterogeneous relational message passing network (HermNet), an end-to-end heterogeneous graph neural networks, to efficiently express multiple interactions in a single model with ab initio accuracy. HermNet performs impressively against many top-performing models on both molecular and extended systems. Specifically, HermNet outperforms other tested models in nearly 75%, 83% and 69% of tasks on revised Molecular Dynamics 17 (rMD17), Quantum Machines 9 (QM9) and extended systems datasets, respectively. In addition, molecular dynamics simulations and material property calculations are performed with HermNet to demonstrate its performance. Finally, we elucidate how the design of HermNet is compatible with quantum mechanics from the perspective of the density functional theory. Besides, HermNet is a universal framework, whose sub-networks could be replaced by other advanced models.

Background: Duzhong [DZ (Eucommia ulmoides Oliv.)] is regarded as a traditional Chinese medicine with a history dating back more than 2000 years. This herb is considered a nourishing herb in China and is commonly used as a tonic to strengthen muscles and bones, nourish the kidneys and liver, and soothe miscarriages. Moreover, there is evidence that DZ is capable of regulating blood pressure (BP), and several compounds isolated from DZ have been shown to have a BP-lowering effect. Quanduzhong capsules contain an extract of DZ [Eucommia ulmoides Oliv. (Eucommiaceae; Eucommiae cortex)] that is effective in treating hypertension. This multicenter, randomized, double-blind, placebo-controlled clinical trial sought to evaluate the clinical efficacy of Quanduzhong capsules in the treatment of low-to-moderate risk grade 1 hypertension patients.Materials and methods: A total of 60 patients from 3 centers with documented low-to-moderate risk grade 1 hypertension were randomly assigned in a 1:1 ratio to the test group or the control group. After a 1 week lead-in period using sham Quanduzhong capsules, all patients who met the entry criteria (29 cases in the test group and 29 cases in the control group) entered the 4 week test period. The test group took Quanduzhong capsules, and the control group continued to take sham Quanduzhong capsules. The primary endpoints [24-h mean systolic blood pressure (SBP) and diastolic blood pressure (DBP) determined via 24-h ambulatory blood pressure monitoring (ABPM); office SBP and DBP] and secondary endpoints [mean arterial pressure; mean pulse; daytime mean SBP and DBP; nocturnal mean SBP and DBP; SBP and DBP load; area under the blood pressure (BP) curve; morning peak BP; early morning SBP and DBP; smoothness index of SBP and DBP; 24 h BP mean coefficient of variation (CV); percentage of patients with circadian restoration in ABPM; home BP; quality of life evaluated by WHO Quality of Life-BREF questionnaire; grading and quantitative evaluation of hypertension symptoms; values of plasmatic renin activity, angiotensin II, aldosterone, β-2 microglobulin and homocysteine] were assessed following the treatment. Drug-related adverse events and adverse drug reactions were also compared.Results: After a 4 week test period, a significant difference in the DBP CV between the two groups was observed (−2.49 ± 4.32 vs. 0.76 ± 4.3; p < .05). Moreover, the mean office SBP change was −7.62 ± 9.32 mmHg, and the mean DBP change was −4.66 ± 6.03 (p < .05). Among the three subjects with abnormal homocysteine levels in the test group, homocysteine levels decreased by 6.23 ± 9.15 μmol/L after treatment. No differences were observed between the two groups in any other indicators. After 4 weeks of treatment, there were no significant differences between the groups in terms of safety indicators (p > .05). No abnormal vital signs (except BP) or severe liver or renal function impairment were observed during the treatment periods; in addition, adverse events and drug reactions were mild.Conclusion: Treatment with Quanduzhong capsules reduced office SBP and DBP as well as DBP CV determined by 24-h ambulatory BP monitoring in patients with grade 1 hypertension at low-to-moderate risk.Clinical Trial Registration:https://www.chictr.org.cn/showproj.aspx?proj=32531, identifier ChiCTR1900021699.

Calcium-silicate-hydrate is the main component of cement, and controlling its structure is vital to its properties. Here, graphene oxide is used to constrain the growth and optimize the assembly of calcium-silicate-hydrate, substantially improving its strength and durability.

