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Background We aimed to evaluate the tolerability and efficacy of linezolid in children for treating suspected and diagnosed Gram-positive bacterial infections. Methods A systematic literature search was conducted up to April 23, 2021, using linezolid and its synonyms as search terms. Two reviewers independently identified and extracted relevant randomized controlled trials and prospective cohort studies. The extracted studies were included in a single-rate meta-analysis of adverse events and clinical outcomes using random-effects models. Results A total of 1082 articles were identified, and nine studies involving 758 children were included in the meta-analysis. The overall proportion of adverse events was 8.91% [95% confidence interval (CI) = 1.64%–36.52%], with diarrhea (2.24%), vomiting (2.05%), and rash (1.72%) being the most common. The incidences of thrombocytopenia and anemia were 0.68% and 0.16%, respectively. Some specific adverse events, including rash and gastrointestinal events, were more frequent in the oral administration subgroup. In terms of efficacy, the overall proportion of clinical improvement was 88.80% (95% CI = 81.31%–93.52%). Children with a history of specific bacteriological diagnosis or concomitant antibiotic therapy had a 1.13-fold higher clinical improvement than children without such histories. The proportion of microbial eradication was 92.68% (95% CI = 84.66%–96.68%). The proportion of all-cause mortality was 0.16% (95% CI = 0.00%–7.75%). Conclusions Linezolid was well-tolerated in pediatric patients and was associated with a low frequency of adverse events, such as anemia, thrombocytopenia, and neutropenia. Moreover, linezolid was effective in children with diagnosed and suspected Gram-positive infections.

Unlike bibenzyls derived from the vascular plants, lunularic acid (LA), a key precursor for macrocyclic bisbibenzyl synthesis in nonvascular liverworts, exhibits the absence of one hydroxy group within the A ring. It was hypothesized that both polyketide reductase (PKR) and stilbenecarboxylate synthase 1 (STCS1) were involved in the LA biosynthesis, but the underlined mechanisms have not been clarified. This study used bioinformatics analysis with molecular, biochemical and physiological approaches to characterize STCS1s and PKRs involved in the biosynthesis of LA. The results indicated that MpSTCS1s from Marchantia polymorpha catalyzed both C2→C7 aldol-type and C6→C1 Claisen-type cyclization using dihydro-p-coumaroyl-coenzyme A (CoA) and malonyl-CoA as substrates to yield a C6-C2-C6 skeleton of dihydro-resveratrol following decarboxylation and the C6-C3-C6 type of phloretin in vitro. The protein-protein interaction of PKRs with STCS1 (PPI-PS) was revealed and proved essential for LA accumulation when transiently co-expressed in Nicotiana benthamiana. Moreover, replacement of the active domain of STCS1 with an 18-amino-acid fragment from the chalcone synthase led to the PPI-PS greatly decreasing and diminishing the formation of LA. The replacement also increased the chalcone formation in STCS1s. Our results highlight a previously unrecognized PPI in planta that is indispensable for the formation of LA.

Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately depicting the relationship between system energy and lattice changes. In magnetic materials, two atomic scale degrees of freedom come into play: the lattice and the spin. However, accurately tracing the simultaneous evolution of both lattice and spin in magnetic materials at an atomic scale is a substantial challenge. This is largely due to the complexity involved in depicting the interaction energy precisely, and its influence on lattice and spin-driving forces, such as atomic force and magnetic torque, which continues to be a daunting task in computational science. Addressing this deficit, we present DeepSPIN, a versatile approach that generates high-precision predictive models of energy, atomic forces, and magnetic torque in magnetic systems. This is achieved by integrating first-principles calculations of magnetic excited states with deep learning techniques via active learning. We thoroughly explore the methodology, accuracy, and scalability of our proposed model in this paper. Our technique adeptly connects first-principles computations and atomic-scale simulations of magnetic materials. This synergy presents opportunities to utilize these calculations in devising and tackling theoretical and practical obstacles concerning magnetic materials.

SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during the phase transition are missing and unclear. Based on deep-potential molecular dynamics and self-consistent \textit{ab initio} lattice dynamics, we explore the lattice anharmonicity-induced tetragonal-to-cubic phase transition and explain this anomalous behavior during the phase transition. Our results indicate the significant role of the renormalization of third-order interatomic force constants to second-order terms. Our work provides a robust framework for evaluating the thermal transport properties during structural transformation, benefitting the future design of promising thermal and phononic materials and devices.

A 24-fold increase in GlcNAc-transferase ability through KfiA screening and engineering. An approach for heparosan oligosaccharide synthesis relying on single-function glycosyltransferases.

