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Transition states for Diels-Alder reactions are strongly correlated, as evidenced by high-to-very-high M diagnostics, and therefore they require treatment by multireference methods. Multiconfiguration pair-density functional theory (MC-PDFT) combines a multiconfiguration wave function with a functional of the electron density and the on-top pair density to calculate the electronic energy for strongly correlated systems at a much lower cost than wave function methods that do not employ density functionals. Here we apply MC-PDFT to the Diels-Alder cycloaddition reaction of 1,3-butadiene with ethylene, where two kinds of reaction paths have been widely studied: concerted synchronous paths and diradical stepwise paths. The lowest-energy reaction path is now known to be a concerted synchronous one, and a method's ability to predict this is an important test. By comparison to the best available theoretical results in the literature, we test the accuracy of MC-PDFT with several choices of on-top functional for geometries and enthalpies of stable structures along both paths and for the transition state geometries. We also calculate the Arrhenius activation energies for both paths and compare these to experiment. We also compare to Kohn-Sham density functional theory (KS-DFT) with selected exchange-correlation functionals. CAS-PDFT gives consistently good energies and geometries for both the concerted and stepwise mechanisms, but none of the KS-DFT functionals gives accurate activation energies for both. The stepwise transition state is very strongly correlated, and MC-PDFT can treat it, but KS-DFT (which involves a single-configuration treatment) has larger errors. The results confirm that using a multiconfigurational reference function for strongly correlated transition states can significantly improve the reliability and that MC-PDFT can provide good accuracy at a much lower computational cost than competing multireference methods.

In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via interfaces with other packages. These community developments span a wide range of topics in computational chemistry, and are presented in thematic sections associated with electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report represents a useful summary of these developments, and it offers a solid overview of the chemical phenomena and processes that OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many functional materials, but it provides a significant challenge for modern electronic structure theory. The treatment of strongly correlated systems usually requires a multireference method to adequately describe spin densities and near-degeneracy correlation. However, quantitative computation of dynamic correlation with multireference wave functions is often difficult or impractical. Multiconfiguration pair-density functional theory (MC-PDFT) provides a way to blend multiconfiguration wave function theory and density functional theory to quantitatively treat both near-degeneracy correlation and dynamic correlation in strongly correlated systems; it is more affordable than multireference perturbation theory, multireference configuration interaction, or multireference coupled cluster theory and more accurate for many properties than Kohn-Sham density functional theory. This perspective article provides a brief introduction to strongly correlated systems and previously reviewed progress on MC-PDFT followed by a discussion of several recent developments and applications of MC-PDFT and related methods, including localized-active-space MC-PDFT, generalized active-space MC-PDFT, density-matrix-renormalization-group MC-PDFT, hybrid MC-PDFT, multistate MC-PDFT, spin-orbit coupling, analytic gradients, and dipole moments. We also review the more recently introduced multiconfiguration nonclassical-energy functional theory (MC-NEFT), which is like MC-PDFT but allows for other ingredients in the nonclassical-energy functional. We discuss two new kinds of MC-NEFT methods, namely multiconfiguration density coherence functional theory and machine-learned functionals.

Microribonucleic acids (miRNAs) are small non-coding ribonucleic acids (ncRNAs), which can affect recognition of homologous sequences and interfere with transcription. It plays key roles in the initiation, development, resistance, metastasis or recurrence of cancers. Identifying circulatory indicators will positively improve the prognosis and quality of life of patients with early cancer. Previous studies have shown that miRNA is highly involved in cancer. In addition, miRNA derived from cancers can be encapsulated as exosomes and further extracted into circulatory systems to realize malignant functions. It indicates that circulating exosome-derived miRNAs have the potential to replace conventional biomarkers as cancer derived exosomes carrying miRNAs can be identified by specific markers and might be more stable and accurate for early diagnosis.

