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Hollow selenium (Se) nanospheres encapsulated within 3D graphene hydrogels were prepared by a two-step solution process and researched as lithium–selenium (Li–Se) battery cathode materials. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) showed that the hollow Se nanospheres were coated by homogeneous graphene shells. Thermogravimetric analysis indicated that the Se content in the nanocomposite was about 70%. The nanocomposite, as a cathode, had excellent capacity and cycling stability (343 mA h g−1 after 50 cycles at 0.2C). The remarkable electrochemical performance was due to the high content of Se and the synergistic effects of graphene. It was shown that the structure, comprising hollow Se nanospheres encapsulated into graphene, was beneficial to the practical application of the nanocomposite in Li–Se batteries.

We have extended the generalized energy-based fragmentation (GEBF) approach to localized excited states of large systems. In this approach, the excited-state energy of a large system could be expressed as the combination of the excited-state energies of "active subsystems", which contains the chromophore center, and the ground-state energies of "inactive subsystems". The GEBF approach has been implemented at the levels of time-dependent density functional theory (TDDFT) and approximate coupled cluster singles and doubles (CC2) method. Our results show that GEBF-TDDFT can reproduce the TDDFT excitation energies and solvatochromic shifts for large systems and that GEBF-CC2 could be used to validate GEBF-TDDFT result (with different functionals). The GEBF-TDDFT method is found to be able to provide satisfactory or reasonable descriptions on the experimental solvatochromic shifts for the n → π* transitions of acetone in various solutions, and the lowest π → π* transitions of pyridine and uracil in aqueous solutions.

A bipolar macrospirocyclic trimer based on 4,5-diazafluorene and triphenylamine was prepared as a host for solution-processed blue phosphorescent organic light emitting diodes. The oligomer exhibits a high triplet energy of 2.88 eV, excellent thermal and morphological stability, good film-forming ability and solution processability. A solution-processed phosphorescent device based on FIrpic and the trimer achieved a maximum current efficiency of 10.0 cd A −1 with a low current efficiency roll-off at the practical luminance (9.6, 10.0, 9.4 cd A −1 at 102, 207, 1096 cd m −2 , respectively). The oligomer additionally showed excellent chemical compatibility with the common host for solution-processing technology. A blue phosphorescent device using mixed hosts of the trimer/4,4′-cyclohexylidenebis( N,N -bis(4-methyl -phenyl)benzenamine) achieved a low turn-on voltage of 3.0 V, a maximum luminance of 28,368 cd m −2 , and a maximum current efficiency of 17.7 cd A −1 (11.9 lm W −1 ), which is almost three times that of a single 4,4′-cyclohexylidenebis( N,N - bis(4-methylphenyl)benzenamine)-hosted device.

In recent years, the emerging fluorescent carbon dots have shown enormous potentials for biomedical and optoelectronic applications owing to their outstanding characteristics such as good biocompatibility, low cytotoxicity, photostability and versatility in addition to their unique tunable photoluminescence and other exceptional physicochemical properties. In this review, we will update the latest researches on the synthesis, structure, optical and electronic properties of CDs as well as their advanced applications in biomedicine and optoelectronics. We will mainly discuss the applications of CDs in bioimaging with emphasis on stem cells imaging including normal and cancer stem cells, cell nucleus imaging, two-photon fluorescence imaging, red or near-infrared emission for in vivo imaging, cancer therapy including photodynamic therapy, photothermal therapy and chemotherapy, and optoelectronic applications including light emitting diodes and solar energy conversion. Finally, we will size up current challenges on the research of CDs and project future directions of the field. We hope that this review will provide critical insights to inspire new exciting discoveries on CDs from both fundamental and practical standpoints so that the realization of their potential in the biomedical and optoelectronic areas can be facilitated.

BACKGROUND The aim of this study was to investigate duplication of the vertebral artery (VA) using three-dimensional time-of-flight (3D TOF) magnetic resonance angiography (MRA) in a large study population to further our understanding of vascular variations. MATERIAL AND METHODS A retrospective analysis of 3D TOF-MRA data in 12 826 cases was performed. The occurrence rate of VA duplication was calculated and accompanied vascular anomalies were recoded. RESULTS Twenty-one VA duplication patients were found, with an occurrence rate of 0.164%; 12 of them had left VA duplication with 2 branches initially arising from the aortic arch and left subclavian artery; 9 of them were right VA duplication with the branches originating from the right subclavian artery. In the 21 cases, 11 had other vascular abnormalities. CONCLUSIONS VA duplication is very rare and often associated with other vascular abnormalities. 3D TOF-MRA can accurately display the duplication variation. Better understanding of the variation is instrumental for disease diagnosis, interventional therapy, and surgical operation.

