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It is quite challenging to establish a prompt and reliable prognosis assessment for acquired brain injury (ABI) patients with persistent severe disorders of consciousness (DOC) like unconscious comatose and unresponsive wakefulness syndrome (a.k.a., vegetative state). Recent advances in brain functional imaging and functional net-work analysis have demonstrated its potential in determining the consciousness level and prognostic outcome for ABI patients with DOC. However, the diagnostic and prognostic usefulness of the whole-brain functional connectome based on advanced machine learning techniques has not been fully evaluated. The first aim of this study is to predict the outcome of individual unconscious ABI patients during a three-month follow-up. The second aim is to conduct precise individualized differentiation among different consciousness levels for exploring the neurobiological mechanisms underlying DOC. Based on resting-state fMRI, we construct large-scale functional networks by using a weighted sparse model, which ensures sparsity and interpretability by preserving strong functional connections. The functional connection strengths are exploited as features for outcome prediction and consciousness level differentiation. We achieve significantly improved consciousness level classification (accuracy: 84.78%) and recovery outcome prediction (accuracy: 89.74%) compared to other network construction methods. More importantly, we reveal the contributive connections across the entire brain in both tasks. These connections could serve as the potential biomarkers for better understanding of consciousness and further provide new insight into the development of diagnostic, prognostic, and effective therapeutic guidelines for ABI patients with DOC.

The marine continental transitional facies shale of Shan23 sub member of Shanxi Formation in Ordos Basin was selected, and the hydrocarbon generation kinetics of Shan 23 sub member marine continental transitional facies shale was studied through open system thermal simulation experiment. The experimental results show that the pre exponential factor of Shan 23 shale is 12.92*1015/s, and the activation energy is mainly concentrated in 52~82kcal/mole. On this basis, combined with petromod basin simulation software, the burial history, thermal evolution history and hydrocarbon generation history of Shanxi Formation shale are established, and the formation process of shale gas is clarified. Finally, using the genetic method, combined with the original TOC restored by Petromod basin simulation software and the hydrocarbon generation obtained from the open system thermal simulation experiment, the resources of the study area are calculated when the hydrocarbon expulsion efficiency is 50%. The calculation results show that the shale gas resource in the study area is 12.41*1012m3, which shows a good exploration potential of sea land transitional facies shale in the study area.

The exploration of organic fluorescent sensing materials and mechanisms is of great significance, especially for the deep understanding of twisted intramolecular charge transfer (TICT). Here, the electron-donating ability of a chemically protonated amino group and the corresponding excitation primarily ensure the occurrence of excited-state intramolecular proton transfer. Due to the hybridization of the amino group from sp

Driving macrophages M2 polarization has attracted growing attention for improving osteogenesis. Here, the in situ growth of tunable gold nanoparticles (AuNPs) on titania nanotubes (TiNTs) array was realized by electrodeposition, with the guidance of TiNTs. The fabricated Au layer showed excellent biocompatibility with different osteoimmune effects. Briefly, the Au deposition on 5 and 10 V anodized TiNTs surface could induce RAW264.7 cells to M2 polarization, whereas the Au deposition on 20 V anodized TiNTs surface showed M1 polarization, as indicated by various markers determination through immunofluorescence staining, qPCR, Western blot, and ELISA. Furthermore, the osteogenic differentiation of MC3T3-E1 was significantly enhanced by the macrophages conditioned medium from the Au@10VNTs surface. The in vivo tests also confirmed denser and thicker new trabecula bone formation and more M2 macrophages infiltration both on and adjacent to the Au@10VNTs implant surface. In mechanism, the cytokine array analysis of macrophages conditioned medium from the Au@10VNTs surface revealed the upregulation of pro-healing cytokines such as IL-10 and VEGF and downregulation of pro-inflammatory cytokines such as IL-1β and MCSF. In addition, the NF-κB pathway was significantly inhibited. In conclusion, the electrodeposition of a Au layer guided by TiNTs is a promising strategy for reducing postoperative inflammatory reactions and improving osseointegration through modulating macrophages polarization.

Abstract: A newly chiral tertiary amine-squaramide has successfully developed and applied into the asymmetric Michael addition of 4-hydroxycoumarin to β,γ-unsaturated α-ketoesters. The catalyst system performed well with a low catalyst loading of 1 mol% under mild reaction conditions. A series of coumarin derivatives were obtained with good yields and enantioselectivities.