In this study, the role of Sly-miR171e on post-harvest cold tolerance of tomato fruit was researched. The results showed that overexpression of Sly-miR171e (miR171e-OE) promoted postharvest chilling injury (CI) of tomato fruit at the mature red (MR) and mature green (MG) stage. Contrasted with the wild type (WT) and miR171e-OE fruit, the knockdown of Sly-miR171e (miR171e-STTM) showed a lower CI index, lower hydrogen peroxide (H2O2) content, and higher fruit firmness after harvest. In the fruit of miR171e-STTM, the expression level of GRAS24, CBF1, GA2ox1, and COR, and the GA3 content were ascended, while the expression levels of GA20ox1 and GA3ox1 were descended. The research demonstrated that CI in tomato fruit was alleviated at low temperature storage by silencing Sly-miR171e with short tandem target mimic (STTM) technology. Furthermore, it also provided helpful information for genetic modification of miR171e and control of CI in the postharvest fruit.

Diet is a major driver of the structure and function of the gut microbiota, which influences the host physiology. Alcohol abuse can induce liver disease and gut microbiota dysbiosis. Here, we aim to elucidate whether the well-known traditional health food Goji berry targets gut microbiota to prevent liver injury induced by acute alcohol intake. The results showed that Goji supplementation for 14 days alleviated acute liver injury as indicated by lowering serum aspartate aminotransferase, alanine aminotransferase, pro-inflammatory cytokines, as well as lipopolysaccharide content in the liver tissue. Goji maintained the integrity of the epithelial barrier and increased the levels of butyric acid in cecum contents. Furthermore, we established the causal relationship between gut microbiota and liver protection effects of Goji with the help of antibiotics treatment and fecal microbiota transplantation (FMT) experiments. Both Goji and FMT-Goji increased glutathione (GSH) in the liver and selectively enriched the butyric acid-producing gut bacterium Akkermansia and Ruminococcaceae by using 16S rRNA gene sequencing. Metabolomics analysis of cecum samples revealed that Goji and its trained microbiota could regulate retinoyl β-glucuronide, vanillic acid, and increase the level of glutamate and pyroglutamic acid, which are involved in GSH metabolism. Our study highlights the communication among Goji, gut microbiota, and liver homeostasis.

Background: T-cell acute lymphoblastic leukemia (T-ALL) is a kind of aggressive hematological cancer, and the PI3K/Akt/mTOR signaling pathway is activated in most patients with T-ALL and responsible for poor prognosis. 20(S)-Ginsenoside Rh2 (20(S)-GRh2) is a major active compound extracted from ginseng, which exhibits anti-cancer effects. However, the underlying anticancer mechanisms of 20(S)-GRh2 targeting the PI3K/Akt/mTOR pathway in T-ALL have not been explored. Methods: Cell growth and cell cycle were determined to investigate the effect of 20(S)-GRh2 on ALL cells. PI3K/Akt/mTOR pathway–related proteins were detected in 20(S)-GRh2–treated Jurkat cells by immunoblotting. Antitumor effect of 20(S)-GRh2 against T-ALL was investigated in xenograft mice. The mechanisms of 20(S)-GRh2 against T-ALL were examined by cell proliferation, apoptosis, and autophagy. Results: In the present study, the results showed that 20(S)-GRh2 decreased cell growth and arrested cell cycle at the G1 phase in ALL cells. 20(S)-GRh2 induced apoptosis through enhancing reactive oxygen species generation and upregulating apoptosis-related proteins. 20(S)-GRh2 significantly elevated the levels of pEGFP-LC3 and autophagy-related proteins in Jurkat cells. Furthermore, the PI3K/Akt/mTOR signaling pathway was effectively blocked by 20(S)-GRh2. 20(S)-GRh2 suppressed cell proliferation and promoted apoptosis and autophagy by suppressing the PI3K/Akt/mTOR pathway in Jurkat cells. Finally, 20(S)-GRh2 alleviated symptoms of leukemia and reduced the number of white blood cells and CD3 staining in the spleen of xenograft mice, indicating antitumor effects against T-ALL in vivo. Conclusion: These findings indicate that 20(S)-GRh2 exhibits beneficial effects against T-ALL through the PI3K/Akt/mTOR pathway and could be a natural product of novel target for T-ALL therapy.