The success of checkpoint inhibitors in cancer treatment is associated with the infiltration of tissue-resident memory T (Trm) cells. In this study, we found that about 30% of tumor-infiltrating lymphocytes (TIL) in the tumor microenvironment of gastric adenocarcinoma were CD69

Our previous study showed that sulfatide-activated type II natural killer T (NKT) cells can prevent allergic airway inflammation in an ovalbumin (OVA)-induced murine model of asthma, but the underlying mechanism is unclear. Recently, sulfatide-activated type II NKT cells were shown to modulate the function of dendritic cells in experimental autoimmune encephalomyelitis and nonobese diabetic mice. Thus, it was hypothesized that sulfatide-activated type II NKT cells may modulate the function of lung dendritic cells (LDCs) in asthmatic mice. Our data showed that, in our mouse models, activation of type II NKT cells by sulfatide administration and adoptive transfer of sulfatide-activated type II NKT cells resulted in reduced expression of surface maturation markers and proinflammatory cytokine production of LDCs. LDCs from sulfatide-treated asthmatic mice, in contrast to LDCs from PBS-treated asthmatic mice, significantly reduced allergic airway inflammation in vivo. However, we found no influence of sulfatide-activated type II NKT cells on the phenotypic and functional maturation of bone marrow-derived dendritic cells in vitro. In addition, adoptive transfer of sulfatide-activated type II NKT cells did not influence the phenotypic and functional maturation of LDCs in CD1d−/− mice, which lack both type I and II NKT cells, immunized and challenged with OVA. Our data reveal that sulfatide-activated type II NKT cells can suppress immunogenic maturation of LDCs to reduce allergic airway inflammation in mouse models of asthma, and it is possible that the immunomodulatory effect needs type I NKT cells.

To investigate the effects of neoadjuvant chemotherapy combined with enteral nutrition on perioperative immunity, inflammation and intestinal flora in gastric cancer patients.A total of 96 gastric cancer patients scheduled to undergo operation were selected and randomly divided into the observation group (n=48) and the control group (n=48). The patients in the control group were treated with neoadjuvant chemotherapy before operation, while those in the observation group received enteral nutrition before operation based on the treatment in the control group. The changes in immune indexes, inflammatory indexes and intestinal flora were compared between the two groups.After treatment, the levels of serum interleukin-2 (IL-2), IL-6, IL-10 and C-reactive protein (CRP) elevated gradually, while the level of serum tumor necrosis factor-alpha (TNF-α) lowered gradually in both groups (p0.05). The indexes of nutritional status in the control group declined gradually after operation, and the levels of nutritional indexes, T cell subsets and immunoglobulins in the observation group were significantly higher than those in the control group (p0.05). In the observation group, after operation, the levels of Bifidobacterium and Lactobacillus rose gradually, but those of Escherichia coli and Enterococcus exhibited progressive decline (p0.05).Neoadjuvant chemotherapy combined with enteral nutrition can markedly relieve the perioperative inflammatory responses, improve the body immunity and maintain the structure of intestinal flora in gastric cancer patients, so it has certain clinical application value.

The detailed mechanism of the AuCN-catalyzed annulation of salicylaldehyde (SA) and phenyl acetylene leading to isoflavanone-type complexes has been investigated via density functional theory (DFT) calculations. Reaction pathways and possible stationary points are obtained with the combined molecular dynamics and coordinate driving (MD/CD) method. Our calculations reveal that the cyanide ion promoted umpolung hydroacylation/intramolecular oxa-Michael addition mechanism is more favorable than the Au(I)/Au(III) redox mechanism proposed previously. In the umpolung mechanism, the hydroxyl of SA is found to strongly stabilize the cyanide ion involved intermediates and transition states via hydrogen bond interaction, while the Au(I) ion always acts as a counter cation. The overall reaction is exergonic by 41.8 kcal/mol. The hydroacylation of phenyl acetylene is the rate-determining step and responsible for the regioselectivity with a free energy barrier of 27.3 kcal/mol. These calculated results are in qualitative accord with the experimental findings.