We report pore-scale statistical properties of temperature and thermal energy dissipation rate in a two-dimensional porous Rayleigh-B\'enard (RB) cell. High-resolution direct numerical simulations were carried out for the fixed Rayleigh number ($Ra$) of $10^{9}$ and the Prandtl numbers ($Pr$) of 5.3 and 0.7. We consider sparse porous media where the solid porous matrix is impermeable to both fluid and heat flux. The porosity ($\phi$) range $0.86 \leq \phi \le 0.98$, the corresponding Darcy number ($Da$) range $10^{-4}, Comment: 30 pages, 16 figures

GeMnTe2 adopts a cubic rock salt structure and is a promising mid-temperature thermoelectric material. The pair distribution function analysis of neutron total scattering data, however, indicates that GeMnTe2 is locally distorted from the ideal rock salt structure with Ge2+ cations being discordant and displaced ∼0.3 Å off the octahedron center. By alloying GeMnTe2 with SbTe, the carrier concentration can be tuned in GeMnTe2-x%SbTe (x = 15.1), leading to converged multiple broad valence bands and a high Seebeck coefficient of >200 μV K−1 from 300 to 823 K. The system exhibits a large density-of-state effective mass of >10 me and a high weighted mobility of 80 cm2 V−1 s−1, leading to a power factor of 15 μWcm−1 K−2 at 823 K. The composition GeMnTe2-15.1%SbTe exhibits very low lattice thermal conductivity of ∼0.5 Wm−1 K−1 at 823 K, attributed to the combination of oX-centering cations in the rock salt structure, Ge/Mn positional disorder, dislocations, and abundant Ge-rich and Mn-rich nanoparticles. A ZT value of ∼1.5 can be achieved for GeMnTe2-15.1%SbTe with a ZTave of 0.96 in the temperature range of 400−823 K. Agency for Science, Technology and Research (A*STAR) Ministry of Education (MOE) Submitted/Accepted version Yan Qingyu acknowledges MOE ACRF Tier 1 RG128/21 and Singapore A*STAR project A19D9a0096.

Atomic simulations hold significant value in clarifying crucial matters such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately depicting the relationship between system energy and lattice changes. In magnetic materials, two atomic scale degrees of freedom come into play: the lattice and the magnetic moment. Nonetheless, precisely portraying the interaction energy and its impact on lattice and spin-driving forces, such as atomic force and magnetic torque, remains a formidable task in the computational domain. Consequently, there is no atomic-scale approach capable of elucidating the evolution of lattice and spin at the same time in magnetic materials. Addressing this knowledge deficit, we present DeepSPIN, a versatile approach that generates high-precision predictive models of energy, atomic forces, and magnetic torque in magnetic systems. This is achieved by integrating first-principles calculations of magnetic excited states with advanced deep learning techniques via active learning. We thoroughly explore the methodology, accuracy, and scalability of our proposed model in this paper. Our technique adeptly connects first-principles computations and atomic-scale simulations of magnetic materials. This synergy presents opportunities to utilize these calculations in devising and tackling theoretical and practical obstacles concerning magnetic materials., 8 pages, 4 figures

AIMS Data regarding clinical pharmacokinetic/toxicodynamic (PK/TD) of polymyxin B is short of direct quantitative data. This study aims to investigate the risk factors of polymyxin B associated acute kidney injury (AKI) and to assess the relationship between polymyxin B plasma levels and its nephrotoxicity. METHODS A retrospective study was performed in adult patients treated with polymyxin B. Risk factors associated with AKI and plasma trough concentrations of polymyxin B were identified via medical record review. A multivariate logistic regression model was established and the risk of polymyxin B-associated AKI were predicted by a receiver operating characteristic curve, with maximal Youden index used to identify safety thresholds among the study population. RESULTS Fifty-four adult patients were included in the study. AKI was detected in 14 patients during polymyxin B treatment (25.9%, 14 out of 54). Cmin (odds ratio [OR] 2.071; 95% confidence interval [CI] 1.235-3.472) and baseline serum creatinine (OR 1.024; 95% CI 1.005-1.043) were significant independent risk factors for developing AKI. The area under the ROC curve of the combined predictor was larger based on the above factors. When the Youden index was at maximum, the optimal cut-off point was 6.678 of the ROC curve. When Cmin ≥ 3.13 mg/L, the probability of AKI was more than 50%. CONCLUSION In this study, when the calculated combined predictor value was >6.678, there was an increased risk of AKI. Maintaining a polymyxin B Cmin level below 3.13 mg/L may be helpful in reducing the incidence of polymyxin B associated nephrotoxicity.

A major fraction of secondary energy consumed for our daily activities, such as electricity and low-grade heat sources, emanates from the conversion of fossil fuels in power plants. In the seawater desalination processes, the energy efficiency is usually expressed in kWh electricity or kWh of low-grade heat per unit volume of water produced. Although kWh energy unit provides a quantitative measure of input energy, it has subtly omitted the embedded quality of supplied energy to desalination plants. In assuming the equivalency across dissimilar energy forms, it results in a thermodynamic misconception that has eluded the desalination industry hitherto, i.e., not all units of derived energy are created equal. An incomplete energy efficacy approach may result in the inferior selection of desalination processes to be deployed;—a phenomenon observed in the trend of installed desalination capacity globally. Operating a less efficient desalination plant over its lifespan would create much economic burdens including a higher unit cost of water, higher CO2 emissions and greater brine discharge to the environment. This book chapter clarifies the key concept and a thermodynamic framework to rectify the misconception in energy consumption, permitting energy planners and designers to optimize deployment of future desalination plants for energy sustainability. We have derived conversion factors to convert assorted derived energies into standard primary energy for fair comparison.