Mounting evidence has shown that periodontitis is associated with diabetes. However, a causal relationship remains to be determined. Recent studies reported that periodontitis may be associated with gut microbiota, which plays an important role in the development of diabetes. Therefore, we hypothesized that gut microbiota might mediate the link between periodontitis and diabetes. Periodontitis was induced by ligatures. Glycemic homeostasis was evaluated through fasting blood glucose (FBG), serum glycosylated hemoglobin (HbA1c), and intraperitoneal glucose tolerance test. Micro–computed tomography and hematoxylin and eosin staining were used to evaluate periodontal destruction. The gut microbiota was analyzed using 16S ribosomal RNA gene sequencing and bioinformatics. Serum endotoxin, interleukin (IL) 6, tumor necrosis factor α (TNF-α), and IL-1β were measured to evaluate the systemic inflammation burden. We found that the levels of FBG, HbA1c, and glucose intolerance were higher in the periodontitis (PD) group than in the control (Con) group ( P < 0.05). When periodontitis was eliminated, the FBG significantly decreased ( P < 0.05). Several butyrate-producing bacteria were decreased in the gut microbiota of the PD group, including Lachnospiraceae_NK4A136_group, Eubacterium_fissicatena_group, Eubacterium_coprostanoligenes_group, and Ruminococcaceae_UCG-014 ( P < 0.05), which were negatively correlated with serum HbA1c ( P < 0.05). Subsequently, the gut microbiota was depleted using antibiotics or transplanted through cohousing. Compared with the PD group, the levels of HbA1c and glucose intolerance were decreased in the gut microbiota-depleted mice with periodontitis (PD + Abx) ( P < 0.05), as well as the serum levels of endotoxin and IL-6 ( P < 0.05). The serum levels of IL-6, TNF-α, and IL-1β in the PD + Abx group were higher than those of the Con group ( P < 0.05). Antibiotics exerted a limited impact on the periodontal microbiota. When the PD mice were cohoused with healthy ones, the elevated FBG and HbA1c significantly recovered ( P < 0.05), as well as the aforementioned butyrate producers ( P < 0.05). Thus, within the limitations of this study, our data indicated that the gut microbiota may mediate the influence of periodontitis on prediabetes.

Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as a zero-order function, than for weakly correlated systems, and available functionals of the spin densities do not accurately predict energies for many strongly correlated systems when one uses multiconfigurational wave functions with spin symmetry. Furthermore, adding a correlation functional to a multiconfigurational reference energy can lead to double counting of electron correlation. Multiconfiguration pair-density functional theory (MC-PDFT) overcomes both obstacles, the second by calculating the quantum mechanical part of the electronic energy entirely by a functional, and the first by using a functional of the total density and the on-top pair density rather than the spin densities. This allows one to calculate the energy of strongly correlated systems efficiently with a pair-density functional and a suitable multiconfigurational reference function. This article reviews MC-PDFT and related background information.

Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.

Preclinical tumor models with native tissue microenvironments provide essential tools to understand how heterogeneous tumor phenotypes relate to drug response. Here, we present syngeneic graft models of aggressive, metastasis-prone histopathology-specific NSCLC tumor types driven by KRAS mutation and loss of LKB1 (KL): adenosquamous carcinoma (ASC) and adenocarcinoma (AC). We show that subcutaneous injection of primary KL-ASC cells results in squamous cell carcinoma (SCC) tumors with high levels of stromal infiltrates, lacking the source heterogeneous histotype. Despite forming subcutaneous tumors, intravenously injected KL-AC cells were unable to form lung tumors. In contrast, intravenous injection of KL-ASC cells leads to their lung re-colonization and lesions recapitulating the mixed AC and SCC histopathology, tumor immune suppressive microenvironment and oncogenic signaling profile of source tumors, demonstrating histopathology-selective phenotypic dominance over genetic drivers. Pan-ERBB inhibition increased survival, while selective ERBB1/EGFR inhibition did not, suggesting a role of ERBB network crosstalk in resistance to ERBB1/EGFR. This immunocompetent NSCLC lung colonization model hence phenocopies key properties of the metastasis-prone ASC histopathology, and serves as a preclinical model to dissect therapy responses and metastasis-associated processes.

Myocardial ischemia-reperfusion injury (MIRI) is the main cause of death from ischemic heart diseases. Stanniocalcin 1 (STC1) has a potential therapeutic effect on MIRI. The purpose of this study is to investigate the effect of STC1 on inflammation and apoptosis of myocardium in MIRI.We used rats to make ischemia-reperfusion (I/R) models and determined the efficiency of modeling by 2, 3, 5-triphenyl tetrazolium chloride staining, echocardiography, and lactate dehydrogenase detection. We injected subcutaneously recombinant human STC1 (2.5 μg/kg, 5 μg/kg) into rats daily one week before modeling to detect the effect of STC1 pretreatment on inflammation and apoptosis of rat myocardial cells. In addition, we cultured rat myocardial cell lines (H9c2 cells) to investigate the effect of STC1 on myocardial cells.The cardiac function and structure of I/R rats were obviously destroyed. After treating rats with STC1, we found that the cardiac function and structure of the rats were significantly improved. In addition, STC1 reduced the expression of inflammatory factors and apoptosis levels in rat myocardium. Stimulation of STC1 also improved the viability of H9c2 cells in vitro.Therefore, STC1 can alleviate MIRI by inhibiting inflammation and apoptosis. It indicated that STC1 may have a potential therapeutic effect on MIRI.