Summary The steam alternating solvent (SAS) process involves multiple cycles of steam and solvent (e.g., propane) injected into a horizontal well pair to produce heavy oil. These solvent-based methods entail a smaller environmental footprint with reduced water usage and greenhouse gas emissions. However, the lack of understanding regarding the influences of reservoir heterogeneities, such as shale barriers, remains a significant risk for field-scale predictions. Additionally, the proper design of the process is challenging because of the uncertain heterogeneity distribution and optimization of multiple conflicting objectives. This work develops a novel hybrid multiobjective optimization (MOO) workflow to search a set of Pareto-optimal operational parameters for the SAS process in heterogeneous reservoirs. A set of synthetic homogeneous 2D is constructed using data representative of the Cold Lake reservoir. Next, multiple heterogeneous models (realizations) are built to incorporate complex shale heterogeneities. The resultant set of SAS heterogeneous models is subjected to flow simulation. A detailed sensitivity analysis examines the impacts of shale barriers on SAS production. It is used to formulate a set of operational/decision parameters (i.e., solvent concentration and duration of solvent injection cycles) and the objective functions (cumulative steam/oil ratio and propane retention). The nondominated sorting genetic algorithm II (NSGA-II) is applied to search for the optimal decision parameters. Different formulations of an aggregated objective function, including average, minimum, and maximum, are used to capture the variability in objectives among the multiple realizations of the reservoir model. Finally, several proxy models are included in the hybrid workflow to evaluate the defined objective functions to reduce the computational cost. Results of the optimization workflow reveal that both the solvent concentration and duration of the solvent injection in the early cycles have significant impacts. It is recommended to inject solvent for longer periods during both the early and late SAS stages. It is also noted that cases with higher objective function values are observed with more heterogeneities. This work offers promising potential to derisk solvent-based technologies for heavy oil recovery by facilitating more robust field-scale decision-making.

Achieving sensitive and robust colorimetry is of great significance for on-site chemical detection, but has always been a dilemma or at the expense of practicality. Here, from the perspective of solvent, which is commonly the indispensable medium for chemical sensing, the solvent induction strategy concerning the hydrophobic shielding and hydrophilic bonding solvent cage was proposed considering the configuration branching ratio in the reagent and the prevention of the autoxidation channel. Due to the competitive delocalized charge transfer in the probe and the effective viscous drag in the reagent, remarkable sensing signal concentrating and moisture retention capability were achieved. We expect the present strategy would facilitate the active but robust chemical reaction design and provide a universal methodology for the exploration of high-performance chemical sensors.

Addressing the existential threat posed by climate change requires the widespread adoption of carbon dioxide (CO2) emission-limiting and atmospheric reduction methods. Point source capture of CO2 at power generation and manufacturing facilities, as well as direct air capture from the atmosphere, can reduce atmospheric CO2. After capture, CO2 will need to be stored long-term. One option is the implementation of geologic sequestration (GS) of CO2. Within the United States, oversight authority of CO2 sequestration wells is conducted by the Environmental Protection Agency (EPA), which designates GS wells as "Class VI wells". So far, only a few Class VI wells have been made operational, with a few dozen more in the permitting process. This volume will not be sufficient to meet the need for full-scale CO2 sequestration, and additional wells will need to be delivered in an economic and timely fashion to allow for large-scale CO2 sequestration. A promising option to boost storage capacity would be to retrofit some of the nation's millions of legacy oil and gas wells for use as sequestration wells. We present an analysis of wellbore retrofit, the process of augmenting an old well to meet Class VI requirements, conducted by looking at the EPA regulations, carbon dioxide compatible well design, and a pilot review of some United States wells. This study does not include a review of the geological considerations associated with sequestration but focuses on what will be necessary on a well-by-well basis for successful retrofit. The findings of this analysis illustrate that wellbore retrofits for long-term carbon dioxide sequestration is only suitable for wells that possess the correct combination of well factors and will inject a clean CO2 stream. For ideal candidates, a retrofit would allow for significant time and cost savings compared to a newly- drilled wellbore. The document concludes with considerations for publicly available wellbore data that could facilitate a more robust search for future wellbore retrofits through state databases with the collaboration of operators.

The design of optimal infrastructure is essential for the deployment of commercial and large-scale carbon capture and storage (CCS) technology. During the design process, it is important to consider CO2 capture and storage locations and CO2 transportation pipelines to minimize the total project cost. SimCCS, first introduced in 2009, is an integrated open-source tool to optimize CCS infrastructure. The core CCS infrastructure design problem in SimCCS is structured as a mixed-integer linear programming problem by selecting the optimal pipeline routes, searching CO2 source capture and storage locations, and determining the corresponding CO2 amounts to meet desired capture targets. Multiple important and practical features have been developed to the latest version of SimCCS, SimCCS3.0. One of these features is phase-based modeling which enables users to dynamically design the CCS infrastructure. We demonstrate the phased-based modeling capability using two CCS infrastructure optimization case studies. The results from these case studies reveal that the phase-based modeling capability in SimCCS is particularly useful to optimize the dynamic deployment of CCS projects.

Aluminum gallium nitride (AlGaN) is a nanohybrid semiconductor material with a wide bandgap, high electron mobility, and high thermal stability for various applications including high-power electronics and deep ultraviolet light-emitting diodes. The quality of thin films greatly affects their performance in applications in electronics and optoelectronics, whereas optimizing the growth conditions for high quality is a great challenge. Herein, we have investigated the process parameters for the growth of AlGaN thin films via molecular dynamics simulations. The effects of annealing temperature, the heating and cooling rate, the number of annealing rounds, and high temperature relaxation on the quality of AlGaN thin films have been examined for two annealing modes: constant temperature annealing and laser thermal annealing. Our results reveal that for the mode of constant temperature annealing, the optimum annealing temperature is much higher than the growth temperature in annealing at the picosecond time scale. The lower heating and cooling rates and multiple-round annealing contribute to the increase in the crystallization of the films. For the mode of laser thermal annealing, similar effects have been observed, except that the bonding process is earlier than the potential energy reduction. The optimum AlGaN thin film is achieved at a thermal annealing temperature of 4600 K and six rounds of annealing. Our atomistic investigation provides atomistic insights and fundamental understanding of the annealing process, which could be beneficial for the growth of AlGaN thin films and their broad applications.