This study aims to assess the risk factors for insufficient vancomycin concentrations for its prophylactic use in adult patients undergoing cardiac surgery with cardiopulmonary bypass (CPB) and to modify dosing regimen to achieve appropriate plasma concentrations. A total of 27 patients with vancomycin dosing of 1 to 1.5 g based on weight cut-off of 67 kg were included, of which only 13 (48.15%) had vancomycin plasma concentration15 mg/L at surgical closure. Risk factors of vancomycin concentration15 mg/L at surgical site closure were confirmed by multivariate logistic regression analysis, which showed CPB duration was an independent predictor. Patients with CPB duration4 hours had significantly lower vancomycin concentrations and lower proportion in achieving target vancomycin concentration at the end of CPB and surgical closure. For patients with CPB4 hours, the modified dosing regimen that a second dose of 0.5 to 0.75 g added at 4

Objectives: This study aims to characterize the population pharmacokinetics of polymyxin B in lung transplant recipients and optimize its dosage regimens.Patients and methods: This prospective study involved carbapenem-resistant organisms-infected patients treated with polymyxin B. The population pharmacokinetic model was developed using the NONMEM program. The clinical outcomes including clinical treatment efficacy, microbiological efficacy, nephrotoxicity, and hyperpigmentation were assessed. Monte Carlo simulation was performed to calculate the probability of target attainment in patients with normal or decreased renal function.Results: A total of 34 hospitalized adult patients were included. 29 (85.29%) patients were considered of clinical cure or improvement; 14 (41.18%) patients had successful bacteria elimination at the end of the treatment. Meanwhile, 5 (14.71%) patients developed polymyxin B-induced nephrotoxicity; 19 (55.88%) patients developed skin hyperpigmentation. A total of 164 concentrations with a range of 0.56–11.66 mg/L were obtained for pharmacokinetic modeling. The pharmacokinetic characteristic of polymyxin B was well described by a 1-compartment model with linear elimination, and only creatinine clearance was identified as a covariate on the clearance of polymyxin B. Monte Carlo simulations indicated an adjusted dosage regimen might be needed in patients with renal insufficiency and the currently recommended dose regimens by the label sheet of polymyxin B may likely generate a subtherapeutic exposure for MIC = 2 mg/L.Conclusion: Renal function has a significant effect on the clearance of polymyxin B in lung transplant recipients, and an adjustment of dosage was needed in patients with renal impairments.

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive spin-constrained density functional theory formalism. Applying it to the simulation of itinerant ferromagnetic Fe, we present the potential energy surface comprising longitudinal and transverse variations of magnetization. Moreover, this method enables us to identify the delicate coupling between the magnetic moments and other degrees of freedom by following energy variation. As manifestations, magnetic interaction, electronic band structure, and phonon dispersion curves are illustrated for single-layered CrI$_3$ with excited magnetic configuration. All the above information can be obtained not only for spin fluctuations but also for non-collinear spin configurations with arbitrarily modulations; thus, it holds promise for future applications in condensed-matter physics research.

Background: Linezolid is associated with myelosuppression, which may cause failure in optimally treating bacterial infections. The study aimed to define the pharmacokinetic/toxicodynamic (PK/TD) threshold for critically ill patients and to identify a dosing strategy for critically ill patients with renal insufficiency.Methods: The population pharmacokinetic (PK) model was developed using the NONMEM program. Logistic regression modeling was conducted to determine the toxicodynamic (TD) threshold of linezolid-induced myelosuppression. The dosing regimen was optimized based on the Monte Carlo simulation of the final model.Results: PK analysis included 127 linezolid concentrations from 83 critically ill patients at a range of 0.25–21.61 mg/L. Creatinine clearance (CrCL) was identified as the only covariate of linezolid clearance that significantly explained interindividual variability. Thirty-four (40.97%) of the 83 patients developed linezolid-associated myelosuppression. Logistic regression analysis showed that the trough concentration (Cmin) was a significant predictor of myelosuppression in critically patients, and the threshold for Cmin in predicting myelosuppression with 50% probability was 7.8 mg/L. The Kaplan–Meier plot revealed that the overall median time from the initiation of therapy to the development of myelosuppression was 12 days. Monte Carlo simulation indicated an empirical dose reduction to 600 mg every 24 h was optimal to balance the safety and efficacy in critically ill patients with CrCL of 30–60 ml/min, 450 mg every 24 h was the alternative for patients with CrCL Conclusion: Renal function plays a significant role in linezolid PKs for critically ill patients. A dose of 600 mg every 24 h was recommended for patients with CrCL

