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Background: Plasmodium falciparum cases are rising in China due to the imported malaria cases from African countries. The main goal of this study is to examine the impact of imported malaria cases in African countries on the rise of P. falciparum cases in China before and during the COVID-19 pandemic. Methods: A generalized regression model was used to investigate the association of time trends between imported malaria cases from 45 African countries and P. falciparum cases in 31 provinces of China from 2012 to 2018 before the COVID-19 pandemic and during the COVID-19 pandemic from October 2020 to May 2021. Based on the analysis, we proposed a statistical and deep learning hybrid approach to model the resurgence of malaria in China using monthly data of P. falciparum from 2004 to 2016. This study builds a hybrid model known as the ARIMA-GRU approach for modeling the P. falciparum cases in all provinces of China and the number of malaria deaths in China before and during the COVID-19 pandemic. Results: The analysis showed an emerging link between the rise of imported malaria cases from Africa and P. falciparum cases in many provinces of China. Many imported malaria cases from Africa were P. falciparum cases. The proposed deep learning model achieved a high prediction accuracy score on the testing dataset of 96%. Conclusion: The study provided an analysis of the reduction of P. falciparum cases and deaths caused by imported P. falciparum cases during the COVID-19 pandemic due to the control measures regarding the limitation of international travel in China. The Chinese government has to prepare the imported malaria control measures after the normalization of international travel, to prevent the resurgence of malaria disease in China. [ABSTRACT FROM AUTHOR]

Endohedrally doped clusters form a large category of cage clusters, with unique structures, diverse elemental compositions, and highly tunable electronic structures and physisochemical properties. They have been widely achieved in laboratory and may serve as functional building blocks for assembling new supermolecular structures and devices. In this paper, for the first time, we disclosed the luminescence properties of endohedrally doped group-IV clusters by time-dependent density functional theory calculations. A total of 64 cage clusters have been explored in terms of stability, emission wavelength, and the energy difference between the first excited singlet and triplet states. The key geometric and electronic factors governing the photophysical properties of these cage clusters were unveiled, to provide crucial insights for crafting atomically precise nanoclusters for optical and optoelectronic applications. [ABSTRACT FROM AUTHOR]

The introduction of superconductivity in graphene systems is highly desirable from both fundamental physics and application perspectives. In this article, a superlattice strategy to develop a series of Li‐doped graphene is reported: deposition type‐I (Li2C6, Li2C8, LiC6, Li3C24, LiC12, LiC16, Li2C36, LiC24), intercalation type‐II (LiC4, Li2C12, LiC8, LiC12, LiC16), and coexisting deposition and intercalation type‐III (Li3C12). With increasing concentration of Li atoms, both metallicity, and electron–phonon coupling (EPC) has dramatically increased, which is favorable for the emergence of superconductivity in the screened Li–C compounds. Notably, graphene superlattice structures with intercalated Li2 atoms have higher stability, while Li1‐deposited graphene at the same concentration produces higher Tc. Among them, type‐I‐Li2C6, type‐I‐Li2C8, type‐II‐LiC4, and type‐III‐Li3C12 are phonon‐mediated superconductors with high transition temperatures (Tc) of 18, 12, 3.4, and 14 K, respectively. The EPC of type‐I‐Li2C6, type‐I‐Li2C8, and type‐III‐Li3C12 mainly arises from the coupling of the C‐2pz electron states with the low‐frequency (0–800 cm−1) deposition‐Lixy/Liz, and out‐of‐plane‐Cz vibrations. In contrast, the high‐frequency (800–1600 cm−1) vibration modes of in‐plane‐Cxy atoms are mainly responsible for the Tc of type‐II‐LiC4. The findings provide comprehensive insights into the superconductivity limit of Li‐doped graphene. [ABSTRACT FROM AUTHOR]

Clearances in the joints of real mechanisms are unavoidable due to assemblage, manufacturing errors, and wear. The dual-axis driving and positioning mechanism is one kind of space actuating mechanism for satellite antenna to implement precise guidance and positioning. However, in dynamics analysis and control of the satellite antenna system, it is usually assumed that the revolute joint in the satellite antenna system is perfect without clearances or imperfect with planar radial clearance. However, the axial clearance in an imperfect revolute joint is always ignored. In this work, the revolute joint is considered as a 3D spatial clearance joint with both the radial and axial clearances. A methodology for modeling the 3D revolute joint with clearances and its application in satellite antenna system is presented. The dynamics modeling and analysis of the satellite antenna system are investigated considering the 3D revolute clearance joint. Firstly, the mathematical model of the 3D revolute clearance joint is established, and the definitions of the radial and axial clearance are presented. Then, the potential contact modes, contact conditions, and contact detection of the 3D revolute clearance joint are analyzed. Further, the normal and tangential contact force models are established to describe the contact phenomenon and determine the contact forces in the 3D revolute clearance joint. Finally, a satellite antenna system considering the 3D revolute clearance joint with spatial motion is presented as the application example. Different case studies are presented to discuss the effects of the 3D revolute clearance joint. The results indicate that the 3D revolute clearance joint will lead to more severe effects on the dynamic characteristics of the satellite antenna system. Therefore, the effects of axial clearance on the satellite antenna system cannot be ignored in dynamics analysis and design of the satellite antenna system. [ABSTRACT FROM AUTHOR]