The mitochondrial calcium uniporter is a Ca 2+ channel that imports cytoplasmic Ca 2+ into the mitochondrial matrix to regulate cell bioenergetics, intracellular Ca 2+ signaling, and apoptosis. The uniporter contains the pore-forming MCU subunit, an auxiliary EMRE protein, and the regulatory MICU1/MICU2 subunits. Structural and biochemical studies have suggested that MICU1 gates MCU by blocking/unblocking the pore. However, mitoplast patch-clamp experiments argue that MICU1 does not block, but instead potentiates MCU via allosteric mechanisms. Here, we address this direct clash of the proposed MICU1 function. Supporting the MICU1-occlusion mechanism, patch-clamp demonstrates that purified MICU1 strongly suppresses MCU Ca 2+ currents, and this inhibition is abolished by mutating the MCU-interacting K126 residue. Moreover, a membrane-depolarization assay shows that MICU1 prevents MCU-mediated Na + flux into intact mitochondria under Ca 2+ -free conditions. Examining the observations underlying the potentiation model, we found that MICU1 occlusion was not detected in mitoplasts not because MICU1 cannot block, but because MICU1 dissociates from the uniporter complex. Furthermore, MICU1 depletion reduces uniporter transport not because MICU1 can potentiate MCU, but because EMRE is down-regulated. These results firmly establish the molecular mechanisms underlying the physiologically crucial process of uniporter regulation by MICU1.

Most colonial marine invertebrates are capable of allorecognition, the ability to distinguish between themselves and conspecifics. One long-standing question is whether invertebrate allorecognition genes are homologous to vertebrate histocompatibility genes. In the cnidarian Hydractinia symbiolongicarpus, allorecognition is controlled by at least two genes, Allorecognition 1 (Alr1) and Allorecognition 2 (Alr2), which encode highly polymorphic cell surface proteins that serve as markers of self. Here, we show that Alr1 and Alr2 are part of a family of 41 Alr genes, all of which reside a single genomic interval called the Allorecognition Complex (ARC). Using sensitive homology searches and highly accurate structural predictions, we demonstrate that the Alr proteins are members of the immunoglobulin superfamily (IgSF) with V-set and I-set Ig domains unlike any previously identified in animals. Specifically, their primary amino acid sequences lack many of the motifs considered diagnostic for V-set and I-set domains, yet they adopt secondary and tertiary structures nearly identical to canonical Ig domains. Thus, the V-set domain, which played a central role in the evolution of vertebrate adaptive immunity, was present in the last common ancestor of cnidarians and bilaterians. Unexpectedly, several Alr proteins also have immunoreceptor tyrosine-based activation motifs (ITAMs) and immunoreceptor tyrosine-based inhibitory motifs (ITIMs) in their cytoplasmic tails, suggesting they could participate in pathways homologous to those that regulate immunity in humans and flies. This work expands our definition of the IgSF with the addition of a family of unusual members, several of which play a role in invertebrate histocompatibility.Significance StatementThe immunoglobulin superfamily (IgSF) is one of the largest and most functionally versatile domain families in animal genomes. Although their amino acid sequences can vary considerably, IgSF domains have been traditionally defined by conserved residues at several key positions in their fold. Here, we sequenced an invertebrate histocompatibility complex and discovered a family of IgSF genes with amino acid sequences that lack most of these residues yet are predicted to adopt folds virtually identical to canonical V-set and I-set IgSF domains. This work broadens the definition of the IgSF and shows that the V-set domain was present earlier in animal evolution than previously appreciated.

A pneumatic radial piston motor is studied in this paper in order to establish a dynamic modelling and simulation method. As a result of using geometric parameters, the piston cylinder volume change was calculated, and the heat transfer equation, thermodynamic energy balance equation, and motion equation were combined in order to create a complete model of the piston cylinder. With the aid of compressed air, several experimental tests were conducted, and the results of rotational speed with varying inlet pressure were fed into the simulation to determine one of the critical unknown parameters, such as the overall friction coefficient of the system. For the studied piston motor, this coefficient was 0.0625 Nm. Computer simulations can be used to adjust design parameters in order to reach a higher rotation speed by using an accurate model. As a result, better efficiency and performance present several opportunities that would not be possible when running experimental tests in a lab. The mathematical model yielded higher rotational speeds of 50 RPM on average, with an increased piston diameter of 1.775 mm; by increasing the diameter of the cylinder to 25.8 mm, it was possible to achieve faster rotational speeds. The performed precise simulation could be used for further motor design and optimisation, and performance estimates under a broader range of operational conditions. Simulations should be conducted on multiple sets of experimental test results to determine the correct foverall value for each motor. In addition to guiding the design and optimisation of the motor, simulations could also predict its performance under a broader range of operating conditions by utilising effective parameters such as geometrical characteristics, flow conditions, and motion equations.