Cereal vinegar sediment (CVS) is a natural precipitate formed during the aging process of traditional grain vinegar. It has been used as Chinese traditional medicine, while its composition and function are reported minimally. In this study, we measured CVS in terms of saccharide, protein, fat and water content, and polyphenol and flavonoid content. Furthermore, we determined the amino acids, organic acids, and other soluble metabolites in CVS using reverse-phase high-performance liquid chromatography (RP-HPLC), HPLC, and liquid chromatography with tandem mass spectrometry (LC-MS/MS) platforms. The hepatoprotective effect of CVS was evaluated in acute CCl4-induced liver injury mice. Administration of CVS for 7 days prior to the CCl4 treatment can significantly decrease liver alanine aminotransferase (ALT) and aspartate aminotransferase (AST) levels and reactive oxygen species (ROS) levels, compared with those in the hepatic injury model group. The gut microbiota was changed by CCl4 administration and was partly shifted by the pretreatment of CVS, particularly the Muribaculaceae family, which was increased in CVS-treated groups compared with that in the CCl4 administration group. Moreover, the abundances of Alistipes genus and Muribaculaceae family were correlated with the liver ALT, AST, and malondialdehyde (MDA) levels. Our results illustrated the composition of CVS and its hepatoprotective effect in mice, suggested that CVS could be developed as functional food to prevent acute liver injury.

Chilling injury is a physiological disorder affecting the quality of carambola fruit. In the present study, the effect of exogenous γ-aminobutyric acid (GABA) on CI development in carambola fruit during storage at 4°C for 15 days was investigated. The results showed that 2.5-mM GABA reduced CI index, maintained pericarp lightness, and decreased the electrolyte leakage (EL) and malondialdehyde content (MDA) while increased the superoxide dismutase (SOD), peroxidase (POD), and catalase (CAT) enzyme activities. Endogenous GABA content was significantly higher in the treated fruit than in the control fruit during the whole storage. Besides, the treatment promoted the accumulation of proline and ascorbic acid (AsA) under chilling stress. Compared to the control, GABA-treated fruit exhibited a higher activity of phenylalanine ammonia-lyase (PAL) and total phenolic compounds, and a lower activity of polyphenol oxidase (PPO). In addition, the Safranin O/fast green staining revealed via microscopic images that the GABA treatment reduced the cell walls degradation of carambola fruit. Moreover, the results displayed a lower activity of phospholipase D (PLD) and lipoxygenase (LOX) enzymes, which coincided with a higher content of oleic acid (C18:1), linoleic acid (C18:2n6), and α-linolenic acid (C18:3n3) after 15 days of treatment, leading to the maintenance of the integrity and prevention of the membrane of the rapid softening of carambola fruit. The findings of the present work showed particularly new insights into the crosstalk between GABA and fatty acids. GABA might preserve the pericarp of carambola fruit by increasing the content of the unsaturated fatty acid (UFA) γ-linolenic acid and reducing the saturated fatty acid (SFA) such as caproic acid (C6:0), caprylic acid (C8:0), myristic acid (C14:0), and palmitic acid (C16:0) progressively. GABA can be used as an appropriate postharvest technology for improving the quality of carambola fruit during low-temperature storage.

Abstract Cross‐linked polyethylene glycol‐based resin (c‐PEGR) is constructed by a ring‐opening reaction of polyethylene glycol diglycidyl ether (PEGDE) with epoxy groups and polyether amine (PEA) with amino groups. By confining the hydroxyl groups with inferior oxidative stability to the c‐PEGR backbone, the oxidation potential of the PEG‐based polymer material with reduced reactivity is boosted to 4.36 V. The c‐PEGR based gel electrolyte shows excellent flexibility, lithium‐ion transport, lithium compatibility, and enhanced oxidation stability, and is successfully applied to a 4.35 V lithium cobaltate (LCO)||lithium (Li) battery system. A quasi‐static linear scanning voltammetry (QS‐LSV) method is proposed for the first time to accurately measure the oxidation potential and electrochemical stability window of materials with low conductivities such as polymers, which possesses the advantages of high accuracy and short test time. This work provides new insights and research techniques for selecting polymer electrolytes for high‐voltage flexible lithium‐ion batteries (LIBs).

The industrial agitator tank is a widely used equipment in the chemical industry for the production of the chemical reagents. The high-performance agitator tank controller is critical to increase its productivity. In this paper, we propose an agitator tank controller based on a neural dynamics method with a shorter error-converging time in comparison with the existing methods. In addition, the controller also has a strong capability to reject perturbations. Furthermore, the superiority of the proposed agitator tank controller is theoretically analyzed. Ultimately, computer simulations synthesized by the proposed agitator tank controller are conducted. The numerical results validate the superior performance of the proposed controller.