Based on 14 naturally corroded full-scale pipe specimens, the present study investigates to what extent a corrosion depth threshold influences the burst capacity of naturally corroded pipelines predicted using the finite element analysis (FEA) and well-known RSTRENG model. The study also employs FEA and RSTRENG to investigate the accuracy and effectiveness of five representative interaction rules, namely the B31G, B31.4, CSA, DNV and CW rules, for combining individual naturally-occurring corrosion anomalies into clusters. The analysis results indicate that applying a corrosion depth threshold of 10% of the pipe wall thickness (t) (i.e. any corrosion depths < 10%t are ignored) has a negligible impact on the predicted burst capacity. Furthermore, the CSA interaction rule is considered the most effective among the five interaction rules investigated in that it captures the most critical region of a corroded area without resulting in very large corrosion clusters that are time-consuming to identify and analyze.

This study aimed to investigate the relationship between bone quality in terms of metabolism, homeostasis of elements, bone mineral density (BMD), and microstructure and keel-bone fractures in laying hens (Gallus gallus domesticus). One hundred and twenty 17 week old Lohmann White laying hens with normal keel bones were individually housed in furnished cages for 25 weeks. Birds were then euthanased and dissected to assess keel-bone status at 42 weeks. Serum and keel-bone samples from normal keel (NK) and fractured keel (FK) hens were collected to determine the previously mentioned bone quality parameters. The results showed FK hens to have higher levels of the components of osteocalcin, greater alkaline phosphatase activity in serum and keel bones, and greater tartrate-resistant acid phosphatase (TRAP) activity in keel bones, compared to NK hens. Additionally, FK hens also had higher concentrations of Li, B, K, Cu, As, Se, Sn, Hg, and Pb, but lower concentrations of Na, P, and Ca. Moreover, FK hens showed decreased bone microstructural parameters including bone volume/tissue volume, trabecular number, degree of anisotropy, connectivity density, and BMD, but increased trabecular separation. Meanwhile, no differences were detected in serum TRAP activity, trabecular thickness, bone surface, or bone surface/bone volume. Results showed laying hens with keel-bone fractures to have differences in bone metabolism, elements of home-ostasis, bone microstructure parameters, and BMD. These results suggest that keel-bone fractures may be associated with bone quality.

Meat quality is not only influenced by breed but also rearing environment. The aim of this study was to evaluate the influence of different housing environments on growth performance, carcase traits, meat quality, physiological response pre-slaughter and fatty acid composition in two pig breeds. A total of 120 growing pigs at 60-70 days of age were arranged in a 2 × 2 factorial design with the breeds (Duroc × Landrace × Large White [D × L × LW] and Duroc × Landrace × Min pig [D × L × M]) and environmental enrichment (barren concrete floor or enriched with straw bedding) as factors. Each treatment was performed in triplicate with ten pigs per replicate. The pigs housed in the enriched environment exhibited a higher average daily gain, average daily feed intake, saturated fatty acid percentage and backfat depth than the pigs reared in the barren environment. Plasma cortisol levels were lower and growth hormone higher in enriched compared to barren pens. The D × L × M pigs showed lower cooking loss compared with the D × L × LW pigs. Moreover, the D × L × M pigs exhibited poor growth performance but had a better water-holding capacity. Only carcase traits and meat quality interaction effects were observed. We concluded that an enriched environment can reduce preslaughter stress and improve the growth performance of pigs and modulate the fatty acid composition of pork products.

The effects of selenite addition on process performance and microbial communities during the mesophilic anaerobic digestion of pig manure were investigated. At low selenium concentration (0.1 mg/L), methane yield and methane production rate increased by 121% and 113%, respectively. High selenium concentration (30–120 mg/L) decreased methane yield by 23.1–100% and methane production rate by 1.3–100% owing to the reduced hydrolytic enzyme and F420 activities at initial phase of anaerobic digestion. Meanwhile, the inhibited activity of methane production could be completely recovered through a successive supplementing organic matter for selenite reduction. Besides, selenite addition also altered the relative abundance of hydrolytic and acetogenic bacteria, and increased the relative abundance of acetoclastic methanogen. These results suggested that the inhibited methane production was owing to the fact that the selenite-reducing microorganism competes with methane-producing microorganism for H2 and acetate, but selenite might not directly inhibit methane-producing microorganism.

