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Lithium-based molten salts have attracted significant attention due to their applications in energy storage, advanced fission reactors, and fusion devices. Lithium fluorides and particularly 66.6%LiF-33.3%BeF2 (Flibe) are of considerable interest in nuclear systems, as they show an excellent combination of favorable heat transfer, neutron moderation, and transmutation characteristics. For nuclear salts, the range of possible local structures, compositions, and thermodynamic conditions presents significant challenges in atomistic modeling. In this work, we demonstrate that atom-centered neural network interatomic potentials (NNIPs) provide a fast method for performing molecular dynamics of molten salts that is as accurate as ab initio molecular dynamics. For LiF, these potentials are able to accurately reproduce ab initio interactions of dimers, crystalline solids under deformation, crystalline LiF near the melting point, and liquid LiF at high temperatures. For Flibe, NNIPs accurately predict the structures and dynamics at normal operating conditions, high-temperature-pressure conditions, and in the crystalline solid phase. Furthermore, we show that NNIP-based molecular dynamics of molten salts are scalable to reach long time scales (e.g., nanosecond) and large system sizes (e.g., 105 atoms) while maintaining ab initio density functional theory accuracy and providing more than 3 orders of magnitude of computational speedup for calculating structure and transport properties.

White wastes (unseparated plastics, face masks, textiles, etc.) pose a serious challenge to sustainable human development and the ecosystem and have recently been exacerbated due to the surge in plastic usage and medical wastes from COVID-19. Current recycling methods such as chemical recycling, mechanical recycling, and incineration require either pre-sorting and washing or releasing CO2. In this work, a carbon foam microwave plasma process is developed, utilizing plasma discharge to generate surface temperatures exceeding ∼3000 K in a N2 atmosphere, to convert unsorted white wastes into gases (H2, CO, C2H4, C3H6, CH4, etc.) and small amounts of inorganic minerals and solid carbon, which can be buried as artificial "coal". This process is self-perpetuating, as the new solid carbon asperities grafted onto the foam's surface actually increase the plasma discharge efficiency over time. This process has been characterized by in situ optical probes and infrared sensors and optimized to handle most of the forms of white waste without the need for pre-sorting or washing. Thermal measurement and modeling show that in a flowing reactor, the device can achieve locally extremely high temperatures, but the container wall will still be cold and can be made with cheap materials, and thus, a miniaturized waste incinerator is possible that also takes advantage of intermittent renewable electricity.

Objectives We aimed to understand the clinical characteristics and better predict the prognosis of patients with mucosal melanoma of the head and neck (MMHN) using a nomogram. Methods Three hundred patients with nometastatic MMHN were included. Multivariable Cox regression was performed to analyze independent prognostic factors for overall survival (OS), disease-free survival (DFS), distant metastasis-free survival (DMFS), and locoregional relapse-free survival (LRRFS), and these factors were used to develop a nomogram. Concordance indexes (C-indexes), calibration plots, and receiver operating characteristic (ROC) analysis were performed to test the predictive performance of the nomogram in both the primary (n = 300) and validation cohorts (n = 182). Results The primary tumor site, T stage and N stage were independent risk factors for survival and were included in the nomogram to predict the 3- and 5-year OS, DFS, DMFS, and LRRFS in the primary cohort. The C-indexes (both > 0.700), well-fit calibration plots, and area under the ROC curve (both > 0.700) indicated the high diagnostic accuracy of the nomogram, in both the primary and validation cohorts. The patients were divided into three groups (high-risk, intermediate-risk, and low-risk groups) according to their nomogram scores. The survival curves of OS, DFS, DMFS, and LRRFS were well separated by the risk groups in both cohorts (all P Conclusions The nomogram can stratify MMHN patients into clinically meaningful taxonomies to provide individualized treatment.