BACKGROUND: In clinical application, Picture Archiving and Communication System gradually replaces the traditional preoperative planning mode of acetate template measurement on film, which can accurately obtain the parameters needed in the operation of total knee arthroplasty. OBJECTIVE: To evaluate the usage of Picture Archiving and Communication System in planning and assessment pre- and post-operatively in total knee arthroplasty. METHODS: Severe knee osteoarthritis patients who undertook total knee arthroplasty in Wuxi People's Hospital affiliated to Nanjing Medical University from March 2016 to March 2018 were included in the study. The patients were randomly divided into two groups. In the trial group (n=32), osteotomy was performed by Picture Archiving and Communication System, and then patients were implanted with knee prosthesis. In the control group (n=32), the osteotomy was performed according to the X-ray film, and then the artificial knee joint prosthesis was implanted. The trajectory of the tibia was tested during the operation. Anteroposterior and lateral X-ray films of the knee and the whole length films of the lower limbs were reexamined postoperatively. Tibial plateau inclination angle and valgus or varus angle were measured through Picture Archiving and Communication System. Recovery of lower limb alignment was assessed. Hospital for special surgery knee score on the affected side was analyzed to evaluate the recovery of joint function at postoperative 1, 3 and 12 months. This study was approved by the Ethics Committee of Wuxi People's Hospital affiliated to Nanjing Medical University. RESULTS AND CONCLUSION: (1) The satisfaction rate of lower limb alignment and the excellent and good rate of patellar movement trajectory were higher in the trial group than in the control group (100%, 91%; 100%, 94%, P < 0.05). There was no significant difference between the two groups in the satisfaction rate of osteotomy (P > 0.05). (2) Hospital for special surgery knee score was higher in the trial group than in the control group at postoperative 1 and 3 months [(80.5±9.06), (74.0±6.42), P < 0.05; (89.5±4.11 ), (82.5±6.09), P < 0.05]. There was no significant difference in the score at postoperative 12 months (P > 0.05). (3) No complications or adverse reactions related to implant occurred after operation. (4) Results indicated that personal osteotomy data can be obtained through Picture Archiving and Communication System in the total knee arthroplasty so as to improve the accuracy of osteotomy, better correct the lower limb alignment, obtain excellent patellar trajectory, and obtain better early curative effect of operation. The follow-up results within 1 year were satisfactory. The long-term effect remains to be further observed. [ABSTRACT FROM AUTHOR]

Background: Biliary tract infection (BTI) is a common complication in patients with biliary obstruction caused by various biliary tract disorders. To improve the management of patients with BTI, microbial profiles from bile cultures and antibiotic resistance patterns were evaluated in this six-year retrospective study. Methods: A total of 709 patients with various biliary tract disorders from January 2012 to December 2017 were enrolled in this study. Bile specimens were taken from intra-operative puncture or post-operative drainage for microbial culture under sterile conditions. Microbial culture, identification, and antibiotic resistance test were performed according to a standard routine. Results: Cultures were positive in 574 of 789 bile specimens (73%). Of all isolates, 386 were gram-negative bacilli (67%), 170 were gram-positive cocci (30%), and 18 were fungi (3%). The two most common micro-organisms were Escherichia coli (29%) and Klebsiella pneumoniae (16%), the extended-spectrum β-lactamases (ESBL) positivity rates of which were 52% and 21%, respectively. Both bacteria were highly resistant to commonly used antibiotic agents (penicillins, cephalosporins, and quinolones), and highly susceptible to carbapenems, amikacin, and piperacillin-tazobactam. Enterococcus (19%) was the next most common bacteria isolated from bile samples, mainly including Enterococcus faecium (8%) and Enterococcus faecalis (6%). These two bacteria were resistant to cefazolin and clindamycin but sensitive to teicoplanin, tigecycline, and vancomycin. Enterococcus faecium was more resistant than Enterococcus faecalis to most of the tested antibiotic agents. Annual statistical analysis showed that the frequency of gram-negative enteric bacteria was decreasing slowly, but that of gram-positive enterococci was increasing slowly. Moreover, the overall antibiotic resistance rates of the most common strains have been decreasing slowly over the past six years. Conclusions:Enterobacteriaceae (Enterococcus coli and Klebsiella pneumoniae) and Enterococcus (Enterococcus faecium and Enterococcus faecalis) were the common pathogenic bacteria causing BTI, which exhibited high resistance to routinely used antibiotic agents and were highly sensitive to piperacillin-tazobactam, carbapenem, amikacin, and vancomycin. The microbial profiles from bile and its antibiotic resistance patterns have changed, which will help in the empirical treatment of BTI. [ABSTRACT FROM AUTHOR]

The Raman spectra of several locally stable structures of the graphene oxide (GO) have been simulated by ab initio calculations. Compared to graphite, the G band of GO is broadened and blueshifted due to the emergence of a series of new Raman peaks. The Raman intensities and positions of the D and G bands depend sensitively on the local atomic configurations. In addition to the normal epoxy and hydroxyl groups, other oxidation groups such as epoxy pairs are also studied. Epoxy pairs induce large blueshift of G band with respect to that of the graphite. [ABSTRACT FROM AUTHOR]

Hydrogen storage in TiCr2 alloy of AB2 type with C15 Laves phase structure has been studied using density functional theory and plane-wave pseudopotential technique. The H atom interacts stronger with Cr atoms than with Ti and tends to occupy the g (2A2B) site due to the largest interstitial space. The g sites together with e (1A3B) sites form a three-dimensional clathratelike network, providing a diffusion pathway for H atoms, and the energy barriers for the H diffusion along these paths were computed. Interaction between two interstitial H atoms inside the TiCr2 lattice can be considered as a screened Coulomb repulsion, which seems to control the maximum hydrogen content in the metal hydrides. The absorption energies and electronic structures of metal hydrides TiCr2Hx with x=0.5–12 have been computed, and the theoretical maximum hydrogen storage capacity (between 2.6 and 3.8 wt %) agrees with experiments. The effects of the lattice expansion due to hydrogen absorption of different amounts have also been investigated. [ABSTRACT FROM AUTHOR]

The oxygen reduction reaction (ORR), a pivotal process in hydrogen fuel cells crucial for enhancing fuel cell performance through suitable catalysts, remains a challenging aspect of development. This study explores the catalytic potential of germanene on Al (111), taking advantage of the successful preparation of stable reconstructed germanene layers on Al (111) and the excellent catalytic performance exhibited by germanium-based nanomaterials. Through first-principles calculations, we demonstrate that the O2 molecule can be effectively activated on both freestanding and supported germanene nanosheets, featuring kinetic barriers of 0.40 and 0.04 eV, respectively. The presence of the Al substrate not only significantly enhances the stability of the reconstructed germanene but also preserves its exceptional ORR catalytic performance. These theoretical findings offer crucial insights into the substrate-mediated modulation of germanene stability and catalytic efficiency, paving the way for the design of stable and efficient ORR catalysts for future applications. [ABSTRACT FROM AUTHOR]

Osteoarthritis (OA) is a chronic joint disease characterized by articular cartilage regression. The etiology of OA is diverse, the exact pathogenesis of which remains unclear. Autophagy is a conserved maintenance mechanism in eukaryotic cells. Dysfunction of chondrocyte autophagy is regarded as a crucial pathogenesis of cartilage degradation in OA. MircoRNAs (miRNAs) are a category of small noncoding RNAs, acting as posttranscriptional modulators that regulate biological processes and cell signaling pathways via target genes. A series of miRNAs are involved in the progression of chondrocyte autophagy and are connected with numerous factors and pathways. This article focuses on the mechanisms of chondrocyte autophagy in OA and reviews the role of miRNA in their modulation. Potentially relevant miRNAs are also discussed in order to provide new directions for future research and improve our understanding of the autophagic network of miRNAs. [ABSTRACT FROM AUTHOR]