Impaired semen quality and reproductive hormone levels were observed in patients during and after recovery from coronavirus disease 2019 (COVID-19), which raised concerns about negative effects on male fertility. Therefore, this study systematically reviews available data on semen parameters and sex hormones in patients with COVID-19.Systematic search was performed on PubMed and Google Scholar until July 18th, 2022. We identified relevant articles that discussed the effects of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) on male fertility.A total number of 1,684 articles were identified by using a suitable keyword search strategy. After screening, 26 articles were considered eligible for inclusion in this study. These articles included a total of 1,960 controls and 2,106 patients. When all studies were considered, the results showed that the semen parameters and sex hormone levels of patients infected with SARS-CoV-2 exhibited some significant differences compared with controls. Fortunately, these differences gradually disappear as patients recover from COVID-19.While present data show the negative effects of SARS-CoV-2 infection on male fertility, this does not appear to be long-term. Semen quality and hormone levels will gradually increase to normal as patients recover.

Zero-field splitting (ZFS) is a fundamental molecular property that is especially relevant for single-molecule magnets (SMMs), electron paramagnetic resonance spectra, and quantum computing. Developing a method that can accurately predict ZFS parameters can be very powerful for designing new SMMs. One of the challenges is to include external correlation in an inherently multiconfigurational open-shell species for the accurate prediction of magnetic properties. Previously available methods depend on expensive multireference perturbation theory calculations to include external correlation. In this paper, we present spin-orbit-inclusive multiconfiguration and multistate pair-density functional theory (MC-PDFT) calculations of ZFSs; these calculations have a cost comparable to complete-active-space self-consistent field (CASSCF) theory, but they include correlation external to the active space. We found that combining a multistate formulation of MC-PDFT, namely, compressed-state multistate pair-density functional theory, with orbitals optimized by weighted-state-averaged CASSCF, yields reasonably accurate ZFS results.

China is the third largest producer of milk in the world. Recent increases in milk production have been promoted by both an increase in individuals’ incomes and their high demand for fresh milk. The Chinese Holstein is one of the main breeds of dairy cattle in China. Other dairy breeds such as Holstein, Friesian, and Jersey can also be found in Chinese dairy herds. Like many others, the crossbreed cows improved by Holstein are also used for milk production. Management of dairy cattle mainly occurs in state-owned farms, hotel farms, or small private farms. Each form has its own problems and advantages. Like the increase in milk production, the consumption of dairy products has increased significantly in the past 30 years. This has resulted from the fast development of dairy processors, both in number and their capacity. Chinese people prefer liquid milks to powdered milks. Although a large amount of milk is produced in China, each year a large amount of foreign dairy products is imported by Chinese dairy processors.

The stress caused by sound is inevitable. The stress caused by noise and the positive effects of music can affect the endocrine of animals and their welfare. In this study, a total of 72 hybrid piglets (Large White × Duroc × Min pig) were randomly divided into 3 groups, including music (Mozart K.448, 60-70 dB), noise (recorded mechanical noise, 80-85 dB), and control (natural background sound,40 dB) groups. S-IgA (secretory immunoglobulin A), IL-6 (interleukin-6), IL-8 (interleukin-8), and positive emotion-related behaviors were used as indicators to discuss whether noise induced stress and inflammation in piglets or whether music could have positive effects. Six hours of auditory exposure were given daily (10:00-16:00), which lasted for 56 days. Behavioral responses of the piglets were observed, and the concentrations of salivary S-IgA and serum IL-6 and IL-8 were measured. The results showed that the concentration of S-IgA increased in the noise and control groups on the 57th day (P0.05); S-IgA concentration in the music group was unchanged after long-term music exposure. The concentrations of IL-6 and IL-8 showed that long-term noise exposure might lead to stress and inflammation in piglets. Tail-wagging and play behaviors of the piglets in the music group were significantly greater than those in the noise and control groups, which implied that long-term music exposure improved the emotional state of the piglets in a restricted and barren environment.