Ion beam plays a pivotal role in ion implantations and the fabrication of nanostructures. However, there lacks a quantitative model to describe the residual stresses associated with the ion-beam radiation. Radiation-induced residual stress/transformation strain have been mostly recognized in the hydrostatic sub strain space. Here, we use molecular dynamics (MD) simulations to show that the response of a material to irradiation is generally anisotropic that depends on the ion-beam direction, and should be described using tensorial quantities. We demonstrate that accelerator-based ion beam irradiation, combined with the intrinsic lattice anisotropy and externally induced anisotropy (such as anisotropic mechanical loadings), causes radiation-actuated shear transformation strains in addition to hydrostatic expansion. We map out these complex correlations for several materials. Radiation-induced defects are shown to be responsible for residual shear stresses in the manner of Eshelby inclusion transformation. We propose such tensorial response model should be considered for accurate nanoscale fabrication using ion-beam irradiation., 33 pages, 5 figures

Interest in molten salts has increased significantly over the last decade due to their potential application in various clean-energy technologies including hydrogen generation, solar heat storage, advanced fission nuclear power plants, and compact fusion energy systems. In nuclear fission and fusion power plants, high heat capacity molten salts allow operation at high temperature and atmospheric pressure, which could dramatically increase efficiency, reduce capital cost, and enable passive safety features. In many of these systems, the hydrogen isotope is of particular importance due to its ability to corrode structural materials as 3H+ in fluoride salts, and its potential to cause significant radioactive release as diffusive 3H0, which are cited as key barriers to technological deployment. Yet, the chemistry and transport behavior of the hydrogen species remain poorly understood due to the difficulties in handling toxic salts and radioactive materials. Here, using ab initio molecular dynamics, we present a coupled examination of hydrogen speciation in the most common prototypical salts 66.6% LiF–33.3% BeF2 (Flibe) and 46.5% LiF–11.5% NaF–42% KF (Flinak). Using extensively validated calculations on the local structure and dynamics, we find significant difference between 3H0 and 3H+ transport behaviors that are usually overlooked. We find that 3H0, which always exists as H2, diffuses 3–5 times faster than 3H+, which can be ascribed to hydrogen bonding and complexation in solution. This work explains contradicting experimental results and provides useful species transport data for designing hydrogen capture and corrosion control systems for molten salts.

Toll-like receptor 2 (TLR2)-mediated myocardial inflammation serves an important role in promoting myocardial ischemic/reperfusion (I/R) injury. Previous studies have shown that miR-499 is critical for cardioprotection after ischemic postconditioning (IPostC). Therefore, the present study evaluated the protective effect of IPostC on the myocardium by inhibiting TLR2, and also assessed the involvement of microRNA (miR)-499. Rat hearts were subjected to 30 min of ischemia and 2 h of reperfusion. The IPostC was 3 cycles of 30 sec of reperfusion and 30 sec of re-occlusion prior to reperfusion. In total, 90 rats were randomly divided into six groups (n=15 per group): Sham; I/R; IPostC; miR-499 negative control adeno-associated virus (AAV) vectors + IPostC; miR-499 inhibitor AAV vectors + IPostC; and miR-499 mimic AAV vectors + IPostC. It was identified that IPostC significantly decreased the I/R-induced cardiomyocyte apoptotic index (29.4±2.03% in IPostC vs. 42.64±2.27% in I/R; P

Chronic gastritis (CG) is an inflammatory disease of the gastric mucosa. Shen-ling-bai-zhu san (SLBZS), a traditional Chinese medicine formula, is widely used for treating CG. Nevertheless, its effects are currently unclear.To determine the clinical evidence and potential mechanisms of SLBZS for the treatment of CG.We systematically searched 3 English (PubMed, Embase, Medline) and 4 Chinese databases (Cochrane Library Central Register of Controlled Trials, China National Knowledge Infrastructure database, Wanfang Data Knowledge Service Platform, and the VIP information resource integration service platform) without language or publication bias restriction. Qualified studies were selected according to pre-set inclusion and exclusion criteria. RevMan 5.3 software was used for meta-analysis and literature quality assessment, Stata 14.0 software was used for sensitivity analysis, GRADE profiler 3.6 was used to evaluate the quality of evidence. And then, network pharmacology analysis was applied to primary research the mechanisms of action of SLBZS on CG.Fourteen studies were finally included, covering 1335 participants. Meta-analysis indicated that: (1) SLBZS was superior to conventional therapies [risk ratio (RR): 1.29, 95% confidence interval (CI): 1.21 to 1.37,SLBZS might be useful in treating CG, but long-term effects and specific clinical mechanisms of it maintain unclear. More samples and high-quality clinical experiments should be assessed and verified in the next step.