Background: Presently, colistin is commercially available in two different forms, namely, colistin sulfate and its sulphomethylated derivative, colistimethate sodium (CMS). However, in the currently reported studies, most of the clinical studies on colistin for parenteral use are referred to as CMS. Data on the pharmacokinetics (PK), clinical efficacy, and side effects of colistin sulfate in clinical use have not been reported.Methods: This retrospective study was performed on carbapenem-resistant organism (CRO)-infected patients treated with colistin sulfate for more than 72 h. The population pharmacokinetic model was developed using the NONMEM program. The clinical outcomes including clinical treatment efficacy, microbiological eradication, and nephrotoxicity were assessed. Monte Carlo simulation was utilized to calculate the probability of target attainment (PTA) in patients with normal or decreased renal function.Results: A total of 42 patients were enrolled, of which 25 (59.52%) patients were considered clinical treatment success and 29 (69.06%) patients had successful bacteria elimination at the end of treatment. Remarkably, no patient developed colistin sulfate-related nephrotoxicity. A total of 112 colistin concentrations with a range of 0.28–6.20 mg/L were included for PK modeling. The PK characteristic of colistin was well illustrated by a one-compartment model with linear elimination, and creatinine clearance (CrCL) was identified as a covariate on the clearance of colistin sulfate that significantly explained inter-individual variability. Monte Carlo simulations showed that the recommended dose regimen of colistin sulfate, according to the label sheet, of a daily dose of 1–1.5 million IU/day, given in 2–3 doses, could attain PTA > 90% for MICs ≤ 0.5 μg/mL, and that a daily dose of 1 million IU/day could pose a risk of subtherapeutic exposure for MIC ≥1 μg/ml in renal healthy patients.Conclusion: Renal function significantly affects the clearance of colistin sulfate. A dose of 750,000 U every 12 h was recommended for pathogens with MIC ≤1 μg/ml. The dosage recommended by the label inserts had a risk of subtherapeutic exposure for pathogens with MIC ≥2 μg/ml. Despite higher exposure to colistin in patients with acute renal insufficiency, dose reduction was not recommended.

Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable development. Molecular dynamics is a versatile theoretical calculation approach for the investigation of the dynamical properties of ferroelectric perovskites. However, molecular dynamics simulation of ferroelectric perovskites has been limited to simple systems, since the conventional construction of interatomic potential is rather difficult and inefficient. In the present study, we construct a machine-learning interatomic potential of KNbO3 (as a representative system of (K,Na)NbO3) by using a deep neural network model. Including first-principles calculation data into the training dataset ensures the quantum-mechanics accuracy of the interatomic potential. The molecular dynamics based on machine-learning interatomic potential shows good agreement with the first-principles calculations, which can accurately predict multiple fundamental properties, e.g., atomic force, energy, elastic properties, and phonon dispersion. In addition, the interatomic potential exhibits satisfactory performance in the simulation of domain wall and temperature-dependent phase transition. The construction of interatomic potential based on machine learning could potentially be transferred to other ferroelectric perovskites and consequently benefits the theoretical study of ferroelectrics.

Under the physical mixed doping of different amounts of SiO2, high temperature in-situ XRD, TEM, XPS and Rietveld full spectrum fitting were used to analyze the change rule of chemical bond and the influence of silicon on the transformation mechanism of anatase to rutile (A→R) TiO2.The results show that the influence mechanism is controlled by distortion energy and crystal nucleus formation. When the doping amount of SiO2 is less than 7.5% (mass fraction, the same as below), the phase transition is inhibited. At this point, Si4+ replaces Ti4+ ions in the titanium dioxide lattice, resulting in distortion and inhibiting the A→R transformation of titanium dioxide. When the doping amount of SiO2 is greater than 7.5%, it is the promotion effect. At this time, the excess SiO2 acts as the crystal nucleus of rutile, thus promoting the transformation of A→R.

Limited data are available for ceftazidime-avibactam (CZA) dosing in patients receiving renal replacement therapy, especially the data on the dosing in patients receiving intermittent hemodialysis (IHD). In this report, we firstly described a case in which CZA was administered as 2.5 g after each time of IHD, and a dose of 1.25 g was added on the 48