Lung adenocarcinoma (LUAD) remains one of the leading causes of death in patients with cancer. The association of CD155 with CD96 transmits an inhibitory signal and suppresses antitumor immune response. This study investigates the effect of CD155/CD96 on immune suppression in LUAD. We demonstrate that LUAD patients with high CD155 expression suffer from immune suppression and experience a poor prognosis, which coincides with an inhibited AKT-mTOR signaling pathway in CD8 T cells and subsequently up-regulated CD96 expression. Moreover, the inhibition effect can be reversed by CD96 blocking antibody. High CD155 expression inhibited the release of IFNγ from CD8 cells. Moreover, Blocking CD96 restored IFNγ production in CD8 T cells and neutralized the inhibition of IFNγ production in CD8 T cells mediated by CD155. Animal experiments showed that CD155-mediated LUAD growth might depend on its suppression antitumor immune response in the tumor microenvironment in PDX mice. In conclusion, our results suggest that LUAD cells suppress antitumor immune response in the tumor microenvironment through CD155/CD96. CD155/CD96 could be a potential therapeutic target for LUAD patients.AbbreviationsLUAD: lung adenocarcinoma; IFNγ: interferon gamma; PDX: patient-derived xenograft; NSCLC: non-small cell lung cancer; PRR: poliovirus receptor–related; MDSCs: myeloid-derived suppressor cells; PRR: poliovirus receptor–related; STR: short tandem repeat; IRS: immunoreactive score; SI: staining intensity; PP: percentage of positive cells; RT-PCR: reverse transcription-polymerase chain reaction; PBS: phosphate-buffered saline; PBMCs: peripheral blood mononuclear cells; SDS–PAGE: sodium dodecyl sulfate-polyacrylamide gel electrophoresis; rCD155: recombinant human CD155; LUAD cells: lung adenocarcinoma cells; TILs: tumor-infiltrating lymphocytes; GzmB: granzyme B; IL-2 (Interleukin-2); TNF-α : tumor necrosis factor-alpha; PI: propidium Iodide; PDX: patient-derived xenograft; TIGIT: T cell immunoreceptor with Igand ITIM domains; WBC: white blood cells; MFI: mean fluorescence intensity; HPF: high power field

Three stereoisomers of Troger’s Base-based dimeric macrocycles Trogerophane 1 (T1) including one pair of enantiomers (rac-T1) and one meso isomer (R2NS2N-T1) were obtained and fully characterized by X-ray analysis. In the crystalline stacking state R2NS2N-T1 showed heterochiral self-sorting behavior along a axis with cofacial π-π stacking interactions, while rac-T1 showed heterochiral self-sorting behavior along c axis with slipped π-π stacking interactions, respectively. Meanwhile both of them showed homochiral self-sorting behavior along b axis as well as one pair of supramolecular helixes were formed in both cases. All the self-sorting behaviors are controlled by two chiral Troger’s Base units from neighbouring molecules. To the best of our knowledge, such chiral self-sorting and supramolecular helixes of N-centered chiral superstructures is a rare example. In addition, R2NS2N-T1 and rac-T1 demonstrated different adsorption capacities towards the vapor of dichloromethane and acetone, respectively.

An efficient analytical energy gradient algorithm for the cluster-in-molecule (CIM) second order Møller–Plesset perturbation theory (MP2) method is presented. In our algorithm, the gradient contributions from the nonseparable term of the two-body density matrix on a given atom is extracted from calculations on a cluster constructed for this atom. The other terms in the CIM-MP2 energy gradient expression are evaluated by constructing the density matrices of the whole system with the contributions from all clusters constructed. For basis sets with diffuse functions, tight CIM parameters are necessary to obtain accurate gradients. Benchmark calculations show that the CIM-MP2 method can accurately reproduce the conventional MP2 gradients and geometries for larger systems. The optimized structure of a 174-atom oligopeptide using the CIM-MP2 method with the cc-pVDZ basis set is in good agreement with the corresponding crystal structure. The present CIM-MP2 gradient program can be used for optimizing the geometries of large systems with hundreds of atoms on ordinary workstations.

The acquisition of susceptibility to necrotrophy over the course of ripening is one of the critical factors limiting shelf life. In this study, phytopathology and molecular biology were employed to explore the roles of pectinase in fruit susceptibility and ripening. Solanum lycopersicum fruit softened dramatically from entirely green to 50% red, which was accompanied by a continuously high expressed SlPG2 gene. The necrotrophic fungus Botrytis cinerea further activated the expression of SlPGs and SlPMEs to accelerate cell wall disassembly, while most of the polygalacturonase inhibitor proteins encoding genes expression were postponed in ripe fruit following the pathogen attack. Pectin induced the antagonistic yeast to secrete pectinolytic enzymes to increase fruit resistance against gray mold. The activities of pathogenic pectinase of B. cinerea were correspondingly depressed in the pectin-inducible yeast enzyme elicited ripe fruit. These data suggest that pectinase is a molecular target for regulation of disease resistance during fruit ripening.