The practical application of room-temperature Na-S batteries is hindered by the low sulfur utilization, inadequate rate capability and poor cycling performance. To circumvent these issues, here, we propose an electrocatalyst composite material comprising of N-doped nanocarbon and Fe3N. The multilayered porous network of the carbon accommodates large amounts of sulfur, decreases the detrimental effect of volume expansion, and stabilizes the electrodes structure during cycling. Experimental and theoretical results testify the Fe3N affinity to sodium polysulfides via Na-N and Fe-S bonds, leading to strong adsorption and fast dissociation of sodium polysulfides. With a sulfur content of 85 wt.%, the positive electrode tested at room-temperature in non-aqueous Na metal coin cell configuration delivers a reversible capacity of about 1165 mA h g−1 at 167.5 mA g−1, satisfactory rate capability and stable capacity of about 696 mA h g−1 for 2800 cycles at 8375 mA g−1., Room-temperature sodium-sulfur batteries are promising electrochemical energy storage systems. Here, the authors proposed a Fe3N/carbon composite to regulate the polysulfides chemistry and improve the performances of sodium-sulfur cells.

Understanding the relation between land-use types and baseflow mean response time (BMRT) is important to explore the response mechanism of baseflow processes in watersheds. BMRT was determined using an instantaneous unit hydrograph. The instantaneous unit hydrograph parameters were estimated by autocorrelation functions. The relative importance of land-use types in determining BMRT dynamics was assessed by hydrological model and partial least-squares regression. Our study suggests greater effects of urban area on BMRT than the effects of forest and agricultural land. This may be because the urban interception impervious area may impede baseflow generation over a short timescale. The effects of agricultural land are greater than those of forest in areas with steeper hillslopes, but lower than those of the forest in areas with more plains, reflecting the varied ability of forest and agricultural lands with different topography to hinder overland flow. Variations of BMRT are strongly linked to land use in the watershed. Overall, our study provides insight into the BMRT and dominant factors of land-use types in watersheds, planning of sustainable water resource use, and ecological protection in watersheds.

Single-phase metals can be strengthened via cold work, grain refinement, or solid solution hardening. But the yield strength elevation normally comes at the expense of ductility, i.e., a conspicuous decrease of the uniform elongation in uniaxial tension. This strength-ductility trade-off is often a result of inadequate strain hardening rate that can no longer keep up with the elevated flow stress to prevent plastic instability. Here we alleviate this dilemma by designing oxygen interstitial solution hardening in body-centered-cubic niobium: the strain hardening rate is exceptionally high, such that most of the uniform tensile ductility of Nb can be retained despite of quadrupled yield strength. The oxygen solutes impose random force field on moving dislocation line, promoting the formation of cross-kinks that dynamically accumulate vacancy-oxygen complexes. These obstacles enhance the trapping/multiplication of screw dislocations as well as cross-slip, all promoting strain hardening and strain de-localization. This approach utilizes only a low concentration of interstitial solutes to achieve effective strengthening and strain hardening simultaneously, and is an inexpensive and scalable route amenable to the processing of bulk samples.