Severe muscle injury is hard to heal and always results in a poor prognosis. Recent studies found that extracellular vesicle-based therapy has promising prospects for regeneration medicine, however, whether extracellular vesicles have therapeutic effects on severe muscle injury is still unknown. Herein, we extracted apoptotic extracellular vesicles derived from mesenchymal stem cells (MSCs-ApoEVs) to treat cardiotoxin induced tibialis anterior (TA) injury and found that MSCs-ApoEVs promoted muscles regeneration and increased the proportion of multinucleated cells. Besides that, we also found that apoptosis was synchronized during myoblasts fusion and MSCs-ApoEVs promoted the apoptosis ratio as well as the fusion index of myoblasts. Furthermore, we revealed that MSCs-ApoEVs increased the relative level of creatine during myoblasts fusion, which was released via activated Pannexin 1 channel. Moreover, we also found that activated Pannexin 1 channel was highly expressed on the membrane of myoblasts-derived ApoEVs (Myo-ApoEVs) instead of apoptotic myoblasts, and creatine was the pivotal metabolite involved in myoblasts fusion. Collectively, our findings firstly revealed that MSCs-ApoEVs can promote muscle regeneration and elucidated that the new function of ApoEVs as passing inter-cell messages through releasing metabolites from activated Pannexin 1 channel, which will provide new evidence for extracellular vesicles-based therapy as well as improving the understanding of new functions of extracellular vesicles.

Among the known energy storage technologies aiming to increase the efficiency and stability of power grids, Pumped Heat Energy Storage (PHES) is considered by many as a promising candidate because of its flexibility, potential for scale-up and low cost per energy storage unit. Whilst there are numerous demonstration systems under development, as it stands the only PHES demonstration system to be realised at scale is located in Hampshire, UK. This paper aims to present the results and analysis obtained from its commissioning and testing as part of an on-going study. The system was designed to offer a nominal power size of 150 kWe and energy storage capacity of 600 kWhe for an 8-hour storage cycle. This work presents evidence of the system Round-trip efficiency (RTE), which is considered as a fundamental performance metric for large-scale energy storage technologies. Recorded Pressure-Volume (P-V) measurements from recent heat pump/engine testing at part-load offers useful insight in terms of overall performance. Models are also developed to simulate the system to finally predict the performance at full-load conditions. The system and principle of operation are described first, followed by mathematical modelling outlining heat transfer mechanism and associated key losses involved in thermodynamic processes within components, and finally results are presented and compared at different operating conditions using different working gases. The results show good agreement with earlier studies, which indicate that expected electricity-to-electricity RTE is quite comparable to other mature technologies such as Pumped Hydropower Storage and Compressed Air Energy Storage. The cyclic operation of the system is also discussed. One-off storage cycle results in lower RTEs compared to a load-levelling cyclic operation where the efficiency is significantly improved due to stable packed-bed behaviour and better utilisation after an initial transient state.

Although seeking an effective strategy for further improving their optical properties is a great challenge, two-dimensional (2D) halide perovskites have attracted a significant amount of attention because of their performance. In this regard, the pressure-induced emission accompanied by a remarkable pressure-enhanced emission is achieved without a phase transition in 2D vacancy-ordered perovskite Cs

Aiming at the long-term and high-precision simulation of the magnetohydrodynamic (MHD) instabilities in the tokamak model, we developed a parallelized solver based on a fully implicit difference scheme. A 4th-order precision difference scheme and the Newton-Krylov method are employed in the proposed solver for both the flow and the electromagnetic field. To achieve high parallel efficiency, we adopt a strategy based on the spatial domain decomposition to partition the large Jacobian matrices in the iteration, and a buffer area based on the grid density is utilized to minimize the memory and time consumption. The accuracy of the methodology is verified, and the numerical results are validated by comparison with recognized results. The numerical results of the tearing mode instability in the tokamak model have demonstrated the precision and reliability of the algorithm, and the high parallel efficiency has been proven by the scalability test on the platform with up to 1280 threads, showing significant potential in the large-scale simulation of MHD problems.

In recent years, pelvic restoration surgery is widely used in the diagnosis and treatment of stress urinary incontinence (SUI) as people pay more attention to postpartum pelvic floor dysfunction (PFD). The therapeutic effect of pelvic restoration combined with anti-SUI surgery remains undetermined. The evaluation indicators of the therapeutic effects include the incidence of postoperative obstruction, the incidence of postoperative defecation difficulties, and the quality of life score.PubMed, Cochrane Library, and EMBASE were searched from the establishment of the database to April 2021 for randomized control trials (RCTs) of pelvic restoration and anti-SUI surgery, and the RevMan5.3 software provided by the Cochrane Collaboration was used for meta-analysis.A total of 6 documents (a total of 1,944 patients) were included, including 1,021 patients in the experimental group and 923 patients in the control group. The incidence of obstruction after pelvic restoration combined with anti-SUI surgery was statistically significant (OR =1.35, 95% CI, 0.95-1.92, P=0.10); there was a statistically significant difference in the incidence of postoperative dyspareunia (OR =1.58, 95% CI, 0.91-2.74, P=0.10).A total of 8 documents included in this meta-analysis confirmed that pelvic restoration combined with anti-SUI surgery for PFD can improve the prognosis and quality of life of patients.