The photoexcitation mechanism in photochemistry and photophysics is a key to understanding the photostability and photoreaction of nucleobases. Using a combination of the generalized energy-based fragmentation (GEBF) and quantum mechanical and molecular mechanical (GEBF-QM/MM) approach and the QM/MM approach, we have investigated the electronic absorption spectra for the π-π* transition of uracil in aqueous solution, amorphous solid, and crystal. Our results indicate that the intermolecular interactions in terms of molecular packing are crucial for the investigation of the absorption spectra of uracil in different environments. There is a large red-shift (relative to uracil in the gas-phase) for uracil in the amorphous phase, which arises from hydrogen-bonding (HB) and close π-π stacking interactions. In contrast, the relatively smaller red-shift of uracil in aqueous solution can be attributed to the cooperative HB and long-range electrostatic and polarization interactions. Due to the HB and weak π-π interactions, the red-shift of the crystal is smaller than that of amorphous uracil. Furthermore, the results suggest that a large system is required to obtain the accurate absorption spectra of solutions, whereas small electrostatically embedded cluster models could be used to obtain the corresponding results for amorphous solids and molecular crystals.

Background Circulating tumor cells (CTC) shows great prospect to realize precision medicine in cancer patients. Methods We developed the NanoVelcro Chip integrating three functional mechanisms. NanoVelcro CTC capture efficiency was tested in stage III or IV lung adenocarcinoma. Further, ALK-rearrangement status was examined through fluorescent in situ hybridization in CTCs enriched by NanoVelcro. Results NanoVelcro system showed higher CTC-capture efficiency than CellSearch in stage III or IV lung adenocarcinoma. CTC counts obtained by both methods were positively correlated (r = 0.45, p

Additional file 1. Supplementary data.

Aspergillus flavus is a soilborne pathogenic fungus that poses a serious public health threat due to it contamination of food with carcinogenic aflatoxins. Our previous studies have demonstrated that benzenamine displayed strong inhibitory effects on the mycelial growth of A. flavus. In this study, we systematically investigated the inhibitory effects of benzenamine on the development, aflatoxin biosynthesis, and virulence in A. flavus, as well as the underlying mechanism. The results indicated that benzenamine exhibited great capacity to combat A. flavus at a concentration of 100 &micro, L/L, leading to significantly decreased aflatoxin accumulation and colonization capacity in maize. The transcriptional profile revealed that 3589 genes show altered mRNA levels in the A. flavus after treatment with benzenamine, including 1890 down-regulated and 1699 up-regulated genes. Most of the differentially expressed genes participated in the biosynthesis and metabolism of amino acid, purine metabolism, and protein processing in endoplasmic reticulum. Additionally, the results brought us to a suggestion that benzenamine affects the development, aflatoxin biosynthesis, and pathogenicity of A. flavus via down-regulating related genes by depressing the expression of the global regulatory factor leaA. Overall, this study indicates that benzenamine have tremendous potential to act as a fumigant against pathogenic A. flavus. Furthermore, this work offers valuable information regarding the underlying antifungal mechanism of benzenamine against A. flavus at the level of transcription, and these potential targets may be conducive in developing new strategies for preventing aflatoxin contamination.

Background: The Guideline for Management of Parkinson’s Disease in China was published in 2006 to standardize Parkinson’s disease treatment. Our objective was to compare the initial PD treatment and their accordance with the recommendations before and after the guideline publication. Methods: We identified 136 PD patients as part of a hospital-based study in Beijing, and compared the prescriptions of dopamine agonists (DA) and levodopa (LD) as initial therapy to evaluate the impact of the publication of Chinese guideline on the therapy of PD. Results: We found that the publication of the guideline resulted in no difference in the initial treatment of PD patients > 65 years. In patients < 65 years, the prescription of DA was significantly increased after the publication of the guideline. There were no significant differences in initial treatment between patients treated in hospitals of different levels or patients with different types of insurance. Conclusions: The guideline promoted DA utilization as initial treatment in young patients.