Evidence supports linezolid therapeutic drug monitoring as the exposure–response relationship has been identified for toxicity among patients receiving linezolid, but the data to establish the upper limit are limited and the published toxicity thresholds range widely. The purpose of this study was to determine the linezolid exposure–toxicity thresholds to improve the safety of linezolid. This is a multicenter retrospective study of adult patients treated with linezolid from 2018 to 2019. The population pharmacokinetic model of linezolid was established based on 270 plasma concentrations in 152 patients, which showed creatinine clearance and white cell count are covariates affecting the clearance of linezolid, and serum albumin is the covariate affecting the volume of distribution. Classification and regression tree analysis was used to determine the linezolid exposure thresholds associated with an increased probability of toxicity. Among 141 patients included for toxicity analysis, the rate of occurring toxicity was significantly higher among patients with an AUC0-24, d1 ≥163 mg h/L, AUC0-24, d2 ≥207 mg h/L, AUC0-24, ss ≥210 mg h/L, and Cmin,d2 ≥6.9 mg/L, Cmin,ss ≥6.9 mg/L, while no threshold was discovered for Cmin, d1. Those exposure thresholds and duration of linezolid treatment were independently associated with linezolid-related toxicity in the logistic regression analyses. In addition, the predictive performance of the AUC0-24 and Cmin thresholds at day 2 and steady state were close. Considering that the AUC estimation is cumbersome, Cmin threshold at 48 h and steady state with a value of ≥6.9 mg/L is recommended to improve safety, especially for patients with renal insufficiency and patients with low serum albumin.

Owing to the excellent catalysis properties of Ag-Au binary nanoalloy, nanostructured Ag-Au, such as Ag-Au nanoparticles and nanopillars, have been under intense investigation. To achieve high accuracy in molecular simulations of the Ag-Au nanoalloys, the surface properties are required to be modeled with first-principles precision. In this work, we propose a generalizable machine-learning interatomic potential for the Ag-Au nanoalloys based on deep neural networks, trained from a database constructed with the first-principle calculations. This potential is highlighted by the accurate prediction of Au (111) surface reconstruction and the segregation of Au towards the Ag-Au nanoalloy surface, where the empirical force field failed in both cases. Moreover, regarding the adsorption and diffusion of adatoms on surfaces, the overall performance of our potential is better than the empirical force fields. We stress that the reported surface properties are blind to the potential modeling in the sense that none of the surface configurations is explicitly included in the training database, therefore, the reported potential is expected to have a strong ability of generalization to a wide range of properties and to play a key role in the investigation of nanostructured Ag-Au evolution, where the accurate descriptions of free surfaces are necessary.

Self-accommodation microstructure, a typical crystallographic texture developed from phase transformation, is often observed in various alloys. In this work, a molecular dynamics simulation was conducted to reveal the fine details of self-accommodation microstructure evolution during the phase transformation from austenite to ferrite in pure iron. The growth and shrinkage of ferrite grains with different orientation relationships (ORs) are interpreted based on the analysis combining the elastic interaction energy and the interfacial energy. It was found that the strain energy determines the priority of potential ORs, while the interfacial energy selects the specific preferred ORs to form. The present atomistic process and energetic interpretation of the self-accommodation microstructure provide helpful insight into phase transformation textures observed in various alloys.

An accurate tensor estimation function is a guarantee for acquiring a reliable underground electrical structure model. The past studies regarding transmission functions aim at obtaining smooth and continuous sounding curves through the time domain by data screening means such as least square, robust and remote reference processing methods as well as digital filtering techniques such as wavelet denoising, empirical mode decomposition and Hilbert–Huang transform denoising. As SNRs in different field measurement sites are different, if different data processing algorithms like single-site processing, remote reference processing, magnetic field correlation-based remote reference processing and magnetic channel sharing are used for data processing at the same measuring site, 3N-2 groups of sounding curves with different qualities will be obtained. Manual screening method has been mainly used in the past for screening of the abovementioned 3N-2 groups of sounding curves. If the quantity of sounding site is large, this manual screening method is of low efficiency without quantitative screening indexes. In this paper, discrete Frechet distance is mainly utilized to carry out quantitative screening of 3N-2 groups of sounding curves processed through the abovementioned four processing methods in order to obtain smooth, continuous and reliable sounding curves, thus avoiding subjectivity and low efficiency problems in the past manual screening. A quantitative sorting of all kinds of data processing results can be conducted, and the optimal sounding curve is finally picked out for data inversion. The above sounding curve selection result has improved processing accuracy of magnetotelluric data.

Background Although depression is the leading cause of disability worldwide, its pathophysiology is poorly understood. Our previous study showed that hippocampal peroxisome proliferator-activated receptor δ (PPARδ) overexpression displays antidepressive effect and enhances hippocampal neurogenesis during chronic stress. Herein, we further extended our curiosity to investigate whether downregulating PPARδ could cause depressive-like behaviors through downregulation of neurogenesis. Methods Stereotaxic injection of lentiviral vector, expressing short hairpin RNA complementary to the coding exon of PPARδ, was done into the bilateral dentate gyri of the hippocampus, and the depression-like behaviors were observed in mice. Additionally, hippocampal neurogenesis, brain-derived neurotrophic factor and cAMP response element-binding protein were measured both in vivo and in vitro. Results Hippocampal PPARδ knockdown caused depressive-like behaviors and significantly decreased neurogenesis, neuronal differentiation, levels of mature brain-derived neurotrophic factor and phosphorylated cAMP response element-binding protein in the hippocampus. In vitro study further confirmed that PPARδ knockdown could inhibit proliferation and differentiation of neural stem cells. Furthermore, these effects were mimicked by repeated systemic administration of a PPARδ antagonist, GSK0660 (1 or 3 mg/kg i.p. for 21 d). Conclusions These findings suggest that downregulation of hippocampal PPARδ is associated with depressive behaviors in mice through an inhibitory effect on cAMP response element-binding protein/brain-derived neurotrophic factor-mediated adult neurogenesis in the hippocampus, providing new insights into the pathogenesis of depression.

Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the phonon-strain interaction due to the complex, inhomogeneous, and long-distance features of the strain field in real materials. Dislocations provide us with an excellent model to investigate these inhomogeneous strain fields. In this study, non-equilibrium molecular dynamics simulations were used to study the lattice thermal conductivity of PbTe under different strain status tuned by dislocation densities. The extended 1D McKelvey-Shockley flux method was used to analyze the frequency dependence of phonon scattering in the inhomogeneously strained regions of dislocations. A spatially resolved phonon dislocation scattering process was shown, where the unequal strain in different regions affected the magnitude and frequency-dependence of the scattering rate. Our study not only advances the knowledge of strain scattering of phonon propagation but offers fundamental guidance on optimizing thermal management by structure design., 31 pages,13 figures

Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures. Molecular dynamics (MD) simulation is the most used methods to address thermal transportation mechanisms in devices or microstructures of nano-meters. However, the implementation of MD is limited in SiC because of lacking accurate inter-atomic potentials. In this work, using the Deep Potential (DP) methodology, we developed two inter-atomic potentials (DP-IAPs) for SiC based on two adaptively generated datasets within the density functional approximations at the local density and the generalized gradient levels. These two DP-IAPs manifest their speed with quantum accuracy in lattice dynamics simulations as well as scattering rate analysis of phonon transportation. Combining with molecular dynamics simulations, the thermal transport and mechanical properties were systematically investigated. The presented methodology and the inter-atomic potentials pave the way for a systematic approach to model heat transport in SiC related devices using multiscale modelling.

We present a numerical study of vorticity production and transport in the two-dimensional Rayleigh-B��nard (RB) convection. Direct numerical simulations are carried out in the Rayleigh number ($Ra$) range $10^{5}\le Ra \le 10^{6}$, the Prandtl number ($Pr$) of 0.71, and the aspect ratio ($��$) of the convection cell range $0.75\le ��\le 6$. We found that the flow structure and temperature distribution vary with $��$ greatly due to multiple vortices interaction. Further investigation on the vorticity production and transport reveals that, in the RB convection, in addition to the vorticity production due to wall shear stress, buoyancy produces significant vorticity in the bulk region. The produced vorticity is transported via advection and diffusion. An interesting finding is that the main vortices and the corner vortices can be visualized via the contour of buoyancy-produced vorticity. Although a vigorous definition of the vortex is still lacking in the community, our efficient vortex visualization approach in the RB convection may shed light on further research toward vortex identification. We also found that the spatial distribution of vorticity flux along the wall is positively correlated with that of the Nusselt number ($Nu$), suggesting the amount of vorticity that enters the flow is directly related to the amount of thermal energy that enters the flow., 23 pages, 13 figures

As one of the three-dimensional (3D) bioprinting techniques with great application potential, laser-induced-forward-transfer (LIFT) based laser assisted bioprinting (LAB) transfers the bioink through a developed jet flow, and the printing quality highly depends on the stability of jet flow regime. To understand the connection between the jet flow and printing outcomes, a Computational Fluid Dynamic (CFD) model was developed for the first time to accurately describe the jet flow regime and provide a guidance for optimal printing process planning. By adopting the printing parameters recommended by the CFD model, the printing quality was greatly improved by forming stable jet regime and organized printing patterns on the substrate, and the size of printed droplet can also be accurately predicted through a static equilibrium model. The ultimate goal of this research is to direct the LIFT-based LAB process and eventually improve the quality of bioprinting.

Optical fiber cascaded Fabry–Perot interferometers temperature sensors based on Vernier effect are studied in detail by theoretical simulation. The simulation results show that the free spectrum range (FSR) difference of the two Fabry–Perot interferometers affects the temperature sensitivity. When the value of the FSR difference is positive, the temperature sensitivity is positive too. Otherwise, the temperature sensitivity is negative. Furthermore, the temperature sensitivity of the Fabry–Perot interferometer sensors based on Vernier effect is higher with the FSR difference smaller. Therefore, we propose a method for controlling the sensitivity of the Fabry–Perot interferometer sensors based on Vernier effect by adjusting the difference of the two FSR.