Abstract Despite rapid progress in the understanding of systemic lupus erythematosus (SLE), there is still an urgent need for novel and more effective interventions. Curcumin, a natural polyphenol compound, has been shown to be anti-inflammatory in various disorders. In this study, we investigated the potential therapeutic value of curcumin in SLE. Lupus-prone female MRL/lpr mice were treated with curcumin. The development and extent of nephritis were assessed by monitoring proteinuria and by histologic analysis. Serum anti-dsDNA levels were measured by enzyme-linked immunosorbent assay. Kidney samples were analyzed by Western blot. In vitro, mouse podocytes were used for investigation in the presence of mouse anti-dsDNA antibody-positive (anti-dsDNA+) serum. Curcumin treatment dramatically decreased proteinuria and renal inflammation. Serum anti-dsDNA levels and spleen size were also reduced by curcumin. In addition, curcumin reduced NLRP3 inflammasome activation in lupus-prone mice. In vitro, curcumin significantly inhibited anti-dsDNA+ serum induced expression of NLRP3 inflammasome in podocytes. Overall, these data demonstrate the potential use of curcumin in SLE treatment. Highlights • Curcumin treatment attenuated renal damage in lupus-prone mice. • Curcumin suppressed NLRP3 inflammasome pathway in the murine kidney. • Serum anti-dsDNA levels and spleen size were reduced by curcumin. • Curcumin reduced anti-dsDNA-induced NLRP3 inflammasome in podocytes. [ABSTRACT FROM AUTHOR]

The electronic properties of solid nitromethane are studied using nonlocal exchange-correlation functional (optPBE-vdW) under hydrostatic compression up to 40 GPa. We found that the optPBE-vdW functional can reproduce well the crystalline structures compared with the experiments, and an isomorphic phase transition has been verified by their P-V curve. Bader’s charge analysis shows the electron flows from CH3 group to NO2 group with the pressure. Moreover, the calculated bond orders show that the pressure only strengthens the intermolecular C-N bond and intermolecular C-H···O hydrogen bonds though it shortens all bond lengths. Furthermore, the electronic structure and its pressure dependence have also been discussed in detail. [ABSTRACT FROM AUTHOR]

• The delayed resource allocation is developed for AR requests. • A resource allocation sorting strategy based on the relative flexibility of requests is proposed. • The strategy makes full use of the time characteristics of AR request to determine the allocation order of requests. • The simulation results show that the proposed algorithm is better than the benchmark algorithm. With the advantages of fine granularity spectrum allocation (SA) and large capacity, elastic optical networks (EONs) are considered as the most promising development direction of optical network in the future. The emergence of two-dimensional (2-D) fragmentation during dynamic SA of EONs not only reduces the availability of resources but also increases the blocking probability of requests. In addition, the advance reservation (AR) request has the characteristics of resource reservation and time flexibility, which further complicates the fragmentation issue. To solve the above issues, in this paper, a fragmentation-aware routing, modulation and spectrum assignment (RMSA) algorithm for AR requests is proposed. First, delayed resource allocation is developed for AR requests. Second, a resource allocation sorting strategy based on the relative flexibility of requests is proposed. The strategy makes full use of the time characteristics of AR request to determine the allocation order of requests. In addition, from the perspective of the impact on adjacent resources, a 2-D path resource model is introduced to evaluate the impact of 2-D fragmentation from the perspective of resource matching degree and resource connectivity. Moreover, simulation results show that the proposed algorithm is better than the benchmark algorithm in terms of blocking probability, resource utilization and fragmentation rate. [ABSTRACT FROM AUTHOR]

The extreme ultraviolet (EUV) nanolithography technology is the keystone for developing the next-generation chips. As conventional chemically amplified resists are approaching the resolution limit, metal-containing photoresists, especially tin-oxo clusters, seize the opportunity to embrace this challenge owing to their small sizes, precise atomic structures, and strong EUV absorption. However, atomistic insights into the mechanism for regulating their photolithographic behavior are lacking. Herein, we systematically explored the effects of ligands, counterions, and endohedral doping on the photophysical properties of tin-oxo cage clusters by first-principles calculations combined with molecular dynamics simulations. Photoresists assembled by allyl-protected clusters with small-size OH− or Cl− counterions have a high absorption coefficient at the EUV wavelength of 13.5 nm and a low energy cost for ligand detachment and superior stability to ensure high sensitivity and strong etch resistance, respectively. The photoresist performance can further be improved by endohedral doping of the metal-oxo nanocage with Ag+ and Cd2+ ions, which exhibit superatomic characteristics and are likely to be synthesized in laboratory. These theoretical results provide useful guidance for modification of metal-oxo clusters for high-resolution EUV photolithography. [ABSTRACT FROM AUTHOR]

Electrides, which confine "excess anionic electrons" in subnanometer-sized cavities of a lattice, are exotic ionic crystals. We propose a non-stoichiometric strategy to realize intrinsic two-dimensional (2D) superconducting electride. AlH2 monolayer, which is structurally identical to 1H-MoS2, possesses zero-dimensionally confined anionic electrons in the interstitial sites of Al triangles, corresponding to a chemical formula of [AlH2]+e−. The interaction between interstitial anionic electrons (IAEs) and host cation lattice mainly accounts for stabilization of 1H-AlH2 electride. Impressively, 1H-AlH2 monolayer is an intrinsic Bardeen–Cooper–Schrieffer superconductor with T c = 38 K, which is the direct consequence of strong coupling of the H-dominated high electronic states with Al acoustic branch vibrations and mid-frequency H-derived phonon softening modes caused by Kohn anomalies. Under tensile strain, IAEs transform into itinerant electrons, favoring the formation of stable Cooper pairs. Therefore, T c reaches up to 53 K at a biaxial fracture strain of 5%. Our findings provide valuable insights into the correlation between non-stoichiometric electrides and superconducting microscopic mechanisms at the 2D limit. [ABSTRACT FROM AUTHOR]