Aspergillus flavus is a soilborne pathogenic fungus that poses a serious public health threat due to it contamination of food with carcinogenic aflatoxins. Our previous studies have demonstrated that benzenamine displayed strong inhibitory effects on the mycelial growth of A. flavus. In this study, we systematically investigated the inhibitory effects of benzenamine on the development, aflatoxin biosynthesis, and virulence in A. flavus, as well as the underlying mechanism. The results indicated that benzenamine exhibited great capacity to combat A. flavus at a concentration of 100 µL/L, leading to significantly decreased aflatoxin accumulation and colonization capacity in maize. The transcriptional profile revealed that 3589 genes show altered mRNA levels in the A. flavus after treatment with benzenamine, including 1890 down-regulated and 1699 up-regulated genes. Most of the differentially expressed genes participated in the biosynthesis and metabolism of amino acid, purine metabolism, and protein processing in endoplasmic reticulum. Additionally, the results brought us to a suggestion that benzenamine affects the development, aflatoxin biosynthesis, and pathogenicity of A. flavus via down-regulating related genes by depressing the expression of the global regulatory factor leaA. Overall, this study indicates that benzenamine have tremendous potential to act as a fumigant against pathogenic A. flavus. Furthermore, this work offers valuable information regarding the underlying antifungal mechanism of benzenamine against A. flavus at the level of transcription, and these potential targets may be conducive in developing new strategies for preventing aflatoxin contamination.

To determine the incidence of surgical site infection (SSI) after abdominal surgery and to further evaluate the related risk factors of SSI in China.The multicenter cross-sectional study collected clinical data of all adult patients who underwent abdominal surgery from May 1, 2018 to May 31, 2018 in 30 domestic hospitals, including basic information, perioperative parameters, and incisional microbial culture results. The primary outcome was the incidence of SSI within postoperative 30 days. SSI was classified into superficial incision infection, deep incision infection, and organ/gap infection according to the US Centers for Disease Control and Prevention (CDC) criteria. The secondary outcome variables were ICU stay, postoperative hospital stay, total hospital stay, 30-day mortality and treatment costs. Multivariate logistic regression was used to analyze the risk factors of SSI.A total of 1666 patients were enrolled in the study, including 263 cases of East War Zone Hospital of PLA, 140 cases of Affiliated Hospital of Qingdao University, 108 cases of The First Affiliated Hospital of Nanchang University, 87 cases of Central War Zone Hospital of PLA, 77 cases of West China Hospital, 74 cases of Guangdong General Hospital, 71 cases of Chenzhou First People's Hospital, 71 cases of Zigong First People's Hospital, 64 cases of Zhangjiagang First People's Hospital, 56 cases of Nanyang City Central Hospital, 56 cases of Lanzhou General Hospital of Lanzhou Military Command, 56 cases of Shandong Provincial Hospital, 52 cases of Shangqiu First People's Hospital, 52 cases of People's Hospital of Xinjiang Uygur Autonomous Region, 48 cases of The Second Xiangya Hospital of Central South University, 48 cases of Chinese PLA General Hospital, 44 cases of Affiliated Hospital of Xuzhou Medical University, 38 cases of Hunan Province People's Hospital, 36 cases of Dongguan Kanghua Hospital, 30 cases of Shaoxing Central Hospital, 30 cases of Northern Jiangsu People's Hospital, 29 vases of The First Affiliated Hospital of Zhengzhou University, 27 cases of General Hospital of Tianjin Medical University, 22 cases of Zigong Fourth People's Hospital, 21 cases of The Second Hospital of University of South China, 18 cases of Tongji Hospital, 15 cases of Nanchong Central Hospital, 12 cases of The 901th Hospital of PLA, 11 cases of Hunan Cancer Hospital, 10 cases of Lanzhou University Second Hospital. There were 1019 males and 647 females with mean age of (56.5±15.3) years old. SSI occurred in 80 patients (4.8%) after operation, including 39 cases of superficial incision infection, 16 cases of deep incision infection, and 25 cases of organ/interstitial infection. Escherichia coli was the main pathogen of SSI, and the positive rate was 32.5% (26/80). Compared with patients without SSI, those with SSI had significantly higher ICU occupancy rate [38.8%(31/80) vs. 13.9%(220/1586), P0.001], postoperative hospital stay (median 17 days vs. 7 days, P0.001) and total hospital stay (median 22 days vs. 13 days, P0.001), and significantly higher cost of treatment (median 75 000 yuan vs. 44 000 yuan, P0.001). Multivariate analysis showed that male rise(OR=2.110, 95%CI:1.175-3.791, P=0.012), preoperative blood glucose level rise(OR=1.100, 95%CI: 1.012-1.197, P=0.026), operative time (OR=1.006, 95%CI:1.003-1.009, P0.001) and surgical incision grade (clean-contaminated incision:OR=10.207, 95%CI:1.369-76.120, P=0.023; contaminated incision: OR=10.617, 95%CI:1.298-86.865, P=0.028; infection incision: OR=20.173, 95%CI:1.768-230.121, P=0.016) were risk factors for SSI; and laparoscopic surgery (OR=0.348, 95%CI:0.192-0.631, P=0.001) and mechanical bowel preparation(OR=0.441,95%CI:0.221-0.879, P=0.020) were protective factors for SSI.The incidence of postoperative SSI in patients with abdominal surgery in China is 4.8%. SSI can significantly increase the medical burden of patients. Preoperative control of blood glucose and mechanical bowel preparation are important measures to prevent SSI.