Magnetic axis rotation (MAR) in ferromagnetic (FM) layers is crucial for strain-mediated converse magnetoelectric coupling. Employing the density functional theory (DFT), we computationally study the magnetic anisotropy of selected deformed FM materials such as body-centered iron. The results show that the short axis is more energy-favorable at high in-plane strain difference than previously predicted phenomenologically. This anomalous trend and the complex energy behaviors at different strain conditions explain why spin-lattice dynamics (SLD) simulation does not produce in-plane MAR and imply couplings between different energy terms together with high order coefficient contributions.

Through the study of the geological conditions of potash deposits in China from recent years, a new understanding of potash theories has arisen that appropriate Chinese geological features. Important progress and substantial breakthroughs have been gained in the direction and management of potash prospecting: (1) Important breakthroughs in continental potassium prospecting: The “Quaternary gravel type deep potassium rich brine metallogenic model in western Qaidam” ensures Quaternary deep potassium rich brine prospecting will grow new KCl resources by 350 Mt, providing a resource guarantee for meeting the Chinese demand for sylvite. (2) The Marine facies potash prospecting shows good prospects: the determination of the new type of Triassic polyhalite potash ore deposits in Sichuan provide an important scientific basis for the establishment of exploration planning and the selection of exploration target areas for polyhalite minerals in the Sichuan Basin; The “two-storey potash deposits model” in southwestern Yunnan has been confirmed, which indicates prospects for the exploration of potash in the deeper Marine facies in southwestern Yunnan are likely to be successful. The discovery of a high concentration of rich bromite salt and potash salt in the Paleogene of the Kuqa depression and the southwestern Tarim region provides strong support for the likelihood large-scale potash deposits exist in these regions.

Sepsis associated encephalopathy (SAE) is the most common encephalopathy in ICU and may contribute to a high mortality. Few data are available on the risk and outcome of SAE after patients with gastrointestinal (GI) perforation.

Sintering is an important production process in iron and steel metallurgy. Carbon fuel consumption accounts for about 80% of the total energy consumption in the sintering process. To enhance the efficiency of carbon fuel consumption, we need to determine the factors affecting carbon efficiency and build a model of it. In this paper, the CO/CO2is taken to be a measure of carbon efficiency, and a cascade predictive model is built to predict it. This model has two parts: the key state parameter submodel and the CO/CO2submodel. The submodels are built using particle swarm optimization-based back propagation neural networks (PSO-BPNNs). Based on the mechanism analysis, spearman’s rank correlation coefficient (SRCC) and stepwise regression analysis (SRA) are used to determine the relationship between the process parameters, in order to determine the inputs of each submodel. Finally, the results of a simulation show the feasibility of the cascade model, which will serve as the basic model for the optimization and control of the carbon efficiency of the sintering process.

B4C/Al MMC is one of the most potential neutron-shielding materials. The poor wettability of B4C/Al interface damages the mechanical properties. To understand the alloying (or doping) effects in improving the wettability of B4C/Al interfaces, we investigated the Al(111)/AlB2(0001) and Al(111)/TiB2(0001) interfacial structures via a combined approach of experiment and DFT calculations. We find a larger work of adhesion (Wad) on the Al(111)/TiB2(0001) than the Al(111)/AlB2(0001) interfaces. The subsequently calculated partial density of states (PDOS) of doped-diborides show fewer anti-bonding states in Al(111)/TiB2(0001) than in Al(111)/AlB2(0001), which contribute to a stronger bonding between Ti-3d and B-2p states and lead to a higher Wad and better wetting. Furthermore, we predict improved wettability of Al/B4C by V-doping, because of the fewer anti-bonding states in vanadium-boron molecular orbitals. The same approach developed in this study may be applied for general design of alloy elements to improve the interfacial wetting of alloy-semiconductor systems.

Valid interpretations require precise and accurate determination of magnetotelluric impedance. Although remote reference magnetotellurics has been extensively investigated, majority of these studies have focused on the non-correlation between noise and signal or between the noise in the base station and that in the reference station. Few works have explored the correlation between magnetic signals in the base station and in the reference station. This study analyzes the effects of remote reference magnetotellurics on the sounding curve under different noise intensities in the base station. Results showed that regular remote reference magnetotellurics induce a limited quality-improving effect on the sounding curve and fail to satisfy the further data processing requirements at a low signal-to-noise ratio (SNR), suggesting that regular remote reference magnetotelluric methods cannot obtain an accurate transfer function under a low SNR for a time series. Comparison of various magnetic field data revealed that a strong correlation exists among magnetic signals 60 km apart at the Longmenshan area. Thus, the remote reference magnetotelluric method based on the magnetic field correlation between the base and reference stations is proposed to screen the power spectrum and undo the noise. The effectiveness and correctness of the proposed method are validated by the results of the theoretical and field data processing and of the intermediate data analysis, further proving that the remote reference magnetotelluric method based on magnetic field correlation is superior to the regular remote reference magnetotelluric method.