The accumulation of inflammation and cartilage damage induced by advanced glycation end products (AGEs) are important hallmarks of osteoarthritis (OA). Memantine is a clinically licensed drug used for the treatment of moderate and severe Alzheimer’s disease. To date, little information has been reported regarding the effects of memantine on cartilage destruction. In this study, we investigated the protective effects of memantine on AGE-induced degradation of collagen II and aggrecans in human SW1353 chondrocytes. Our results indicate that memantine ameliorated AGE-induced degradation of collagen II and aggrecan at the post-translational level in SW1353 cells, which were mediated by matrix metalloproteinase-13 (MMP-13) and A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4), respectively. Mechanistically, memantine was found to attenuate the upregulation of the transcriptional factor interferon response factor-1 (IRF-1) induced by AGEs, as well as activation of the JAK2/STAT1 pathway. Our findings suggest that memantine may have a potential therapeutic effect in OA. [ABSTRACT FROM AUTHOR]

The viscoplastic equations with a modified initial internal variable are implemented into the finite element code to investigate stress-strain response and irradiation hardening of the materials under increased temperature and at different levels of irradiated dose. We applied this model to Mod 9Cr-1Mo steel. The predicted results are validated by the experimentally measured data. Furthermore, they show good agreement with the previous data from a constitutive crystal plasticity model in account of dislocation and interstitial loops. Three previous hardening models for predicting the yield strength of the material are discussed and compared with our simulation results. [ABSTRACT FROM AUTHOR]

Severe outbreaks of hand, foot and mouth disease (HFMD) have occurred in China for decades. Our understanding of the HFMD transmission process and its determinants is still limited. In this paper, factors that affect the local variation of HFMD transmission process were studied. Three classes of factors, including meteorological, demographic and public health intervention factors, were carefully selected and their effects on HFMD transmission were investigated with Pearson’s correlation coefficient and multiple linear regression models. The determining factors for the variation of HFMD transmission were different for the southeastern and the northwestern regions of China. In the northwest, fadeouts occurred yearly, and the average age at infection and the fadeout were negatively correlated with the population density. In the southeast, HFMD transmission was governed by the combined effects of the birth rate, the relative humidity and the interaction of the Health System Performance and the log of the population density. When the Health System Performance was low, HFMD transmission increased with the population density, but when the Health System Performance was high, the better health performance counteracted the transmission increase due to the higher population density. [ABSTRACT FROM AUTHOR]

Silicene, a silicon analogue of graphene, has attracted increasing attention during the past few years. As early as in 1994, the possibility of stage corrugation in the Si analogs of graphite had already been theoretically explored. But there were very few studies on silicene until 2009, when silicene with a low buckled structure was confirmed to be dynamically stable by ab initio calculations. In spite of the low buckled geometry, silicene shares most of the outstanding electronic properties of planar graphene (e.g., the “Dirac cone”, high Fermi velocity and carrier mobility). Compared with graphene, silicene has several prominent advantages: (1) a much stronger spin–orbit coupling, which may lead to a realization of quantum spin Hall effect in the experimentally accessible temperature, (2) a better tunability of the band gap, which is necessary for an effective field effect transistor (FET) operating at room temperature, (3) an easier valley polarization and more suitability for valleytronics study. From 2012, monolayer silicene sheets of different superstructures were successfully synthesized on various substrates, including Ag(1 1 1), Ir(1 1 1), ZrB 2 (0 0 0 1), ZrC(1 1 1) and MoS 2 surfaces. Multilayer silicene sheets have also been grown on Ag(1 1 1) surface. The experimental successes have stimulated many efforts to explore the intrinsic properties as well as potential device applications of silicene, including quantum spin Hall effect, quantum anomalous Hall effect, quantum valley Hall effect, superconductivity, band engineering, magnetism, thermoelectric effect, gas sensor, tunneling FET, spin filter, and spin FET, etc. Recently, a silicene FET has been fabricated, which shows the expected ambipolar Dirac charge transport and paves the way towards silicene-based nanoelectronics. This comprehensive review covers all the important theoretical and experimental advances on silicene to date, from the basic theory of intrinsic properties, experimental synthesis and characterization, modulation of physical properties by modifications, and finally to device explorations. [ABSTRACT FROM AUTHOR]

Presents a study that examined the conductance resonance of tunneling structure with a few gold clusters, deposited on an insulating film. Use of the generalized Breit-Wigner formula in a tight-binding approximation; Source of the multiple peak structure; Effect of the different arrangements of gold clusters.

· A computational framework to evaluate the effect of irradiation-induced bubble on heat conduction has been proposed. · A comparison of fractal dimensions predicted by the classical box-counting method and the differential box-counting method has been made. · A modified fractal-dependent porosity is utilized to evaluate the proportion of gas bubbles. · The effect of gaseous pressure on heat conduction has been examined and analyzed. The mechanism of heat transfer profoundly depends on the microscopic topological structure. In reality, the intrinsic nature of (un)-irradiated metals possesses the fractal characteristic that repeats a pattern at different scales and sizes regardless of the complexity. Herein we combine the conventional thermal conduction model with the analytical fractal solution in order to understand the effect of fractal parameter on estimating the proportion of each phase in dual- and triple-phase microstructures, the role of gaseous pressure in conducting heat, and the variation of effective thermal conductivity of the bubble-containing tungsten. The fractal dimension obtained from the differential box-counting (DBC) method is quantitatively compared with that from the classical box-counting (BC) method, and the relevance between two approaches in assessing the fractal dimension is analyzed and discussed. Importantly, the basic porosity-fractal dimension formula is qualitatively modified by introducing a regulatory factor to identify the microstructure with striking characteristic. This study provides evidence from the analytical fractal model that the effective thermal conductivity changes with grain size and bubble density. Meanwhile, the predicted results from the proposed model match well with the previous experimental data and the corresponding results predicted from the numerical finite element simulation. Focusing on the heat performance of (un)-irradiated material, the specific procedure allows us to extract the valuable data effectively and efficiently. [ABSTRACT FROM AUTHOR]

Cluster, as the aggregate of a few to thousands of atoms or molecules, bridges the microscopic world of atoms and molecules and the macroscopic world of condensed matters. The physical and chemical properties of a cluster are determined by its ground state structure, which is significantly different from its bulk structure and sensitively relies on the cluster size. As a well-known nondeterministic polynomial-time hard problem, determining the ground state structure of a cluster is a challenging task due to the extreme complexity of high-dimensional potential energy surface (PES). Genetic algorithm (GA) is an efficient global optimisation method to explore the PES of clusters. Recently, we have developed a GA-based programme, namely comprehensive genetic algorithm (CGA), and incorporated it withab initiocalculations. Using this programme, the lowest energy structures of a variety of elemental and compound clusters with different types of chemical bonding have been determined, and their physical properties have been investigated and compared with experimental data. In this article, we will describe the technique details of CGA programme and present an overview of its successful applications. [ABSTRACT FROM AUTHOR]

An introduction is presented which discusses topics within the issue including atomic clusters, metal oxide nanoparticles, and carbon fullerenes.