To understand the distribution of Parkinson's disease questionnaire-39 (PDQ-39) scores in Parkinson's disease (PD) patients with or without depression, and to analyze the factors that influence the quality of life of PD patients.300 PD patients were enrolled. Patients' general information and the results of assessments including UPDRS, H-Y, HAMD, HAMA, ADL and PDQ-39 were collected. They were divided into depression group and non-depression group according to HAMD score. The relationship between PD-related depression and quality of life and the factors that influence the quality of life of PD patients were analyzed based on PDQ-39 score.111 patients with depression (37.0 %) and 189 patients without depression (63.0 %) were enrolled. The scores of PDQ-39 summary index (PDQ-39 SI) in the depression group were significantly higher than those in the non-depression group in all domains (P0.05). Patients in the depression group had a longer disease duration (6.89 ± 4.70 vs. 5.52 ± 4.12, P0.038), a higher UPDRS-III score (30.1 ± 13.55 vs. 25.2 ± 11.73, P0.001), and a higher H-Y stage level (2.41 ± 0.853 vs. 2.13 ± 0.707, P0.001), compared with patients in the non-depression group. All factors including age, disease duration, UPDRS-III, H-Y stage, HAMD score and HAMA score, may independently affected PDQ-39SI in PD patients, among which HAMD had the greatest effect. HAMD and HAMA were correlated with PDQ-39 in its all eight domains.PD patients with psychological problems such as anxiety and depression may lead to a significant decline in the quality of life of patients in all domains.

Nanostructure of CuO plays a critical role in Li-ion battery (LIB) applications of CuO/graphene oxide (GO) nanocomposites. Morphological evolution of CuO/GO anode material provides essential information for developing the performance of LIBs. But, the nanostructural evolution of the CuO/GO anode materials have not been previously studied by in situ electrochemical-synchrotron radiation techniques. In this paper, different CuO morphology in preparation of CuO/GO nanocomposites could be controlled by increasing the reactive time at 83 °C. In situ synchrotron X-ray diffraction and small angle X-ray scattering (SAXS) are employed to characterize the structural behavior of CuO/GO samples during the first cycle. The CuO(-511) Bragg peak demonstrates a more significant shift toward higher angles due to the incorporation of Li+ in the CuO crystal lattice. SAXS indicates that the formation and growth of SEI are observed with lithiation dose, and subsequently some cracks occur. The in situ electrochemical-synchrotron techniques could be implemented to help further understand the electrochemical behaviors and conversion mechanism of anode materials.

Assessing the comprehensive performance of coal chemical wastewater process is an intricate and important task due to different biochemical treatment technologies. In this work, a 3E triangle model is developed to evaluate biochemical and advanced treatment technologies for zero liquid discharge of fix-bed coal gasification wastewater treatment process. In 3E triangle model, 19 key performance indicators are considered. In engineering performance aspect, up-flow anaerobic sludge blanket reactor case shows the best performance. In the life cycle environmental impact aspect, sequence batch reactor case shows the best performance through life cycle assessment, especially freshwater aquatic ecotoxicity potential and global warming potential. Generally, due to the higher fixed cost and power consumption of other technologies, the depreciation and variable cost of up-flow anaerobic sludge blanket reactor case are lower. Overall, the up-flow anaerobic sludge blanket reactor case shows excellent performance in 3E comprehensive performance. In addition, membrane bioreactor has better development prospects and its weight has a greatest impact which COD removal accounts for the majority.