Body-centred-cubic metallic materials, such as niobium (Nb) and other refractory metals, are prone to embrittlement due to low levels of oxygen solutes. The mechanisms responsible for the oxygen-induced rampant hardening and damage are unclear. Here we illustrate that screw dislocations moving through a random repulsive force field imposed by impurity oxygen interstitials readily form cross-kinks and emit excess vacancies in Nb. The vacancies bind strongly with oxygen and screw dislocation in a three-body fashion, rendering dislocation motion difficult and hence pronounced dislocation storage and hardening. While self-interstitials anneal out fast during plastic flow, the vacancy-oxygen complexes are stable against passing dislocations. The debris in fact amplify the random force field, facilitating the generation of even more defects in a self-reinforcing loop. This leads to unusually high strain hardening rates and fast breeding of nano-cavities that underlie damage and failure.

Background For detecting mild cognitive impairment (MCI), brief cognitive screening tools are increasingly required for the advantage of time saving and no need for special equipment or trained raters. We aimed to develop a modified Chinese version of Mini‐Addenbrooke's Cognitive Examination (C‐MACE) and further evaluate its validation in detecting MCI. Methods A total of 716 individuals aged from 50 to 90 years old were recruited, including 431 cognitively normal controls (NC) and 285 individuals with MCI. The effect size of Cramer's V was used to explore which items in the Chinese version of Addenbrooke's Cognitive Examination‐III (ACE‐III‐CV) best associated with MCI and to form the C‐MACE. Receiver operating characteristic (ROC) analyses were carried out to explore the ability of C‐MACE, ACE‐III‐CV, Chinese version of Montreal Cognitive Assessment‐Basic (MoCA‐BC), and Mini‐Mental State Examination (MMSE) in discriminating MCI from NC. Results Five items with greatest effect sizes of Cramer's V were selected from ACE‐III‐CV to form the C‐MACE: Memory Immediate Recall, Memory Delayed Recall, Memory Recognition, Verbal Fluency Animal and Language Naming. With a total score of 38, the C‐MACE had a satisfactory classification accuracy in detecting MCI (area under the ROC curve, AUC = 0.892), superior to MMSE (AUC = 0.782) and comparable to ACE‐III‐CV (AUC = 0.901) and MoCA‐BC (AUC = 0.916). In the subgroup of Age > 70 years, Education ≤ 12 years, the C‐MACE got a highest classification accuracy (AUC = 0.958) for detecting MCI. Conclusion In the Chinese‐speaking population, C‐MACE derived from ACE‐III‐CV may identify MCI with a good classification accuracy, especially in aged people with low education., Five items from ACE‐III‐CV were selected to form C‐MACE, including: Immediate Recall, Delayed Recall, Recognition, Verbal Fluency and Naming. This C‐MACE had a satisfactory classification accuracy in detecting MCI than MMSE and comparable to the ACE‐III‐CV and Chinese version of MoCA‐Basic.

PurposeWe aimed to develop a prognostic immunohistochemistry (IHC) signature for patients with head and neck mucosal melanoma (MMHN).MethodsIn total, 190 patients with nonmetastatic MMHN with complete clinical and pathological data before treatment were included in our retrospective study.ResultsWe extracted five IHC markers associated with overall survival (OS) and then constructed a signature in the training set (n=116) with the least absolute shrinkage and selection operator (LASSO) regression model. The validation set (n=74) was further built to confirm the prognostic significance of this classifier. We then divided patients into high- and low-risk groups according to the IHC score. In the training set, the 5-year OS rate was 22.0% (95% confidence interval [CI]: 11.2%- 43.2%) for the high-risk group and 54.1% (95% CI: 41.8%-69.9%) for the low-risk group (PConclusionsA nomogram was generated and confirmed to be of clinical value. Our IHC classifier integrating five IHC markers could help clinicians make decisions and determine optimal treatments for patients with MMHN.