Large scale multi-domain software-defined optical networks (SDON) provisioning has become a key area with increased scalable bandwidth services across wider network regions. Although distributed schemes could achieve lightpath routing by the ergodic process of domain boundary nodes, it increases the complexity of the signaling procedure and deployment of the interface. Moreover, the physical impairments are always the main factor of the infrastructure layer in SDON, which affect the transmission quality of the signal. Meanwhile, with increasing energy consumption of the Internet, it is imperative to design energy-efficient networks. To address the above issues, in this paper, an intelligent inter-domain routing scheme, which is supported by hierarchical control plane architecture, is presented based on sub-topology graph under the consideration of diffserv quality-of-service (QoS) and energy saving. The proposed scheme could achieve multi-domain quality of transmission (QoT), energy aware routing and spectrum assignment (RSA). We explore the scenarios where the multi-domain SDON achieve energy efficiency on the basis of meeting the QoT requirement. The blocking, energy consumption and average set up delay performances of the proposed schemes are estimated. The results indicate that the introduction of sub-topology in multi-domain RSA scheme has the better performance comparing with the distributed scheme. [ABSTRACT FROM AUTHOR]

A phase-field model is developed to simulate the hardening effect of sessile loops (vacancy and interstitial discs) resulted from neutron irradiation in tungsten. According to experimental observations, the gliding dislocations on the {1 1 0} prism planes and the Burgers vector is 1/2 〈1 1 1〉, while the sessile damage loops are perpendicular to the slip plane and the Burgers vector is same with gliding dislocation. It is found that the size and spatial distribution of the damage loops as well as their amount have strong impact on their hindrance to dislocation glide. The increases in the number density and radius of damage loops enhance the hardening effect. As the edge dislocation glides through the top and bottom of the damage loop, the hardening effect is more pronounced than that in other cross section. With same stress field, the edge dislocation gliding through the bottom of damage loop requires higher critical resolved shear stress than that through the top of the damage loop, due to the sequential change in the force direction. The stress fields of two loops along 〈1 1 0〉 direction cancel out each other to some extent. Hence the hardening effect increases with increasing distance between the two loops. [ABSTRACT FROM AUTHOR]

Photocatalytic hydrogenation of carbon dioxide (CO2) to produce value-added chemicals and fuel products is a critical routine to solve environmental issues. However, developing photocatalysts composed of earth-abundant, economic, and environmental-friendly elements is desired and challenging. Metal oxide clusters of subnanometer size have prominent advantages for photocatalysis due to their natural resistance to oxidation as well as tunable electronic and optical properties. Here, we exploit 3d transition metal substitutionally doped Zn12O12 clusters for CO2 hydrogenation under ultraviolet light. By comprehensive ab initio calculations, the effect of the dopant element on the catalytic behavior of Zn12O12 clusters is clearly revealed. The high activity for CO2 hydrogenation originates from the distinct electronic states and charge transfer from transition metal dopants. The key parameters governing the activity and selectivity, including the d orbital center of TM dopants and the energy level of the highest occupied molecular orbital for the doped Zn12O12 clusters, are thoroughly analyzed to establish an explicit electronic structure–activity relationship. These results provide valuable guidelines not only for tailoring the catalytic performance of subnanometer metal oxide clusters at atomic precision but also for rationally designing non-precious metal photocatalysts for CO2 hydrogenation. [ABSTRACT FROM AUTHOR]

NLRP3 inflammasome is engaged in the inflammatory response during acute lung injury (ALI). Purinergic receptor P2X7 has been reported to be upstream of NLRP3 activation. However, the therapeutic implication of P2X7 in ALI remains to be explored. The present study used lipopolysaccharide (LPS)-induced mouse model to investigate the therapeutic potential of P2X7 blockage in ALI. Our results showed that P2X7/NLRP3 inflammasome pathway was significantly upregulated in the lungs of ALI mice as compared with control mice. P2X7 antagonist A438079 suppressed NLRP3/ASC/caspase 1 activation, production of IL-1β, IL-17A and IFN-γ and neutrophil infiltration but not the production of IL-10, resulting in a significant amelioration of lung injury. Moreover, blockage of P2X7 significantly inhibited NLRP3 inflammasome activation and IL-1β production in bone marrow derived macrophages. Similar results were obtained using another P2X7 inhibitor brilliant blue G (BBG) in vivo. Thus, pharmacological blockage of P2X7/NLRP3 pathway can be considered as a potential therapeutic strategy in patients with ALI. [ABSTRACT FROM AUTHOR]

Magnetic clusters are aggregates of a few to thousands of atoms or molecules that exhibit magnetism. Understanding the evolution of magnetism from individual atom to bulk solid is fundamentally important, and combining different types and number of atoms would lead to many opportunities in tuning magnetic properties of an alloy cluster. The magnetic behaviors of a cluster can be measured by the Stern–Gerlach deflections or the X-ray magnetic circular dichroism spectroscopy in a molecular beam and calculated by ab initio methods. Herein we present a comprehensive review on the experimental and theoretical progresses on the magnetic properties of the ligand-free gas-phase clusters up to a few hundred atoms, including elemental metal clusters, alloy clusters, metal-doped semiconductor clusters, magnetic superatom clusters. Endohedral metallofullerenes, a special kind of magnetic clusters, are also briefly illustrated. [ABSTRACT FROM AUTHOR]