Maximizing the regeneration of singlet excitons remains a considerable challenge in deep-blue emission systems to obtain low-cost, high-efficiency fluorescent materials. However, the formation of the long-lifetime triplet excitons generally dominates the radiative process, making it greatly difficult to harvest deep-blue emission with high color purity because of the depression of singlet excitons. Here, a very bright deep-blue emission in double perovskite Cs2Na0.4Ag0.6InCl6 alloyed with Bi doping (CNAICB) was successfully achieved by pressure-driven reverse intersystem crossing (RISC), an abnormal photophysical process of energy transfer from the excited triplet state back to the singlet. Therein, the inherently broad emission of CNAICB was associated with the self-trapped excitons (STEs) at excited triplet states, whereas the radiative recombination of STEs populated in excited singlet states was responsible for the observed deep-blue emission. Moreover, the deep-blue emission corresponds to Commission Internationale de L'Eclairage (CIE) coordinates (0.16, 0.06) at 5.01 GPa, which meets the requirement of Rec. 2020 display standards. Likewise, pressure was introduced as an efficient tool to rule out the possibility of the recombination of free excitons and clarify the long-standing conventional dispute over the origin of the low-wavelength emission of Cs2AgInCl6. Our study not only demonstrates that pressure can be a robust means to boost the deep-blue emission but also provides deep insights into the structure-property relationship of lead-free CNAICB double perovskites.

Adsorption-based thermochemical heat storage is a promising long-term energy storage technology that can be used for seasonal space heating, which has received significant amount of efforts on the research and development. In this paper, the heat storage capacity of composite adsorbents made by LiCl + LiBr salt and 3A zeolite was investigated. The basic characteristics of composite material groups were experimentally tested, and it was found that the adsorption composite with 15 wt% salt solution had excellent adsorption rate and adsorption capacity, which was considered as the optimal composite material. Furthermore, the heat storage density of the composite material could be as high as 585.3 J/g, which was 30.9% higher than that of pure zeolite. Using 3 kg of the composite material, the adsorption heat storage experiment was carried out using a lab-scale reactor. The effects of air velocity and relative humidity on the adsorption performance were investigated. It was found that a flow rate of 15 m3/h and a relative humidity of 70% led to the most released adsorption heat from the composite material, and 74.3% of energy discharge efficiency. Furthermore, an adsorption heat storage system and a residential model were built in the TRNSYS software to evaluate the building heating effect of such heat storage system. It is found that the ambient temperature will affect the heating effect of the adsorption heat storage system. The coefficient of performance (COP) of this model is as high as 6.67. Compared with the gas boiler heating system, the adsorption heat storage energy can replace part of the gas consumption to achieve energy savings.

The gut microbiota affects many aspects of host biology and plays key roles in the coevolutionary association with its host. Geographical gradients may play a certain role on gut microbiota variation in the natural environment. However, the distribution pattern of amphibian gut microbiota in the latitudinal gradient remains largely unexplored. Here, we sampled six natural populations of Fejervarya limnocharis along the eastern coastline of mainland China (spanning 20°–30° N = 1,300 km) using 16S rRNA amplicon sequencing to characterize the gut microbiota. First of all, a significant correlation between gut microbial diversity and latitude was observed in our research system. Second, we discovered that latitude influenced the composition of the gut microbiota of F. limnocharis. Finally, we detected that geographical distance could not determine gut microbiota composition in F. limnocharis. These results indicate that latitude can play an important role in shaping the gut microbial diversity of amphibian. Our study offers the first evidence that gut microbial diversity of amphibian presents a latitudinal pattern and highlights the need for increased numbers of individuals to be sampled during microbiome studies in wild populations along environmental gradients.

Bietti crystalline corneo-retinal dystrophy (BCD) is an autosomal recessive inherited retinal dystrophy characterized by multiple shimmering yellow-white deposits in the posterior pole of the retina in association with atrophy of the retinal pigment epithelium (RPE), pigment clumps, and choroidal atrophy and sclerosis. Blindness and severe visual damage are common in late-stage BCD patients. We generated a Cyp4v3 knockout mouse model to investigate the pathogenesis of BCD. This model exhibits decreased RPE numbers and signs of inflammation response in the retina. Rod photoreceptors were vulnerable to light-induced injury, showing increased deposits through fundoscopy, a decrease in thickness and a loss of cells in the ONL, and the degeneration of rod photoreceptors. These results suggest that an inflammatory response might be an integral part of the pathophysiology of BCD, suggesting that it might be reasonable for BCD patients to avoid strong light, and the results provide a useful model for evaluating the effects of therapeutic approaches.