Evidence suggests that periodontitis contributes to the pathogenesis of inflammatory bowel disease, including Crohn’s disease and ulcerative colitis. However, few studies have examined the role of swallowing and saliva in the pathogenesis of gastrointestinal diseases. Saliva contains an enormous number of oral bacteria and is swallowed directly into the intestine. Here, we explored the influence of periodontitis salivary microbiota on colonic inflammation and possible mechanisms in dextran sulfate sodium (DSS)–induced colitis. The salivary microbiota was collected from healthy individuals and those with periodontitis and gavaged to C57BL/6 mice. Periodontitis colitis was induced by DSS for 5 d and ligature for 1 wk. The degree of colon inflammation was evaluated through hematoxylin and eosin staining, ELISA, and quantitative real-time polymerase chain reaction. Immune parameters were measured with quantitative real-time polymerase chain reaction, flow cytometry, and immunofluorescence. The gut microbiota and metabolome analyses were performed via 16S rRNA gene sequencing and liquid chromatography–mass spectrometry. Although no significant colitis-associated phenotypic changes were found under physiologic conditions, periodontitis salivary microbiota exacerbated colitis in a periodontitis colitis model after DSS induction. The immune response more closely resembled the pathology of ulcerative colitis, including aggravated macrophage M2 polarization and Th2 cell induction (T helper 2). Inflammatory bowel disease–associated microbiota, such as Blautia, Helicobacter, and Ruminococcus, were changed in DSS-induced colitis after periodontitis salivary microbiota gavage. Periodontitis salivary microbiota decreased unsaturated fatty acid levels and increased arachidonic acid metabolism in DSS-induced colitis, which was positively correlated with Aerococcus and Ruminococcus, suggesting the key role of these metabolic events and microbes in the exacerbating effect of periodontitis salivary microbiota on experimental colitis. Our study demonstrated that periodontitis contributes to the pathogenesis of colitis through the swallowing of salivary microbiota, confirming the role of periodontitis in systemic disease and providing new insights into the etiology of gastrointestinal inflammatory diseases.

Lung cancer is one of the leading causes of morbidity and mortality in the world. In the past decade, numerous studies focus on the prognostic nutritional index (i.e., a measure of serum albumin and lymphocyte in peripheral circulation) as a possible biomarker to predict the survival outcomes in cancer patients undergoing chemotherapy. Prognostic nutritional index can reliably predict the survivability outcomes by effectively quantifying the nutritional and immunological status of cancer patients. To date, only one review has attempted to evaluate the impact of the prognostic nutritional index on the survival outcomes in lung cancer patients with certain limitations. The goal of the present systematic review and meta-analysis is to bridge the gap in the literature and evaluate the capacity of the prognostic nutritional index for predicting the survivability outcomes in lung cancer patients undergoing chemotherapy. The aim of the study is to evaluate the impact of prognostic nutritional index scoring on survival outcomes in lung cancer patients undergoing chemotherapy. A systematic academic literature search was performed based on the PRISMA guidelines across Web of Science, EMBASE, CENTRAL, Scopus, and MEDLINE databases. A random-effect meta-analysis was performed to evaluate the impact of prognostic nutritional index scoring (i.e., high/low) on survival outcomes (i.e., progression-free survival, overall survival) in lung cancer patients undergoing chemotherapy. From 963 studies, 16 eligible studies with 4250 lung cancer patients (62.32 ± 5.08 years) undergoing chemotherapy were included. Our meta-analysis revealed worse mortality outcomes in terms of progression-free survival (HR: 1.31) and overall survival (1.21) for the group with a low prognostic nutritional index score as compared to the group with a high prognostic nutritional index score in lung cancer patients undergoing chemotherapy. Subsequent subgroup analyses further demonstrated markedly worse outcomes for progression-free survival (1.32) and overall survival (1.52) in non-small lung cancer patients with lower prognostic nutritional index scores. We provide preliminary evidence suggesting that lower prognostic nutrition index scores are associated with worse survivability outcomes (progression-free survival and overall survival) in lung cancer patients undergoing chemotherapy. We also show that lower prognostic nutrition index scores correlate with even worse survival outcomes in patients with non-small lung cancer histological subtype of lung cancer. These findings should help clinicians to stratify the risks associated with the chemotherapeutic management of lung cancer patients.

Summary Four different models of infection of chickens with Mycoplasma gallisepticum (MG) were evaluated. Normal or immunosuppressed chicks (10 days old) were infected with the MG Rlow strain via eye and nasal drops or by direct air sac injection. Bacterial load in the lungs was quantified and air sac and tracheal lesion scores, tracheal mucosal thickness and humoral immune responses were assessed. Serum antibody responses were assessed by use of a serum plate agglutination test. Three days post infection (dpi), all immunosuppressed chicks had developed significant respiratory signs. Chicks infected via air sac injection had significant differences in serum antibody and gross lesion scores at 5 dpi. All chicks had developed pathological changes by 7 dpi. Air sac inoculation of immunosuppressed chicks produced more significant (P ≤0.05) lesions, and these birds had the highest bacterial load in the lungs compared with other groups.