The software-defined networking has emerged as an efficient network technology. It is capable of supporting the dynamic nature of future network functions and intelligent applications to provide the customized services. However, the physical impairments are still the main factor affecting the transmission quality of the signal. Meanwhile, the future network design should also take the growing energy consumption into account. To address the above issues, we first present an impairment-energy aware control plane for single domain management based on the extended OpenFlow protocol in software-defined flexible optical networks. Then, a service-oriented multi-domain control scheme is designed for the network scalability requirement. To implement our scheme, a multi-domain quality of transmission (QoT) and energy aware routing and spectrum assignment (RSA) algorithm is proposed for the diffserv quality of service (QoS) and energy saving consideration. The experimental works validate that our proposed RSA scheme makes a better balance between the QoT and the energy efficiency and also improves the spectrum resources utilization with the acceptable average set up delay. [ABSTRACT FROM AUTHOR]

Objective Glycogen synthase kinase 3β (GSK-3β) has been demonstrated to be involved in immune and inflammatory responses via multiple signaling pathways, leading to the production of proinflammatory cytokines. The purpose of this study was to investigate the role of GSK-3β in the pathogenesis of lupus nephritis in 2 mouse models. Methods Thiadiazolidinone 8 (TDZD-8), a selective inhibitor of GSK-3β, was administered intraperitoneally to 12-week-old MRL/ lpr mice for 8 weeks or to 22-week-old (NZB × NZW)F1 mice for 12 weeks. The expression of GSK-3β and NLRP3 inflammasome components was analyzed. Proteinuria, biochemical parameters, proinflammatory cytokines, anti-double-stranded DNA (anti-dsDNA) antibody levels, and renal pathology were examined. In vitro, the effect of GSK-3β-directed small interfering RNA (siRNA) on NLRP3 inflammasome activation was evaluated in bone marrow-derived macrophages (BMMs) from the mice and in the J774A.1 macrophage cell line. Results The incidence of severe proteinuria and renal inflammation was significantly attenuated in both models, with a significant reduction in anti-dsDNA antibody production, immune complex deposition in the kidney, and circulating proinflammatory cytokine levels. TDZD-8 inhibited the activation of GSK-3β and caspase 1, with a concomitant decrease in interleukin-1β (IL-1β) synthesis. In vitro, GSK-3β siRNA transfection of mouse BMMs and the J774A.1 cell line with GSK-3β siRNA inhibited the expression of GSK-3β, the activation of caspase 1, and the production of IL-1β. Conclusion These results show that GSK-3β promotes lupus nephritis at least partly by activating the NLRP3/IL-1β pathway. The linking of GSK-3β to the NLRP3/IL-1β pathway is a novel observation in our study. Our results suggest that the GSK-3β/NLRP3/IL-1β pathway may be a potential therapeutic target for lupus in humans. [ABSTRACT FROM AUTHOR]

A defect-free structural model of the amorphous SiO 2 /4H-SiC(0001) interface is presented through first-principle calculations. Following the potential lineup method, we first calculate the valence- and conduction-band offsets of this interface, which are in good agreement with the experimental values. Based on this interface model, we create several typical interface defects and estimate the accurate charge transition levels of these defects within the HSE06 hybrid functional scheme. The results indicate that the silicon interstitial in SiO 2 and carbon dimers in both SiC and SiO 2 are the possible candidates for the large interface states experimentally observed near the conduction band of 4H-SiC. [ABSTRACT FROM AUTHOR]

As one of the most promising technologies for next generation broadband access network, the fiber-wireless broadband access network (FiWi) integrates the technical merits of the high capacity of optical access network and the flexibility of the wireless access network. To meet the Quality of Service (QoS) for different end users in FiWi, a QoS mapping framework is designed to differentiate the data transmission mechanism of multi-classes services. Furthermore, in order to work toward the green communications, we propose a multiple class of service (CoS)-based optical network unit-mesh portal points (ONU-MPP) sleep control mechanism under this framework. The proposed ONU-MPP sleep period is set according to the bidirectional traffic condition monitored by optical line terminal (OLT) via green dynamic bandwidth allocation (GDBA). The simulation results show that the QoS mapping framework and the ONU-MPP sleep control mechanism based on the QoS mapping can effectively improve energy efficiency and ensure the network performance in terms of delay, loss rate and throughput for the FiWi network. [ABSTRACT FROM AUTHOR]

Network coding (NC) integrated into Passive Optical Networks (PONs) is regarded as a promising solution to achieve higher throughput and energy efficiency. To efficiently support multimedia traffic under this new transmission mode, novel NC-based hybrid scheduling mechanisms for Next-generation PONs (NG-PONs) including energy management, time slot management, resource allocation, and Quality-of-Service (QoS) scheduling are proposed in this paper. First, we design an energy-saving scheme that is based on Bidirectional Centric Scheduling (BCS) to reduce the energy consumption of both the Optical Line Terminal (OLT) and Optical Network Units (ONUs). Next, we propose an intra-ONU scheduling and an inter-ONU scheduling scheme, which takes NC into account to support service differentiation and QoS assurance. The presented simulation results show that BCS achieves higher energy efficiency under low traffic loads, clearly outperforming the alternative NC-based Upstream Centric Scheduling (UCS) scheme. Furthermore, BCS is shown to provide better QoS assurance. [ABSTRACT FROM AUTHOR]

One of the biggest challenges in graphene applications is how one can fabricate 3D architectures comprising graphene sheets in which the resulting architectures have inherited graphene's excellent intrinsic properties but have overcome its shortcomings. Two series of 3D graphene monoliths (GMs) using zigzag or armchair graphene nanoribbons as building blocks and sp3 carbon chains as junction nodes are constructued, and calculations based on first principles are performed in order to predict their mechanical and electronic properties. The perfect match between sp2 nanoribbons and sp3 linkers results in favorable energy and mechanical/dynamic stability. Owing to their tailored motifs, wine-rack-like pores, and rigid sp3 linkers, these GMs possess high surface areas, appreciable mechanical strength, and tunable band gaps. Negative linear compressibilities in a wide range are found for the zigzag GMs. By solving the problems of zero gap and dimensionality of graphene sheets simultaneously, these GMs offer a viable strategy towards many applications, e.g., microelectronic devices, energy storage, molecular sieves, sensitive pressure detectors, and telecommunication line systems. [ABSTRACT FROM AUTHOR]

Highlights: [•] The interstitial O/C impurity provides trapping sites for H/He impurities. [•] The presence of a vacancy reduces solution enthalpies of O and C by 0.60–0.80eV. [•] The O O/C C pair is attractive, while the H H/He He pair is weak repulsive. [ABSTRACT FROM AUTHOR]