The design of optimal infrastructure is essential for the deployment of commercial and large-scale carbon capture and storage (CCS) technology. During the design process, it is important to consider CO2 capture and storage locations and CO2 transport pipelines to minimize the total project cost. SimCCS, first introduced in 2009, is an integrated open-source tool to optimize CCS infrastructure. The core CCS infrastructure design problem is structured as a mixed-integer linear programming problem in SimCCS by selecting the optimal pipeline routes, searching CO2 source capture and storage locations, and determining the corresponding amounts to meet desired capture targets. Multiple important and practical features have been added to the latest version of SimCCS (SimCCS3.0), including (1) the temporal model which enables the user to investigate the impact of the enhanced 45Q tax credits on CCS infrastructure and to implement dynamic evolution of CO2 point sources (decommissioning and shutting down existing facilities and opening of new facilities), and (2) the consideration of utilizing the existing CO2 pipelines. We demonstrate the newly developed features in SimCCS3.0 using one CCS infrastructure optimization case study. The results from these case studies reveal that the inclusion of those developed features is particularly useful to optimize the dynamic deployment of CCS projects. SimCCS3.0 is available for public use via GitHub.

The gut microbiota affects many aspects of host biology and plays key roles in the coevolutionary association with its host. Geographical gradients may play a certain role on gut microbiota variation in the natural environment. However, the distribution pattern of amphibian gut microbiota in the latitudinal gradient remains largely unexplored. Here, we sampled six natural populations of

Background Long non-coding RNAs (lncRNAs) have been linked to autophagy. It is urgent to identify and assess the hub autophagy-associated lncRNA in prostate cancer. Methods Differentially expressed lncRNAs associated with autophagy were identified in prostate cancer based on The Cancer Genome Atlas Prostate Adenocarcinoma (TCGA-PRAD) data. An autophagy-mediated competing endogenous RNA network was constructed to screen for autophagy-associated lncRNA, and the preselected lncRNAs were further validated using Gene Expression Omnibus (GEO) datasets. Furthermore, a prognostic lncRNA signature was established and assessed. Additionally, Gene Set Enrichment Analysis (GSEA) revealed the underlying molecular mechanisms. Results Using a competing endogenous RNA network, 66 differentially expressed lncRNAs associated with autophagy were identified, and the differential expression of 7 lncRNAs were verified using the TCGA-PRAD, GSE21034, and GSE94767 datasets. Additionally, a lncRNA signature associated with autophagy, including MKNK1-AS1 and INE1, was identified as an independent indicator of survival with a C-index of 0.882. The GSEA analysis indicated that several autophagy-related signaling pathways were enriched in different risk groups. Conclusions The lncRNAs associated with autophagy were identified, and a prediction model was developed that could be used as a prognostic predictor for prostate cancer, indicating the critical role of lncRNA in the regulation of prostate cancer autophagy regulation.

LONP1 is an AAA+ protease that maintains mitochondrial homeostasis by removing damaged or misfolded proteins. Elevated activity and expression of LONP1 promotes cancer cell proliferation and resistance to apoptosis-inducing reagents. Despite the importance of LONP1 in human biology and disease, very few LONP1 inhibitors have been described in the literature. Herein, we report the development of selective boronic acid-based LONP1 inhibitors using structure-based drug design as well as the first structures of human LONP1 bound to various inhibitors. Our efforts led to several nanomolar LONP1 inhibitors with little to no activity against the 20S proteasome that serve as tool compounds to investigate LONP1 biology.

The pressure-induced emission (PIE) behavior of halide perovskites has attracted widespread attention and has potential application in pressure sensing. However, high-pressure reversibility largely inhibits practical applications. Here, we describe the emission enhancement and non-doping control of the color temperature in two-dimensional perovskite (C6 H5 CH2 CH2 NH3 )2 PbCl4 ((PEA)2 PbCl4 ) nanocrystals (NCs) through high-pressure processing. A remarkable 5 times PIE was achieved at a mild pressure of 0.4 GPa, which was highly associated with the enhanced radiative recombination of self-trapped excitons. Of particular importance is the retention of the 1.6 times emission of dense (PEA)2 PbCl4 NCs upon the complete release of pressure, accompanied by a color change from "warm" (4403 K) to "cold" white light with 14295 K. The irreversible pressure-induced structural amorphization, which facilitates the remaining local distortion of inorganic Pb-Cl octahedra with respect to the steric hindrance of organic PEA+ cations, should be greatly responsible for the quenched high-efficiency photoluminescence.

Rapid identification of inhibitors for a family of proteins and prediction of ligand specificity are highly desirable for structure-based drug design. However, sequentially docking ligands into each protein target with conventional single-target docking methods is too computationally expensive to achieve these two goals, especially when the number of the targets is large. In this work, we use an efficient ensemble docking algorithm for simultaneous docking of ligands against multiple protein targets. We use protein kinases, a family of proteins that are highly important for many cellular processes and for rational drug design, as an example to demonstrate the feasibility of investigating ligand selectivity with this algorithm. Specifically, 14 human protein kinases were selected. First, native docking calculations were performed to test the ability of our energy scoring function to reproduce the experimentally determined structures of the ligand-protein kinase complexes. Next, cross-docking calculations were conducted using our ensemble docking algorithm to study ligand selectivity, based on the assumption that the native target of an inhibitor should have a more negative (i.e., favorable) energy score than the non-native targets. Staurosporine and Gleevec were studied as examples of nonselective and selective binding, respectively. Virtual ligand screening was also performed against five protein kinases that have at least seven known inhibitors. Our quantitative analysis of the results showed that the ensemble algorithm can be effective on screening for inhibitors and investigating their selectivities for multiple target proteins.