Twenty-four young adults with myopia in both eyes and no anisometropia participated in this study. Observers were instructed to read one A4-sized page of Chinese text at different levels of illuminance and text contrast, while their reading distance, head tilt angle and reading speed were recorded using an electromagnetic motion tracking system. Four illuminances (3, 30, 300 and 600 lx) and two text contrast levels (90% and 45%) were tested in randomised order. Observers tended to shorten their reading distance and increase their head tilt angle when reading at low illuminance. In addition, their reading speed was markedly slower at low illuminance and low contrast. These effects were found for both text contrast conditions but were greater at low contrast. Illuminance and text contrast play a critical role in myope’s reading behaviour. An illuminance of 300 lx or more with high-contrast text allows for good reading posture and rapid reading of Chinese text.

Laminar mixed convection in porous cavity with an isothermally heated block had been investigated numerically by using Non-orthogonal multiple-relaxation time lattice Boltzmann method (MRT-LBM). The effects of six different arrangements of the cold sources on the characteristics of fluid flow and heat transfer had been studied. Another important influencing factor was the direction of lid-driven. We investigated the effects of four different lid-driven directions on fluid flow and heat transfer when the top and bottom walls of the cavity maintained constant cold temperature. The results show that different arrangements of the cold sources produce different numbers of vortices with the Richardson number increases. As for Top-Left, Top-Right and Top-Bottom arrangements, these three arrangements always show high heat teansfer level. Additionally, the right-moving top and bottom walls exhibits best heat transfer characteristic than other three cases when Ri≤1, and the case of top and bottom walls moves in the opposite directions has best heat transfer performance than other three cases when Ri＞1. When the cold sources are arranged on the upper wall of the cavity, it shows better heat transfer performance.

The major constraint for livestock production in the Inner Mongolian Plateau is a feed shortage in winter. The objective of this study was to compare and evaluate the growth performance and meat quality of juvenile Mongolian lambs fed Inner Mongolian native grass in three forms: grass, hay, or pellets. Sixty Mongolian non-castrated male lambs in good health of the same age (6 months) and with similar body weight (28.83 ± 0.19 kg) were randomly divided into three groups that fed Inner Mongolian native grass, hay or pellets (5 lambs per pen). Fresh grass intake was higher than pellets intake, and hay intake was lower than pellets intake (both P

A new Gd 2 Zr 3 (MoO 4 ) 9 (GZM) ceramic was prepared using the solid-state method at a low sintering temperature. A single phase, with trigonal structure in R-3c space group, was confirmed by the X-ray diffractometer. The crystal structure was further investigated through the Rietveld refinement results. Scanning electron microscopy characterized the dense GZM samples sintered at 725–800 °C with homogeneous microstructures. The chemical bonds theory of complex crystals was employed to investigate the structure-property relations of GZM samples in detail. The intrinsic properties were explored by the far-infrared spectrum, and the calculated microwave dielectric properties were in good agreement with the measured values. It could be concluded that the microwave dielectric property of GZM was mainly ascribed to the ion polarization rather electronic. The optimum microwave dielectric properties with a permittivity ( e r ) of 10.78, a quality factor ( Q·f ) of 40,945 GHz and a temperature coefficient of resonant frequency ( τ f ) of −12.26 ppm/°C were achieved in GZM sample sintered at 725 °C.

Platinum was immobilized on magnetic silica gel by means of boronic, nitric, carboxylic or sulfuric acid ligands to give four heterogeneous Pt nano-catalysts, designated as Fe3O4@SiO2-BA@Pt, Fe3O4@SiO2-NA@Pt, Fe3O4@SiO2-CA@Pt and Fe3O4@SiO2-SA@Pt, respectively. Particles of these mono-dispersible Pt catalysts were 10–20 nm in size and could be separated for recycling by means of a magnet. Fe3O4@SiO2-BA@Pt (0.174 mmol/g Pt) showed the best catalytic activity and selectivity, which were better than Speier’s catalyst. Its turnover numbers were up to 1.7 × 106 and 1.1 × 106 for hydrosilylation of 1-hexene or styrene, respectively. This material could also catalyze the hydrosilylation of a broad range of alkenes and alkynes as substrates and methyldichlorosilane or triethoxysilane as silanes. Similar yields of 1-hexyl-methyldichlorosilane at the first and eighth runs (96.5% and 95.2%, respectively), together with a final Pt content of 0.171 mmol/g indicated the outstanding stability of Fe3O4@SiO2-BA@Pt under the catalytic reaction conditions.