Penicillium digitatum acidifies the extracellular environments of fruit during decay development, this pH fluctuation decreased the efficacy of biological approaches under commercial conditions. Here, we explored the interaction between P. digitatum and an antagonistic yeast Rhodosporidium paludigenum to investigate potential mechanism behind the battle. P. digitatum was found in acidified citrus fruit tissue at pH 4.25 to 3.98 as mold infection progressed. Metabonomic data showed that gluconic, glucaric, and malic acids markedly increased upon infection at pathogen-fruit interaction sites. At concentrations > 1 × 106 cells mL−1 in liquid culture containing glucose or fructose instead of lactose, R. paludigenum could effectively control green mold. High concentrations of six different acids suppressed yeast growth even in the presence of sufficient glucose. Conversely, at ≤200 mmol L−1, malic and gluconic acids promoted yeast growth in reverse. Cultivation of R. paludigenum with gluconic acid enhanced its ability to control green mold. This study provides new insights into the mechanisms by which extracellular acidification caused by acids produced by P. digitatum discriminates against competing microbes, thereby enhancing antagonistic yeast biocontrol of green mold in citrus.

The recovery of ethyl acetate and isopropanol from ampicillin sodium wastewater is an important task. The existence of azeotropes system makes it difficult to achieve high purity separation by conventional distillation. In this work, the extractive distillation of ethyl acetate/isopropanol/water by efficient separation method was explored. Based on the COSMO-SAC model, the infinite dilution activity coefficients of the components were calculated, and the potential extractant was further determined. Taking the minimum TAC as the objective function, a sequential iterative method was used to optimize the process. Furthermore, steam recompression and pervaporation technologies were used to reduce the process energy consumption. The economic and environmental performance of several processes was calculated to assess their feasibility. It is conclusion that compare with basic process, the steam recompression process performs well in both economy and environment. While the pervaporation-distillation hybrid process obtained a better environmental performance but showed poor economic performance due to huge equipment costs, which requires a corresponding tradeoff based on the actual industry.

A series of chiral binaphthyl-based conjugated polymers enantiomers incorporating boron dipyrromethene (BODIPY) chromophore in the main chain backbone were designed and synthesized by Pd-catalyzed Sonogashira cross-coupling reaction. All of them can exhibit strong Cotton effects and circularly polarized luminescence (CPL) emission signals in THF solution. The CD absorption dissymmetry factors (gabs) and the luminescence dissymmetry factors (glum) can be regulated by tuning the dihedral angles of binaphthyl arising from different substitutions of BINOL hydroxyls. Interestingly, the chiral polymers can exhibit the gradual increase of both gabs and glum as the decrease of dihedral angles of the chiral binaphthyl moiety. This work can provide a new strategy for the development of CPL emission materials.

Density functional theory (DFT) investigations revealed that 4-cyanopyridine was capable of homolytically cleaving the B-B σ bond of diborane via the cooperative coordination to the two boron atoms of the diborane to generate pyridine boryl radicals. Our experimental verification provides supportive evidence for this new B-B activation mode. With this novel activation strategy, we have experimentally realized the catalytic reduction of azo-compounds to hydrazine derivatives, deoxygenation of sulfoxides to sulfides, and reduction of quinones with B2 (pin)2 at mild conditions.

Objective: The aim of this study was to evaluate the correlation between bispectral indexes (BIS) and sleep staging in patients with moderate to severe obstructive sleep apnea-hypopnea syndrome (OSAHS) under natural sleep conditions.

A new approach to intermolecular frustrated Lewis pairs (FLPs) that combines readily available bulky organosuperbases with moderate to weak boron-containing Lewis acids is reported. These so-called "inverse" FLPs are demonstrated to heterolytically cleave dihydrogen, allowing for the isolation and structural characterization of various phosphonium borohydride salts; two FLPs proved to be efficient catalyst's in the metal-free hydrogenation of N-benzylidenaniline.

Our recent developments on cluster-in-molecule (CIM) local correlation method are reviewed in this paper. In the CIM method, the correlation energy of a large system can be approximately obtained from electron correlation calculations on a series of clusters, each of which contains a subset of occupied and virtual localised molecular orbitals in a certain region. The CIM method is a linear scaling method and its inherent parallelisation allows electron correlation calculations of very large systems to be feasible at ordinary workstations. In the illustrative applications, this approach is applied to investigate the conformational energy differences, reaction barriers, and binding energies of large systems at the levels of Moller–Plesset perturbation theory and coupled-cluster theory.