SiO2 is the major mineral substance in the upper mantle of the earth. Therefore, studies of the silica-coated materials under high-pressure are essential to explore the physical and chemical properties of the upper mantle. The silica-confined CsPbBr3 nanocrystals (NCs) have recently attracted much attention because of the improved photoluminescence (PL) quantum yield, owing to the protection of silica shell. However, it remains considerable interest to further explore the relationship between optical properties and the structure of CsPbBr3@SiO2 NCs. We systemically studied the structural and optical properties of the CsPbBr3@SiO2NCs under high pressure by using diamond anvil cell (DAC). The discontinuous changes of PL and absorption spectra occurred at ∼1.40 GPa. Synchrotron X-ray diffraction (XRD) studies of CsPbBr3@SiO2 NCs under high pressure indicated an isostructural phase transformation at about 1.36 GPa, owing to the pressure-induced tilting of the Pb-Br octahedra. The isothermal bulk moduli for two phases are estimated about 60.0 ​GPa and 19.2 GPa by fitting the equation of state. Besides, the transition pressure point of CsPbBr3@SiO2 NCs is slightly higher than that of pristine CsPbBr3 NCs, which attributed to the buffer effect of coating silica shell. The results indicate that silica shell is able to enhance the stabilization without changing the relationship between optical properties and structure of CsPbBr3 NCs. Our results were fascinated to model the rock metasomatism in the upper mantle and provided a new ‘lithoprobe’ for detecting the upper mantle.

The band level landscape in quantum dots is of great significance toward achieving stable and efficient electroluminescent devices. A series of quantum dots with specific emission and band structure of the intermediate layer is designed, including rich CdS (R-CdS), thick ZnSe (T-ZnSe), thin ZnSe (t-ZnSe) and ZnCdS (R-ZnCdS) intermediate alloy shell layers. These quantum dots in QLEDs show superior performance, including maximum current efficiency, external quantum efficiencies and a T50 lifetime (at 1000 cd/m2) of 47.2 cd/A, 11.2% and 504 h for R-CdS; 61.6 cd/A, 14.7% and 612 h for t-ZnSe; 70.5 cd/A, 16.8% and 924 h for T-ZnSe; and 82.0 cd/A, 19.6% and 1104 h for R-ZnCdS. Among them, the quantum dots with the ZnCdS interlayer exhibit deep electron confinement and shallow hole confinement capabilities, which facilitate the efficient injection and radiative recombination of carriers into the emitting layer. Furthermore, the optimal devices show a superior T50 lifetime of more than 1000 h. The proposed novel methodology of quantum dot band engineering is expected to start a new way for further enhancing QLED exploration.

The paint shop is the most energy-intensive process in an automotive manufacturing plant, with air management systems that supply air to paint booths consuming the most energy. These systems are crucial for temperature and humidity control, in which they ensure the quality of the final product by preventing paint defects and thus avoid the additional cost of reworking. This is especially true for water-based paints, in which evaporation and film formation processes are influenced by the temperature and humidity of the surrounding air. This study aims to investigate the incorporation of liquid desiccant technology into a conventional air management system for paint shops operating in different climates, which presents the novelty of the study. The technology is promising because it can regulate humidity, act as a dehumidifier or humidifier depending on the demand and stores energy in a thermo-chemical form. In addition, waste heat sources available in the paint shop can be used for the regeneration of the liquid desiccant solution. The techno-economic evaluation of this novel process indicates that the proposed system can control the temperature and humidity of the supply air within the range required for optimal painting and achieve significant energy savings in both cold and hot/humid climates, with a reduction of 44.4% and 33.6% of the energy cost compared to the conventional operation and a payback period of 6.15 and 5.74 years respectively, using calcium chloride as the desiccant solution. The sensitivity analysis investigates the effect of the energy and carbon price on the performance of the system. It is concluded that the integration of liquid desiccant technology into conventional air management systems for paint booths has a huge potential to increase the energy-efficiency of automotive painting.

Total synthesis of the anticancer peptide natural product yaku'amide A is reported. Its β-tert-hydroxy amino acids were prepared by regioselective aminohydroxylation involving a chiral mesyloxycarbamate reagent. Stereospecific construction of the E- and Z-ΔIle residues was accomplished through a one-pot reaction featuring anti dehydration, azide reduction, and O→N acyl transfer. Alkene isomerization was negligible during this process. These methods enabled a highly convergent and efficient synthetic route to the natural product.

By employing heat rather than mechanical work to compress the working fluid, the thermal compression CO2 Brayton cycle (TC-CBC) has been considered as a promising pathway to the efficient utilization of low-grade thermal energy. However, finding reasonable adsorbents to efficiently realize the thermal compression process via the CO2 adsorption–desorption loop has become a significant challenge to the development of such an innovative system. To solve the dilemma, high-throughput computational screening based on grand canonical Monte Carlo (GCMC) simulations and machine learning (ML) have been conducted to identify promising adsorbents from 1625 metal–organic frameworks (MOFs) for the TC-CBC. Results demonstrate that the thermodynamic efficiency and output per unit mass adsorbent of the system with a low-temperature heat source at 393 K can reach up to 9.34% and 21.84 kJ kg−1, respectively. MOFs with large surface area, pore volume, porosity, and moderate pore size have exhibited high thermodynamic performances. In addition to the low-temperature heat source, a high-temperature heat source is also considered in the analysis. The elevation of the thermodynamic performance is observed to be dependent on the structural properties of MOFs. With a random forest algorithm, a rapid and accurate prediction of thermodynamic performances for the innovative cycle is achieved.