In order to validate the evaluated nuclear data of iron, neutron leakage spectra in the range from 0.8 to 15 MeV from natural iron slab samples were measured by time-of-flight technique at 60° and 120°, the measurements were performed at China Institute of Atomic Energy (CIAE) using a D-T neutron source, the slab thicknesses were chosen to be 5 cm, 10 cm and 15 cm, corresponding to 1.08, 2.16 and 3.24 mean free paths for 14.5 MeV neutrons, respectively. Theoretical calculations were carried out by Monte Carlo neutron transport code MCNP-4C, using the evaluated nuclear libraries of iron from the CENDL-3.1, ENDF/B-VIII.0, JENDL-4.0, JEFF-3.3, and TENDL-2017. The experimental results were compared with the corresponding calculated ones. From the comparison, it was found that: (1) In the 12–15 MeV range, the results with the ENDF/B-VIII.0 library well reproduce the experimental ones at both 60°and 120°, but those with the JENDL-4.0, JEFF-3.3 and TENDL-2017 libraries are underestimated, especially at 120°; (2) In the 8.5-12 MeV energy range, the calculated neutron spectra with the TENDL-2017 library are underestimated by more than 35%, but those with the JENDL-4.0 library are overestimated around 20%.

Background: Target therapy has been one of the important strategies in new drug discovery and the resulting drug resistance has also been a serious problem for concern. At the same time, there are several cancer genes or pathways operating within a given cancer. Given these two things, the combination therapy will be needed for optimal therapeutic effect. Objective: Camptothecin and norcantharidin were thus chosen to construct a dual anticancer drugs assemblies mainly because CPT was the DNA-topoisomerase I inhibitor and norcantharidin could also suppress the cancer cell growth by inhibiting protein phosphatase. The designed conjugate of camptothecin and norcantharidin linked by alanine was expected to have dual target drug properties. Methods: EDCI/DMAP was chosen as a coupling agent for the coupling of CPT with substituted norcantharidin derivatives and CCK-8 method was used to test the cytotoxicity and intensity on human hepatoma cell line HepG2. Two kinds of enzymes, Top I and CDC 25B were selected to screen the binding affinity in molecular level. Results: Nine of dual targets camptothecin derivatives were smoothly synthesized by twice coupling in the condition of EDCI/DMAP in moderate yield. All of the synthesized compounds were characterized by 1HNMR and 13CNMR spectrum and exhibited strong potent inhibition against Hep G2, SW480, BGC803, and PANC-1 cell line in vitro. The newly synthesized camptothecin compounds, such as 3j and 3i have strengthened inhibition activity compared to camptothecin and norcantharidin. Conclusion: We have successfully synthesized a series of novel camptothecin derivatives constructed from three components of camptothecin, alanine and norcantharidin. These compounds not only preserved strong activity against several cancer cell lines in vitro, but also exhibited potential binding affinity to target Top I and CDC 25B. Therefore, these conjugates linked by alanine could suppress cancer cell growth by inhibiting Top I and protein phosphatase simultaneously, which makes it much valuable as a novel bi-functional target drug candidate to develop in vivo.

A smart design of transition metal nanocatalyst can efficiently improve its catalytic activity and use value. In this work, platinum (Pt) was successfully anchored to silica gel with phenylboronic acid group first time and formed nanoparticles (0.5–5 nm) which afforded a highly active supported catalyst for the hydrosilylation of olefins. The turnover number and regioselectivity in the reaction of methyldichlorosilane and 1-octene using 0.00000004 mol of the immobilized Pt catalyst approached 1,321,317 and 99% over 12 h. The corresponding hydrosilylation products in excellent yields and regioselectivities were obtained when we employed a broad range of terminal aliphatic olefins and methyldichlorosilane as substrates. The fully immobilized Pt nanoparticles could be recycled at least 10 runs without any obvious loss in catalytic activity.

A novel Ba2BiSbO6 microwave dielectric ceramic was prepared via the traditional solid-state method, and the microwave dielectric properties of Ba2BiSbO6 were investigated for the first time. The analysis of X-ray diffraction patterns indicated that the pure monoclinic Ba2BiSbO6 phase could be formed in the temperature range of 950–1150 °C. Rietveld refinement results further confirmed that Ba2BiSbO6 belonged to a monoclinic system with space group I2/m (12). Dense and homogeneous microstructures of Ba2BiSbO6 ceramics sintered at 1100–1150 °C could be revealed from the scanning electric microscope. The bond ionicity, lattice energy and coefficient of the thermal expansion were initially calculated based on the complex chemical bond theory. The complex dielectric constant and loss were gained from the fitting data of far infrared spectra, which were in good agreement with the measured values. The optimum microwave dielectric properties of er = 26.61, Q·f = 13,764 GHz (at 5.95 GHz) and τf = −26.6 ppm/°C were achieved in Ba2BiSbO6 ceramic sintered at 1100 °C.