Objectives: The rarity of mucosal melanoma of the head and neck (MMHN) and the lack of prospective clinical trials has resulted in the limited knowledge of its clinical features and prognosis. We aimed to understand the clinical characteristics and developed a nomogram to better predict the prognosis of patients with MMHN.Methods: Based on a total of 300 patients with nonmetastatic MMHN, multivariable Cox regression was performed to analyze independent prognostic factors. The overall survival (OS), disease-free survival (DFS), distant metastasis-free survival (DMFS), and locoregional relapse-free survival (LRRFS) of MMHN patients could be monitored using the nomogram. To facilitate clinical application, an online dynamic nomogram was established.Results: Multivariate analysis identified primary tumor site, T stage and N stage as independent risk factors for survival. This factor-based nomogram had prognostic value for OS, DFS, DMFS, and LRRFS. Receiver operating characteristic analysis indicated the high diagnostic accuracy of the nomogram (AUC > 0.7). Kaplan–Meier survival curves indicated that the risk score of the nomogram effectively stratified MMHN patients with poor survival into a high-risk group (all PConclusions: The nomogram is conducive to stratifying MMHN patients into clinically meaningful taxonomies and subsequently providing individualized treatment.

The resurgence of the Molten-Salt Nuclear Reactors (MSR) creates interesting problems in molten-salt chemistry. As MSRs operate, the composition and physical properties of salts change because of fission and corrosion. Since Cr is the principal corrosion product and NaCl is a common constituent, we studied the atomic structure of molten NaCl-CrCl3. We found networks of CrCl3− 6 octahedra and an intermediate-range order with nonmonotonic temperature behavior in a remarkable agreement between measurements and ab initio simulations. Even though the corrosion results in minute quantities of dissolved Cr, the speciation of Cr could lead to changes in molten-salt properties in nuclear and solar salts. In particular, we found a much lower than expected melting temperature and a broad metastable liquid-solid coexistence phase. The availability of Cr isotopes with very different neutron-scattering properties makes Cr an ideal model multi-valent ion for experimental validation of new atomistic models such as neural network interatomic potentials.

BACKGROUND: Myocardial inflammation mediated by toll-like receptor 4 (TLR4) plays an active role in myocardial ischemia/reperfusion (I/R) injury. Studies show that heat shock protein 90 (HSP90) is involved in ischemic postconditioning (IPostC) cardioprotection. This study investigates the roles of TLR4 and HSP90 in IPostC. METHODS: Rats were subjected to 30 min ischemia, then 2 h reperfusion. IPostC was applied by three cycles of 30 s reperfusion, then 30 s reocclusion at reperfusion onset. Sixty rats were randomly divided into four groups: sham, I/R, IPostC, and geldanamycin (GA, HSP90 inhibitor, 1 mg/kg) plus IPostC (IPostC + GA). RESULTS: IPostC significantly reduced I/R-induced infarct size (40.2±2.1% versus 28.4±2.4%; P

The relationship between the shear modulus and the flexibility volume has been examined using molecular dynamics simulations in fifteen cubic metallic elements over a range of temperatures. We have observed a universal correlation, and identified the applicability range in which this correlation is quantitatively consistent with the prediction based on the Debye model. Deviation is observed for high modulus metals, and its origin is discussed in terms of the Debye assumptions regarding the vibrational mean squared displacement and the phonon density of states.

The complement system plays a vital role in myocardial ischemia/reperfusion (I/R) injury. microRNA (miR)-499 is involved in the cardioprotection of ischemic postconditioning (IPostC). The present study aimed to study the role of the complement system and miR-499 in IPostC. Rat hearts were subjected to coronary ligation for 30 min, followed by reperfusion for 2 h. IPostC was introduced at the onset of reperfusion with three cycles of reperfusion for 30 sec and coronary artery occlusion for 30 sec. To study the role of miR-499 in IPostC, adeno-associated virus (AAV) vectors of miR-499-5p (AAV-miR-499-5p) and miR-499-5p-sponge (AAV-miR-499-5p-sponge) were transfected via tail vein injection, followed by IPostC protocols. Cardiac injury as well as the status of local and systemic complement activation and inflammation were assessed. IPostC significantly attenuated I/R-induced rat cardiomyocyte apoptosis and the myocardial infarct size. These beneficial effects were accompanied by decreased local and circulating complement component (C)3a and C5a levels, decreased inflammatory marker expression, decreased NF-κB signaling and increased cardiac miR-499 expression. AAV-miR-499-5p prevented local and systemic complement activation and inflammation as well as enhanced the cardioprotection of IPostC, whereas AAV-miR-499-5p-sponge produced the opposite effects. In summary, IPostC protected the rat myocardium against I/R injury, by inhibiting local and systemic complement activation; inflammation; NF-κB signaling; and upregulation of miR-499. As such, miR-499 may have a critical role in IPostC-mediated cardioprotection against I/R injury.