Lead halide two-dimensional (2D) nanomaterials (NCs) have attracted continuous attention owing to their unique optoelectronic properties. However, the toxicity of lead largely prevents their commercialization. Therefore, environmentally friendly lead-free 2D perovskite NCs are sorely needed in the aspects of application. Recently, 2D lead-free halide perovskite Cs3Bi2Br9 NCs have attracted intense attention because of their environmentally friendly and potentially useful photovoltaic behavior. In this work, we explored the structure–property relationship of Cs3Bi2Br9 NCs by using high pressure techniques. The band gap of Cs3Bi2Br9 NCs was narrowed by about 0.69 eV, originating from Bi–Br bond contraction and Br–Bi–Br bond angle changes in the [BiBr6]3− octahedra. Angle dispersive synchrotron X-ray diffraction patterns and Raman spectra show that the Cs3Bi2Br9 NCs experienced a phase transition from the trigonal phase to monoclinic phase, and then amorphization with increasing pressure. The results also indicate that the changes are reversible after pressure relief. First-principles calculations further demonstrate that the band gap is largely influenced by the orbital interactions, which is related to the distortion of the Bi–Br octahedral network under pressure. Our research not only strengthens the basic understanding of Cs3Bi2Br9 NCs, but also enables pressure processing as an efficient and environmentally friendly strategy to improve the application of design-by-design materials.

Developing single-component materials with bright-white emission is required for energy-saving applications. Self-trapped exciton (STE) emission is regarded as a robust way to generate intrinsic white light in halide perovskites. However, STE emission usually occurs in low-dimensional perovskites whereby a lower level of structural connectivity reduces the conductivity. Enabling conventional three-dimensional (3D) perovskites to produce STEs to elicit competitive white emission is challenging. Here, we first achieved STEs-related emission of white light with outstanding chromaticity coordinates of (0.330, 0.325) in typical 3D perovskites, Mn-doped CsPbBr3 nanocrystals (NCs), through pressure processing. Remarkable piezochromism from red to blue was also realized in compressed Mn-doped CsPbBr3 NCs. Doping engineering by size-mismatched Mn dopants could give rise to the formation of localized carriers. Hence, high pressure could further induce octahedra distortion to accommodate the STEs, which has never occurred in pure 3D perovskites. Our study not only offers deep insights into the photophysical nature of perovskites, it also provides a promising strategy towards high-quality, stable white-light emission., We first achieved self-trapped exciton emission with outstanding white-light chromaticity coordinates of (0.330, 0.325) in conventional 3D halide perovskite nanocrystals through pressure engineering.

The fast pressure crash associated with the nonlinear evolution of DTMs is investigated using a three-dimensional toroidal and nonlinear MHD code CLT. Our simulation results indicate that the fast pressure crash is not directly related to the explosive growth of DTM because the explosive growth of the DTM takes place in the earlier nonlinear phase and the fast pressure crash happens in the much later nonlinear stage. It is also found that the explosive growth lasts much longer than the fast pressure crash. At almost the end of the explosive growth phase, the magnetic fields around the magnetic axis become stochastic, and a strong radial flow is generated. The radial flow can effectively transfer the hot plasma around the magnetic axis into the outer cold region and consequently leads to the fast crash of the pressure in the core. As a result, the dependence of the crash time on the resistivity is very weak. It is also found that the geometry of Tokamaks has very weak influence on the fast pressure crash.

The origin of green emission in the zero-dimensional (0D) perovskite Cs4PbBr6 nanocrystals (NCs) remains a considerable debate. Herein, an approach involving a combination of high-pressure experime...

To study the friction and wear performance of carbon fiber reinforced friction materials under different working conditions, paper-based friction materials with different fibers were prepared. Experiments on the SAE#2 test bench were conducted to study the infectors including friction torques, surface temperature, coefficient of friction (COF), and surface morphologies. The results were analyzed, which indicated that the carbon fiber reinforced friction material could provide a higher friction torque and a lower temperature rising rate under the applied high pressure and high rotating speed conditions. As the pressure increased from 1 MPa to 2.5 MPa, the friction torque of plant fiber reinforced material increased by 150%, the friction torque of carbon fiber reinforced material increased by 400%, and the maximum temperature of plant fiber reinforced and carbon fiber reinforced material reached the highest value at 1.5 MPa. Thus, carbon fibers not only improved the COF and friction torque performance but also had advantages in avoiding thermal failure. Meanwhile, carbon fiber reinforced friction materials can provide a more stable COF as its variable coefficient (α) only rose from 38.18 to 264.62, from 1 MPa to 2.5 MPa, which was much lower than the natural fiber reinforced friction materials. Simultaneously, due to the good dispersion and excellent mechanical properties of PAN chopped carbon fibers, fewer pores formed on the initial surface, which improved the high wear resistance, especially in the intermedia disc.