Aiming to improve the acetylene (C2H2) storage capability of MOFs, we successfully designed NJU-Bai 17, a new analogue of MOF-505 with an inserted amide functional group which exhibits almost record high C2H2 uptakes of 222.4 cm(3) g(-1) at 296 K and 296 cm(3) g(-1) at 273 K under 1 bar. This result has been further supported by the determination of the heat of C2H2 adsorption and Grand Canonical Monte Carlo (GCMC) and first-principle calculations.

A sunlight-initiated radical conversion of aryl alkynoates to 3-iodocoumarins has been achieved using N-iodosuccinimide as the iodine source without the use of a catalyst or additive. Experimental, X-ray analysis, and computational studies indicate that the reaction under sunlight proceeds through iodination, spirocyclization and ring expansion to form the kinetic product. The sunlight-driven reaction provides a green pathway to especially valuable 3-halocoumarins derivatives.

Background An association has been reported between CYP2C19 polymorphism and the altered antiplatelet activity of clopidogrel. We investigated this association using the newly introduced platelet function analyzer (PFA)-200 (INNOVANCE PFA-200 System; Siemens Healthcare, Germany) P2Y test. Methods Polymorphisms of CYP2C19*2, *3, *17 and the degree of inhibition of platelet function were determined in 83 patients. Three different platelet function tests were used to evaluate the degree of platelet inhibition and to check the association with genotype. Results The post-procedure PFA-200 values of extensive metabolizers (EM) patients (285.3±38.8) were higher than those of intermediate metabolizers (IM) and poor metabolizers (PM) patients (227.7±98.3 and 133.7±99.2, respectively; P=0.024). Light transmittance aggregometry (LTA) and the VerifyNow system showed that the post-procedure values for EM patients were lower than those of IM and PM patients (LTA: 24.4±15.7, 34.1±17.6, and 42.2±16.9, respectively, P

Two new clerodane diterpenoids (1-2), one new clerodane diterpenoid alkaloid (3), as well as thirteen known compounds were isolated from Croton crassifolius. The structures of new compounds were established by a combination of spectroscopic methods, including HRMS, (1)H NMR, (13)C NMR, (1)H (1)H COSY, HSQC, HMBC, NOESY and X-ray crystallographic analysis. Compound 3 is firstly reported as the clerodane-type diterpenoid alkaloid in natural products. All of the compounds were evaluated for in vitro cytotoxic activities against CT26.WT cell using the MTT method.

Pulmonary artery dissection is extremely rare but it is a really life-threatening condition when it happens. Most patients die suddenly from major bleeding or tamponade caused by direct rupture into mediastinum or retrograde into the pericardial sac. What we are reporting is a rare case of a 46-year-old female patient whose pulmonary artery dissection involves both the pulmonary valve and right pulmonary artery. The patient had acute chest pain and severe dyspnea, and the diagnosis of pulmonary artery dissection was confirmed by ultrasonography and CT angiography. Moreover, its etiology, clinical manifestations, and management are also discussed in this article.

BACKGROUND Resveratrol and its glucoside polydatin are the main stilbenes in Polygonum cuspidatum. Resveratrol has become the subject of intensive research over the past two decades owing to its outstanding pharmacological properties. However, its lower concentration in plants compared to polydatin limits its application. In this study, the polydatin-β-d-glucosidase (PBG) that hydrolyzes the β-d-glucosyl residue of polydatin with release of resveratrol was purified to homogeneity and characterized. RESULTS The molecular weight of PBG was estimated to be 125 kDa by sodium dodecyl sulfate-polyacrylamide gel electrophoresis and 128 kDa by size-exclusion chromatography- multi-angle laser light scattering/ultraviolet/refractive index. The optimal PBG activity was observed at 70 °C and pH 4.5. The enzyme showed around 50% stability at 60 °C for 12 h and residual activity was over 80% at pH 3.0-5.0. Ca(2+) , Mg(2+) , Mn(2+) , Zn(2+) , Ba(2+) , Ni(2+) , Co(2+) and Cu(2+) ions had no significant effect on the enzyme activity. The PBG presented higher affinity to polydatin (Km = 0.74 mmol L(-1) ) than p-nitrophenyl-β-d-glucopyranoside (Km = 2.9 mmol L(-1) ) and cellobiose (Km = 8.9 mmol L(-1) ). CONCLUSION With this enzyme, nearly all polydatin in P. cuspidatum was converted to resveratrol. Although several β-D-glucosidases (BGLs) have been obtained from other sources, PBG is distinguished from other BGLs by its outstanding thermal stability and high catalytic efficiency. © 2015 Society of Chemical Industry.