The finite-temperature mechanical strength of nanoscale pristine metals at laboratory strain rates may be controlled by surface dislocation nucleation, which was hypothesized to be only weakly dependent on the sample size. Previous studies on surface dislocation nucleation investigated factors such as surface steps, oxidation layers and surface diffusion, while the role of surface stresses and sample size remains unclear. Here we perform systematic atomistic calculations on the activation free energy barriers of surface dislocation nucleation in sub-50 nm nanowires. The results demonstrate that surface stresses significantly influence the activation processes of surface dislocation nucleation. This renders the strength strongly dependent on sample size; whether it is “smaller is stronger” or “smaller is weaker” depends on the combined effects of surface stress and applied axial stress, which can be universally explained in terms of the local maximum resolved shear stress. A linear relation between the activation entropy and activation enthalpy (Meyer-Neldel compensation rule) was found to work well across a range of stresses and sample sizes.

The metastatic rate of nasopharyngeal carcinoma (NPC) is the highest among head and neck tumours. Additionally, distant metastasis is the main cause of therapy failure and mortality in NPC. Thus, novel biomarkers are needed for designing new therapeutic strategies to improve the prognosis of this disease. In this study, qRT-PCR and western blotting revealed that the expression of the WD repeat domain phosphoinositide interacting 1 (WIPI-1) was markedly decreased in NPC cells and tissues. Furthermore, low WIPI-1 expression closely correlated with poor prognosis in NPC patients. In vitro functional experiments revealed that overexpression or knockdown of WIPI-1 repressed or facilitated the migration, colony formation, and proliferation of NPC cells. Consistent with the in vitro studies, WIPI-1 significantly inhibited tumour growth, invasion and metastasis in popliteal lymph node metastasis, lung metastasis, and xenograft mouse models in vivo. Mechanistically, WIPI-1 directly interacted with tripartite motif containing 21 (TRIM21) and enhanced starvation-induced autophagy by interacting with TRIM21 in NPC cells. Moreover, MYC gene expression was markedly increased in the WIPI-1 knockdown group, as demonstrated by RNA-seq analysis and qRT-PCR validation. Altogether, WIPI-1 acts as a tumour suppressor gene in NPC that inhibits tumour growth and metastasis. Targeting WIPI-1 may be a novel treatment approach for NPC.

Summary Molten salts are a promising class of ionic liquids for clean energy applications, such as nuclear and solar energy. However, efficient and accurate evaluation of salt properties from a fundamental, microscopic perspective remains a challenge. Here, we apply artificial neural networks to atomistic modeling of molten NaCl to accurately reproduce the properties from ab initio quantum mechanical calculations based on density functional theory (DFT). The obtained neural network interatomic potential (NNIP) effectively captures the effects of both long-range and short-range interactions, which are crucial for modeling ionic liquids. Extensive validations suggest that the NNIP is capable of predicting the structural, thermophysical, and transport properties of molten NaCl as well as properties of crystalline NaCl, demonstrating near-DFT accuracy and 103× higher efficiency in atomistic simulations. This application of NNIP suggests a paradigm shift from empirical/semiempirical/ab initio approaches to an efficient and accurate machine learning scheme in molten salt modeling.