Understanding the interplay among different magnetic exchange interactions and its physical consequences, especially in the presence of itinerant electrons and disorder, remains one of the central themes in condensed matter physics. In this vein, the coupling between antiferromagnetic and spin-glass orders may lead to large exchange bias, a property with potential broad technological applications. In this paper, we report the coexistence of antiferromagnetic order and spin-glass behaviors in the quasi-one-dimensional iron telluride ${\mathrm{TaFe}}_{1+x}{\mathrm{Te}}_{3}$ ($x=0.25$). Its antiferromagnetism is believed to arise from the antiferromagnetic interchain coupling between the ferromagnetically aligned FeTe chains along the $b$ axis, while the spin-glassy state stems from the disordered Fe interstitials. This dichotomic role of chain and interstitial sublattices is responsible for the large exchange bias observed at low temperatures, with the interstitial Fe acting as the uncompensated moment and its neighboring Fe chain providing the source for its pinning. This iron-based telluride may thereby represent a paradigm to study the large family of transition metal chalcogenides whose magnetic order or even dimensionality can be tuned to a large extent, forming a fertile playground to manipulate or switch the spin degrees of freedom thereof.

Verification and validation of the internal kink instability in tokamak have been performed for both gyrokinetic (GTC) and kinetic-MHD codes (GAM-solver, M3D-C1-K, NOVA, XTOR-K). Using realistic magnetic geometry and plasma profiles from the same equilibrium reconstruction of the DIII-D shot #141216, these codes exhibit excellent agreement for the growth rate and mode structure of the internal kink mode when all kinetic effects are suppresed. The simulated radial mode structures agree quantitatively with the electron cyclotron emission measurement after adjusting, within the experimental uncertainty, the safety factor q=1 flux-surface location in the equilibrium reconstruction. Compressible magnetic perturbations strongly destabilize the kink, while poloidal variations of the equilibrium current density reduce the growth rate of the kink. Furthermore, kinetic effects of thermal ions are found to decrease the kink growth rate in kinetic-MHD simulations, but increase the kink growth rate in gyrokinetic simulations, due to the additional drive of the ion temperature gradient and parallel electric field. Kinetic thermal electrons are found to have negligible effects on the internal kink instability., 16 pages, 10 figures

Microribonucleic acids (miRNAs) are small non-coding ribonucleic acids (ncRNAs), which can affect recognition of homologous sequences and interfere with transcription. It plays key roles in the initiation, development, resistance, metastasis or recurrence of cancers. Identifying circulatory indicators will positively improve the prognosis and quality of life of patients with early cancer. Previous studies have shown that miRNA is highly involved in cancer. In addition, miRNA derived from cancers can be encapsulated as exosomes and further extracted into circulatory systems to realize malignant functions. It indicates that circulating exosome-derived miRNAs have the potential to replace conventional biomarkers as cancer derived exosomes carrying miRNAs can be identified by specific markers and might be more stable and accurate for early diagnosis.

Palladium is one of the best metal catalysts for Suzuki cross-coupling reaction to synthesize unsymmetrical biaryl compounds. However, homogeneous palladium (Pd) is limited in an industrial scale due to the high cost, separation, removal, and recovery issues. In this paper, a novel, high activity magnetic nanoparticles (Fe3O4@SiO2-APBA-Pd) catalyst was prepared by a simple, cost-effective procedure. The as-prepared functional nanoparticles (Fe3O4@SiO2-APBA) with boric acid group immobilized Pd through adding Pd(OAc)2 to Fe3O4@SiO2-APBA in absolute ethanol and maintaining for a certain time under a nitrogen atmosphere. The as-prepared catalyst was characterized by FT-IR, SEM, EDX, TEM, ICP-MS, XPS, and XRD. The results showed that the Pd (0.2–0.6 nm) was successfully anchored on the magnetic silica material with boric acid group. The amount of Pd was 0.800 mmol g−1. This magnetic nanostructure (8–15 nm) is especially beneficial as a nanocatalyst because each nanoparticle can catalyze a reaction in a certain time without steric restriction, which could effectively improve the reaction efficiency. The current nanoparticles with the Pd catalyst could be used as a novel, green, and efficient heterogeneous catalyst for Suzuki reactions. This catalyst showed promising catalytic activity and excellent yields toward 14 kinds of Suzuki coupling reactions under mild reaction conditions, which was similar to homogeneous Pd and many reported heterogeneous Pd catalysts. In addition, the turnover number (TON) and turnover frequency (TOF) for the Suzuki reaction were high. TOF and TON were 9048 h−1 and 20 250 for the Suzuki reaction of bromobenzene and phenylboronic acid. Furthermore, the nanoparticles could be easily separated by a magnet, and could be used repeatedly seven times without any significant loss in activity.