Vinegar has been widely used as acidic condiment worldwide for thousands of years. Vinegar contains various nutrients and bioactive components, which are brewed by liquid-state and solid-state fermentation techniques. This review highlights the nutrients and bioactive components in different types of vinegars and their functional properties. Nutrients in vinegar include amino acids, sugars, vitamins, and minerals. The functions of these nutrients were providence energy, regulation of cell metabolism regulation, immunoregulation, antioxidation, anticoagulation and improvement of brain development. In addition, the bioactive components in vinegar include organic acids, polyphenols, melanoidins, and tetramethylpyrazine, which have the functions of antioxidative activity, regulation of lipid metabolism, liver protection, blood pressure and glucose control, anti-fatigue and anti-tumor. However, further studies are needed to explore the novel functional compounds in vinegars and their molecular mechanisms on health benefits in future.

Shanxi aged vinegar (SAV), as a natural functional ingredient, exhibits high antioxidant activities. This study aimed to investigate the protective effects of SAV on ethanol-induced liver injury and elucidate the underlying molecular mechanisms. The results showed that SAV attenuated ethanol-induced hepatotoxicity by restoring cell viability in LO2 cells, relieving the pathological changes in mice livers and reducing elevated liver enzymes. In addition, SAV (2.500 mL/kg b.w.) significantly decreased ethanol-induced reactive oxygen species (ROS) generation, which subsequently inhibited cell apoptosis and malonaldehyde (MDA) levels and reversed depletion of antioxidative defense system in mice livers. Furthermore, SAV ameliorated ethanol-induced oxidative stress and inflammation by down-regulating the expression of cytochrome P450 2E1 (CYP2E1) enzyme and NADPH oxidase. These data suggest that SAV, a health-promoting antioxidant food, exhibits hepatoprotective effects. The hepatoprotective mechanisms of SAV were associated with alleviation of ethanol-induced oxidative stress through inhibiting CYP2E1 enzyme and NADPH oxidase activities.

Whether the spin-degenerate counterpart of Lorentz-violating Weyl fermions, the Dirac fermions, can be realized remains as an open question. Here, Yan et al. report experimental evidence of such type-II Dirac fermions in bulk PtTe2 single crystal with a pair of strongly tilted Dirac cones.

Abstract We here predict by ab initio calculations phonon-mediated high-T c superconductivity in hole-doped diamond-like cubic crystalline hydrocarbon K 4-CH (space group I21/3). This material possesses three key properties: (i) an all-sp 3 covalent carbon framework that produces high-frequency phonon modes, (ii) a steep-rising electronic density of states near the top of the valence band, and (iii) a Fermi level that lies in the σ-band, allowing for a strong coupling with the C-C bond-stretching modes. The simultaneous presence of these properties generates remarkably high superconducting transition temperatures above 80 K at an experimentally accessible hole doping level of only a few percent. These results identify a new extraordinary electron-phonon superconductor and pave the way for further exploration of this novel superconducting covalent metal.

Spin polarization in non-magnetic solids has mainly been limited to non-centrosymmetric materials. Here, the authors identify a helical spin texture in the centrosymmetric semiconductor platinum diselenide, and suggest it arises from a local dipole induced Rashba effect rather than the usual spin-splitting.

Shanxi aged vinegar, a traditional fermented food, has beneficial effects on human health. Shanxi aged vinegar extract (SAVE) is rich in antioxidant components, which can prevent free radical-induced diseases. In the present study, we investigated the protective effects and molecular mechanisms of SAVE on oxidative stress-induced liver damage in vitro and in vivo. The results showed that SAVE attenuated H2O2-induced cytotoxicity and exhibited protective activity in hepatocyte by inhibiting reactive oxygen species (ROS) generation and cell apoptosis. In addition, SAVE alleviated CCl4-induced liver damage in mice through inhibiting cytochrome P450 2E1 (CYP2E1) expression, ROS generation and production of malondialdehyde (MDA), 4-hydroxyalkenals (4-HNE) and 8-hydroxy-2′-deoxyguanosine (8-OHdG). Moreover, SAVE protected against oxidative stress-induced liver damage by elevating antioxidant enzymes activities and glutathione level and upregulating Nrf2-antioxidant response element (ARE) pathway. The findings suggest that SAVE exhibits hepatoprotective effect and could be a potential alternative for hepatic oxidative damage.