Highlights: [•] Disordered BCC Fe–Cr–W solid solutions are studied using ab initio calculations. [•] Cubic elastic constants are calculated as a function of composition in the range of 7.8–10wt.% Cr, and 1–2wt.% W. [•] The effect of alloying elements on the elastic properties of polycrystalline alloys is analyzed. [ABSTRACT FROM AUTHOR]

Abstract: We report an atomistic study of energetics and configurations of He–He pair in vacancy of bcc transition metals (V, Nb, Ta, Cr, Mo, W, and Fe) using first-principles methods. The results show He-vacancy attractions in the group VB metals are 2–3 times weaker than those in Cr, Mo, W and Fe. The dumbbell configuration for He–He pair in vacancy is the most stable except for V. Calculated formation energies of He–He pair in vacancy of group VB metals (3.2–3.95eV) are systematically lower than those of group VIB and VIIIB metals (4.25–5.67eV), while He–He distance for V metal is greater than other metals. He–metal repulsion is stronger than He–He due to longer He–metal distance in metal vacancy. Calculated densities of states provide a reasonable explanation for most stable configuration; thus the stability of He–He pairs depends strongly on the electronic structure of the host and insignificantly on its atomic size. Moreover, the group-specific trends of He–He and self-interstitial configurations are discussed. [Copyright &y& Elsevier]

Objective The NLRP3 inflammasome plays key roles in inflammation and autoimmunity, and purinergic receptor P2X7 has been proposed to be upstream of NLRP3 activation. The aim of the present study, using murine models, was to investigate whether the P2X7/NLRP3 inflammasome pathway contributes to the pathogenesis of lupus nephritis (LN). Methods MRL/ lpr mice were treated with the selective P2X7 antagonist brilliant blue G (BBG) for 8 weeks. Following treatment, the severity of renal lesions, production of anti-double-stranded DNA (anti-dsDNA) antibodies, rate of survival, activation of the NLRP3/ASC/caspase 1 inflammasome pathway, and ratio of Th17 cells to Treg cells were evaluated. P2X7-targeted small interfering RNA (siRNA) was also used for in vivo intervention. Similar evaluations were carried out in NZM2328 mice, a model of LN in which the disease was accelerated by administration of adenovirus-expressing interferon-α (AdIFNα). Results Significant up-regulation of P2X7/NLRP3 inflammasome signaling molecules was detected in the kidneys of MLR/ lpr mice as compared with normal control mice. Blockade of P2X7 activation by BBG suppressed NLRP3/ASC/caspase 1 assembly and the subsequent release of interleukin-1β (IL-1β), resulting in a significant reduction in the severity of nephritis and circulating anti-dsDNA antibodies. The lifespan of the treated mice was significantly prolonged. BBG treatment reduced the serum levels of IL-1β and IL-17 and the Th17:Treg cell ratio. Similar results were obtained by specific siRNA silencing of P2X7 in vivo. The effectiveness of BBG treatment in modulating LN was confirmed in NZM2328 mice with AdIFNα-accelerated disease. Conclusion Activation of the P2X7 signaling pathway accelerates murine LN by activating the NLRP3/ASC/caspase 1 inflammasome, resulting in increased IL-1β production and enhanced Th17 cell polarization. Thus, targeting of the P2X7/NLRP3 pathway should be considered as a novel therapeutic strategy in patients with lupus. [ABSTRACT FROM AUTHOR]

Abstract: Nuclear factor-kappa B (NF-κB) and NLRP3 inflammasome are involved in inflammation and autoimmunity. In vitro data have shown that Bay11-7082 selectively inhibits NLRP3 inflammasome activity independent of NF-κB activity. In this study, we evaluated the therapeutic effects of Bay11-7082 on murine lupus nephritis (LN) in vivo. Twelve-week-old MRL/lpr mice were treated with either Bay11-7082 (5mg/kg) or vehicle (DMSO/PBS buffer) by intraperitoneal injection thrice per week for 8weeks. NLRP3 inflammasome formation and NF-κB activation were measured. Histopathology, immune complex deposits, proteinuria, renal function and production of anti-dsDNA antibody as well as inflammatory markers were evaluated. Bay11-7082 treatment inhibited renal NLRP3 inflammasome formation and NF-κB activation in vivo. Bay11-7082 decreased proteinuria, blood urea nitrogen, resulting in dramatically attenuated renal damage. Bay11-7082-treated mice had decreased serum anti-dsDNA level and less renal immune complex deposition. The IL-1β, TNF-α and chemokine (C-C Motif) ligand 2 (CCL2) levels and infiltration of macrophages as well as the mortality were significantly reduced by Bay11-7082 treatment. This study suggests that dual inhibition of NLRP3 inflammasome and NF-κB activation using Bay11-7082 or its analogues may be a promising therapeutic strategy for preventing the progression of LN. [Copyright &y& Elsevier]

Few studies have been published focusing on the clinical features of new-onset systemic lupus erythematosus (SLE) during pregnancy. This study examined the clinical characteristics of SLE during pregnancy or puerperium. The clinical characteristics and serological parameters of 48 patients with onset of SLE during pregnancy were retrospectively compared with those of age-matched new-onset SLE patients who were diagnosed in a period of more than 12 months without pregnancy ( n = 65) and age-matched preeclampsia patients ( n = 48). SLE tended to occur during the first and second trimesters (33 and 42 %, respectively). Lupus nephritis (LN) and severe thrombocytopenia were more commonly seen in new-onset SLE during pregnancy than in patients without pregnancy (68.8 vs 35.4 % and 25 vs 9.2 %, respectively, p < 0.05). However, pregnant patients had lower frequency of fever, arthritis, arthralgia, alopecia, oral ulcer, and hypocomplementemia than the nonpregnant controls ( p < 0.05). Compared to LN patients without pregnancy ( n = 23), LN patients with pregnancy ( n = 33) had more prominent proteinuria and nephrotic syndrome ( p < 0.05). On the other hand, when compared to patients with preeclampsia, patients with new-onset SLE during pregnancy had early onset of symptoms during gestation and were characterized by presence of fever, malar lesion, autoantibodies, hypocomplementemia, hyperuricemia, active urinary sediment, and multi-organ involvement. In conclusion, patients with their first onset of lupus during pregnancy generally have more severe disease with higher prevalence of renal and platelet involvement. [ABSTRACT FROM AUTHOR]