Depression is a progressive and chronic syndrome and commonly related to several neuropsychiatric comorbidities, of which depression is the most studied. Population-based studies have suggested a positive role of statins in ameliorating depression risk. However, the role of statins in the treatment of diabetes-related depression has not been well examined. Herein, we investigated the effects of lovastatin (LOV) on depressive phenotypes in streptozotocin-induced diabetic mice. The data suggested that the treatment of LOV at 10 or 20 mg/kg for 3 weeks markedly prevented diabetes-associated depressive behaviors reflected by better performance in the sucrose preference test, tail suspension test, and novelty-suppressed feeding test. The study further showed that these treatments improved the hippocampal neurogenesis as evidenced by increased bromodeoxyuridine-positive cells in the dentate gyrus with higher expression of mature brain-derived neurotrophic factor and increased phosphorylation of cAMP-response element-binding protein. As expected, diabetic mice treated with LOV showed significant improvement of hyperlipidemia rather than hyperglycemia. These results suggest that LOV may be employed as a drug for the treatment of diabetes-related depression.

Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation is unknown. Here we perform non-equilibrium molecular dynamics simulation to study phonon transport in PbTe crystal with dislocations by excluding boundary scattering and strain coupling effect. The frequency-dependent heat flux, phonon mode analysis, and frequency-dependent phonon mean free paths (MFPs) are presented. The thermal conductivity of PbTe with dislocation density on the order of 10^15m^-2 is decreased by 62%. We provide solid evidence of strong localization of phonon modes in dislocation sample. Moreover, by comparing the frequency-dependent phonon MFPs between atomistic modeling and traditional theory, it is found that the conventional theories are inadequate to describe the phonon behavior throughout the full phonon spectrum, and large deviation to the well-known semi-classical Matthiessen's rule is observed. These results provide insightful guidance for the development of PbTe based thermoelectrics and shed light on new routes for enhancing the performance of existing thermoelectrics by incorporating dislocations.

Depression is a chronic and progressive syndrome and commonly associated with several neuropsychiatric comorbidities, of which depression is the most studied. It has been demonstrated that statins also have anti-inflammatory and immunomodulatory properties, which being explored for potential benefits in depression. However, the role of statins in the treatment of diabetes-related depression has not been well examined. Herein, we investigated the effects of atorvastatin on depressive behaviors and neuroinflammation in streptozotocin-induced diabetic mice. Our data indicated that oral administration of atorvastatin at 10 or 20 mg/kg for 3 weeks markedly ameliorated diabetes-associated depressive behaviors reflected by better performance in sucrose preference test (SPT), tail suspension test (TST), and novelty-suppressed feeding test (NSFT). The study further showed that atrovastatin decreased the expression of nucleus NF-κB p65 expression and ameliorated neuroinflammatory responses in prefrontal cortex as evidenced by less Iba-1-positive cells and lower inflammatory mediators including IL-1β and TNF-α. As expected, atorvastatin-treated diabetic mice exhibited significant improvement of hyperlipidemia rather than hyperglycemia. These results suggest that atorvastatin has the potential to be employed as a therapy for diabetes-related depression.

Large Rashba effect efficiently tuned by an external electric field is highly desired for spintronic devices. Using first-principles calculations, we demonstrate that large Rashba splitting is locked at conduction band minimum in ferroelectric Bi(Sc/Y/La/Al/Ga/In)O3/PbTiO3 heterostructures where the position of Fermi level is precisely controlled via its stoichiometry. Fully reversible Rashba spin texture and drastic change of Rashba splitting strength with ferroelectric polarization switching are realized in the symmetric and asymmetric heterostructures, respectively. By artificially tuning the local ferroelectric displacement and the orbital hybridization, the synergetic effect of local potential gradient and orbital overlap on the dramatic change of splitting strength is confirmed. These results improve the feasibility of utilizing Rashba spin-orbit coupling in spintronic devices.

Magnetic properties of thermally aged Fe-Cu alloys with pre-deformation have been evaluated to improve the understanding of using magnetic technology for the nondestructive evaluation (NDE) of irradiation embrittlement in reactor pressure vessel (RPV) steels. Fe-Cu alloys with and without pre-deformation were thermally aged at 500 °C and the changes in microstructure, mechanical properties and magnetic properties were determined. It is found that the strain-induced dislocations recover and the Cu-rich particles precipitate during the aging process, and the magnetic properties variation depends on the combined influence of these two factors. From the point of view of NDE, a fully tempered or annealed microstructure is favorable before RPV is put into service. These results improve the understanding of magnetic property evolution in actual RPV steels and help to develop NDE theory for irradiation embrittlement.

Saturated vapor condensation on the homogeneous and heterogeneous sub-cooled wall under gravity was numerically simulated by the improved pseudo-potential phase-change multiple-relaxation-time lattice Boltzmann (LB) method. Firstly, the phase-change LB method coupling finite different method to solve the energy equation was verified by the D-2 law of the droplets evaporation, which improve the model could precisely realize the numerical simulation of phase change., 27 pages, 18 Figures, 50 references