The mechanical behavior of aluminum honeycombs subjected to quasi-static combined compression-shear loading was experimentally investigated. Two different deformation patterns were observed, deforming cell walls non-inclined (Mode I) and inclined (Mode II) respectively. For the first time, normal and shear forces of honeycombs deforming in Mode II were measured directly using a tri-axial load cell. It was found that the shear force behavior was very different for Modes I and II, with a negative shear force being observed for Mode II, which was not previously reported. Three aluminum hexagonal honeycombs with different cell configurations (cell size and wall thickness) were tested at two loading velocities of 5 × 10−4 and 5 × 10−3 m/s, three loading angles of 15°, 30° and 45°, in the two plane orientations, respectively. The effects of loading velocity, loading angle and loading plane were discussed in detail. An empirical model specifically revealing the effect of loading angle on normal plateau stress was proposed. Initial yield surface was estimated and was found to take the form of an ellipse envelop in the stress space. Keywords: Aluminum hexagonal honeycombs, Combined compression-shear, Quasi-static, Tri-axial load cell, Normal and shear forces

Efficient control of phonons is crucial to energy-information technology, but limited by the lacking of tunable degrees of freedom like charge or spin. Here we suggest to utilize crystalline symmetry-protected pseudospins as new quantum degrees of freedom to manipulate phonons. Remarkably, we reveal a duality between phonon pseudospins and electron spins by presenting Kramers-like degeneracy and pseudospin counterparts of spin-orbit coupling, which lays the foundation for “pseudospin phononics”. Furthermore, we report two types of three-dimensional phononic topological insulators, which give topologically protected, gapless surface states with linear and quadratic band degeneracies, respectively. These topological surface states display unconventional phonon transport behaviors attributed to the unique pseudospin-momentum locking, which are useful for phononic circuits, transistors, antennas, etc. The emerging pseudospin physics offers new opportunities to develop future phononics.

Recent advances in tuning electronic, magnetic, and topological properties of two-dimensional (2D) magnets have opened a new frontier in the study of quantum physics and promised exciting possibilities for future quantum technologies. In this study, we find that the dual-gate technology can well tune the electronic and topological properties of antiferromagnetic (AFM) even septuple-layer (SL) MnBi_{2}Te_{4} thin films. Under an out-of-plane electric field that breaks PT symmetry, the Berry curvature of the thin film could be engineered efficiently, resulting in a huge change of anomalous Hall (AH) signal. Beyond the critical electric field, the double-SL MnBi_{2}Te_{4} thin film becomes a Chern insulator with a high Chern number of 3. We further demonstrate that such 2D material can be used as an AFM switch via electric-field control of the AH signal. These discoveries inspire the design of low-power memory prototypes for future AFM spintronic applications.

Zhenjiang aromatic vinegar (ZAV) is a kind of traditional fermented food worldwide. In this study, the changes of physicochemical properties, total phenolic content (TPC), total flavonoid content (TFC), and total antioxidant activity (TAA) were evaluated during the brewing process of ZAV. In addition, the correlation between phenolic compound contents and antioxidant activities was investigated during the aging process (AP) of ZAV. The results showed that total acids, non-volatile acids, and amino nitrogen increased gradually during the brewing process. Reducing sugar decreased sharply at the early fermentation stage and then increased during the AP. Meanwhile, TPC, TFC, and TAA kept a very low level at the stage of alcohol fermentation (AF), and increased to the highest level at the sixth year of the AP. TAA has a high positive correlation with TPC and TFC during the brewing process of ZAV. In addition, the contents of p-hydroxybenzoic acid, vanillic acid, and catechin were higher than other phenolic compounds and reached the highest level at the sixth year of the AP, and were the main composition of phenolic compounds during the AP. Moreover, gallic acid, ferulic acid, and sinapic acid had the higher contribution at the early stage of the AP, and then declined to a lower level. Catechin, vanillic acid, and syringic acid had a higher contribution during the AP. These findings would be helpful in controlling the quality of vinegar and improving its functional properties.

Zhenjiang aromatic vinegar (ZAV) is one of the famous Chinese vinegars, which contains various physicochemical and bioactive compositions. In the present study, physicochemical properties and total antioxidant activity were detected in ZAV samples. The correlation between of organic acids, amino acids, phenolic compounds, and the antioxidant activity of ZAV were explored. The results showed that contents of total acids, soluble solids, reducing sugar and total antioxidant activity in ZAV were increased with aging time, and those in ZAV-5 were the highest. Organic acids and amino acids exhibited weak antioxidant activity, while phenolic compounds had higher antioxidant ability. In addition, amino acids had synergistic effect on the antioxidant activity of phenolic compounds, whereas organic acids inhibited the antioxidant activity of phenolic compounds. Moreover, it was found that phenolic compounds including catechin, vanillic acid and syringic acid showed higher contribution rates to antioxidant activities of mixed phenolic compounds. In conclusion, these findings would provide references to control the antioxidant characteristic of vinegar through regulating the main compositions, and further improve the quality of vinegar production.

Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like the shift current conductivity of monolayer WS _2 , and achieve good agreement with previous calculations. This method bears many similarities to Wannier interpolation, which requires a challenging optimization of Wannier functions due to the conflicting requirements of orthogonality and localization. Although computationally heavier compared to Wannier interpolation, our procedure avoids the construction of Wannier functions and thus enables automated high throughput calculations of linear and nonlinear responses related to electrical, magnetic and optical material properties.

Zhenjiang aromatic vinegar (ZAV) is one of the well-known fermented condiments in China, which is produced by solid-state fermentation. It can be classified into traditional Zhenjiang aromatic vinegar (TZAV) and industrial Zhenjiang aromatic vinegar (IZAV) because of different production methods. The purpose of the study was to evaluate the variations and differences on chemical compositions and antioxidant activities of TZAV and IZAV during the aging process. The proximate composition, organic acids content, total phenolic content (TPC), total flavonoid content (TFC), total antioxidant activity (TAA) and phenolic compounds composition of TZAV and IZAV were detected during the aging process. Organic acids contents, TPC, TFC, TAA and phenolic compounds contents in ZAV were increased during the aging process. Acetic acid, lactic acid and pyroglutamic acid in ZAV were major organic acids. With the extension of aging time, TZAV and IZAV had similar proximate compositions and organic acids content. The values of TPC, TFC and TAA were higher in TZAV than in IZAV when aging is more than 3 years. Rutin and p-coumaric acid were detected in TZAV but not in IZAV. In principal component analysis (PCA), TZAV and IZAV can be divided into two groups according to their phenolic compounds composition. These findings provide references for evaluating TZAV and IZAV on the basis of their characterizations.

The modern semiclassical theory of a Bloch electron in a magnetic field now encompasses the orbital magnetic moment and the geometric phase. These two notions are encoded in the Bohr-Sommerfeld quantization condition as a phase (λ) that is subleading in powers of the field; λ is measurable in the phase offset of the de Haas–van Alphen oscillation, as well as of fixed-bias oscillations of the differential conductance in tunneling spectroscopy. In some solids and for certain field orientations, λ/π are robustly integer valued, owing to the symmetry of the extremal orbit; i.e., they are the topological invariants of magnetotransport. Our comprehensive symmetry analysis identifies solids in any (magnetic) space group for which λ is a topological invariant, as well as the symmetry-enforced degeneracy of Landau levels. The analysis is simplified by our formulation of ten (and only ten) symmetry classes for closed, Fermi-surface orbits. Case studies are discussed for graphene, transition metal dichalcogenides, 3D Weyl and Dirac metals, and crystalline and Z_{2} topological insulators. In particular, we point out that a π phase offset in the fundamental oscillation should not be viewed as a smoking gun for a 3D Dirac metal.

We report thermoelectric transport studies on Bi _2 Se _3 topological insulator thin films with varied thickness grown by molecular beam epitaxy. We find that the Seebeck coefficient and thermoelectric power factor decrease systematically with the reduction of film thickness. These experimental observations can be explained quantitatively by theoretical calculations based on realistic electronic band structure of the Bi _2 Se _3 thin films. This work illustrates the crucial role played by the topological surface states on the thermoelectric transport of topological insulators, and sheds new light on further improvement of their thermoelectric performance.

We present a general method to unfold energy bands of supercell calculations to a primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives a uniform description of unfolding approaches based on various basis sets and therefore should be easy to implement in both tight-binding models and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder and interfacial reconstructions. As a realistic example, we calculate electronic properties of a monolayer FeSe on SrTiO $_{3}$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.

We investigate the physical origin of the existence or absence of Dirac cones in graphynes by combining first-principles calculations with the downfolding method. We clarify that acetylenic linkages (−C≡C−) can be reduced into an effective hopping term between vertex atoms, and thus various graphynes may be described by a unified tight-binding model on a honeycomb lattice, which is topologically equivalent to that of graphene. Critically, whether Dirac cones exist or not in graphynes is determined by the combination of hopping terms. Based on the unified model proposed, two additional graphynes are revealed to possess Dirac cones, one of which has a rectangular symmetry and contains only four vertex atoms in a unit cell.