Abstract: The graphene grain boundaries with periodic length up to 18Å have been studied using density functional theory. Atomic structures, thermodynamic stabilities and electronic properties of 40 grain boundaries with symmetric and nonsymmetric structures were investigated. According to the arrangements of pentagons and heptagons on the boundary, grain boundaries were cataloged into four classes. Some nonsymmetric grain boundaries constructed here have identical misorientation angles to the experimentally observed ones. The formation energies of grain boundaries can be correlated with the misorientation angle and inflection angle. Nonsymmetric grain boundaries possess comparable formation energies to their symmetric counterparts when the periodic length along the defect line is larger than 1nm. Analysis of electronic density of states shows that the existence of a grain boundary usually increases the density of states near the Fermi level, whereas some symmetric grain boundaries can open a small band gap due to local sp 2-to-sp 3 rehybridization. [Copyright &y& Elsevier]

To understand the initial nucleation of graphene by chemical vapor deposition along metal step, carbon clusters ( N = 1 ∼ 24) near Rh (4 3 3) stepwise surface were systemically explored by first-principles calculations. Carbon chains are always more stable than carbon rings on stepped metal surface. Starting from C, carbon chains prefer two-end passivation on the metal step. A structural transition of carbon clusters from one-dimensional sp chains to two-dimensional s p networks are found at C, which corresponds to the nucleation size at a wide range of chemical potentials. According to these theoretical results, we proposed that appropriately controlling the chemical potential may be helpful for observing the four stable carbon clusters along metal step and improving the quality of graphene. [ABSTRACT FROM AUTHOR]

The initial oxidation of 4H-SiC is investigated under realistic temperature and pressure conditions in order to better understand the mechanism of defect creation at the SiO2/SiC interface. The oxidation reaction commences on a clean 4H-SiC (0001) surface with chemisorption of the on-surface oxygen atoms at high-symmetry coordinated sites. Our calculations show that oxygen adsorption on the 4H-SiC (0001) surface occurs preferentially at the bridge site when the coverage is low of 1/9 monolayer (ML). As oxygen coverage increases to 3/4 ML, the first oxygen atom is incorporated into the subsurface region that actuates the formation of a surface oxide on the SiC surface. Above 1 ML, oxidation mechanisms in the subsurface layer are explored by taking into account oxygen incorporation and substitutions. To determine the stability of these O/SiC structures for real oxidation conditions, a surface phase diagram of 4H-SiC initial oxidation is constructed over a coverage range of 1/9-2 ML. With the increase of oxygen chemical potential, the 1/9-, 1/4-, 3/2-, and 2-ML configurations become thermodynamically favorable. Moreover, a C2 dimer defect is observed in the 2-ML configuration. This can be extended to the SiO2/SiC interface as a thin SiO2 layer and may provide a possible mechanism for the creation of a C-cluster defect in the interface. [ABSTRACT FROM AUTHOR]

Abstract: Using first-principles computations, we investigated the effect of the graphite interlayer spacing and substitutional boron doping on the storage capacity of Li ions. We found that increasing the distance between graphite layers only moderately increases the capacity because of a combination of geometric and electronic effects. Doping with boron results in a noticeable increase in the saturation Li intercalation density by about 33.3% at boron contents of BC15 and BC7 with regard to the pristine graphite predicts that the maximum of saturation Li intercalation density locates at around 10at% of boron content. The electronic structures of Li-intercalated graphite systems were analyzed to explain these effects. [Copyright &y& Elsevier]

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH4 and (H2O)6 cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Using ab initio methods, we have investigated the structures and stabilities of SiN clusters (N ≤ 24) on Ag(111) surface as the initial stage of silicene growth. Unlike the dome-shaped graphene clusters, Si clusters prefer nearly flat structures with low buckling, more stable than directly deposition of the 3D freestanding Si clusters on Ag surface. The p-d hybridization between Ag and Si is revealed as well as sp2 characteristics in SiN@Ag(111). Three types of silicene superstructures on Ag(111) surface have been considered and the simulated STM images are compared with experimental observations. Molecular dynamic simulations show high thermal stability of silicene on Ag(111) surfaces, contrast to that on Rh(111). The present theoretical results constitute a comprehensive picture about the interaction mechanism of silicene on Ag(111) surface and explain the superiority of Ag substrate for silicene growth, which would be helpful for improving the experimentally epitaxial growth of silicene. [ABSTRACT FROM AUTHOR]

Abstract: N-acetyl-seryl-aspartyl-lysyl-proline (Ac-SDKP) is an endogenous tetrapeptide which can inhibit the differentiation, migration and activation of macrophages and suppress the proliferation of fibroblast. This study examined the effects of Ac-SDKP on the progression of lupus nephritis (LN). MRL/lpr mice received subcutaneous infusion of Ac-SDKP (1.0mgkg−1 d−1) or vehicle through implanted osmotic mini-pumps from 12 to 20weeks until being euthanized. MRL/MpJ mice served as normal controls. The data indicative of renal inflammation and fibrosis were evaluated before and after treatment. Ac-SDKP-treated MRL/lpr mice showed reduced proteinuria and improved renal function compared with vehicle-treated controls. Ac-SDKP-treated mice demonstrated decreased inflammatory infiltrates of T cells and macrophages in the kidneys as compared to vehicle-treated animals. The treatment also inhibited the activation of NF-κB and production of TNF-α. Despite this, immune complex deposition and plasma anti-dsDNA levels were not statistically different between the two groups. In addition, the treatment inhibited renal expression of TGF-β1, α-SMA and fibronectin as well as the phosphorylation of Smad2/3. Ac-SDKP treatment ameliorated LN through exerting anti-inflammatory and anti-fibrotic effects on MRL/lpr mice, providing therapeutic potential for halting the progression of LN. [Copyright &y& Elsevier]

The effects of transition metal (TM) doping on Li-vacancy formation energies and electrode potentials of Li2S cathode materials for lithium batteries are investigated using first-principles calculations with density functional theory. In addition, the geometric and electronic structures for 1.56 at. % Fe-doped lithium sulfide are analyzed to further reveal the TM-doping effect. We find that Evac can be only moderately enhanced by the increasing atomic number of TM dopant. The Evac is lowered from 3.37 eV in pure Li2S to about 1.11-1.23 eV in the Fe-doped compounds. Such decrease can be mainly attributed to the electronic structures. Compared with Li2S, the downtrend of reversible electrode potential (U) value in the Cu-doped systems is indistinctive with increase in the dopant contents. [ABSTRACT FROM AUTHOR]