151 research outputs found

    Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures

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    Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the successful synthesis of novel insulating lithium polyhydrides when above 130 GPa. However, the results are in sharp contrast to previous theoretical prediction by PBE functional that around this pressure range all lithium polyhydrides (LiHn (n = 2-8)) should be metallic. In order to address this discrepancy, we perform unbiased structure search with first principles calculation by including the van der Waals interaction that was ignored in previous prediction to predict the high pressure stable structures of LiHn (n = 2-11, 13) up to 200 GPa. We reproduce the previously predicted structures, and further find novel compositions that adopt more stable structures. The van der Waals functional (vdW-DF) significantly alters the relative stability of lithium polyhydrides, and predicts that the stable stoichiometries for the ground-state should be LiH2 and LiH9 at 130-170 GPa, and LiH2, LiH8 and LiH10 at 180-200 GPa. Accurate electronic structure calculation with GW approximation indicates that LiH, LiH2, LiH7, and LiH9 are insulative up to at least 208 GPa, and all other lithium polyhydrides are metallic. The calculated vibron frequencies of these insulating phases are also in accordance with the experimental infrared (IR) data. This reconciliation with the experimental observation suggests that LiH2, LiH7, and LiH9 are the possible candidates for lithium polyhydrides synthesized in that experiment. Our results reinstate the credibility of density functional theory in description H-rich compounds, and demonstrate the importance of considering van der Waals interaction in this class of materials.Comment: 34 pages, 15 figure

    High Level of CXCR4 in Triple-Negative Breast Cancer Specimens Associated with a Poor Clinical Outcome

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    Despite high sensitivity to chemotherapy, the prognosis for triple-negative breast cancer (TNBC) remains poor because of its high rate of metastasis and low sensitivity to endocrine therapy. CXCR4 expression has been reported in many subtypes of human breast cancers, but it remains unknown whether CXCR4 is expressed in TNBC and whether CXCR4 expression in TNBC could be a prognostic indicator. TNBCs tissues were formalin fixed, paraffin embedded and hematoxylin-eosin (H&E) stained. Immunohistochemical staining was utilized to determine the CXCR4 expression in those specimens. Statistical analyses were performed using SPSS16.0 software to reveal the correlation of CXCR4 expression in TNBC specimens and cancer recurrence and cancer-related death. Our results showed that there was a strong association between CXCR4 overexpression and both menopause and the histological cancer grade of TNBC patients (p values were separately 0.004 and 0.001). The 5-y disease-free survival (DFS) and the 5-y overall survival (OS) were 57.69% and 58.33% for the low-CXCR4 group versus 42.11% and 44.74% for the high-CXCR4 group, respectively (p=0.031 and 0.048). CXCR4 overexpression plays an important role in triple-negative breast cancers, and may be a predictor of poor prognosis

    Spatiotemporal Distribution of Eutrophication in Lake Tai as Affected by Wind

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    One common hypothesis is that wind can affect concentrations of nutrients (i.e., nitrogen and phosphorus) and chlorophyll-a (Chl-a) in shallow lakes. However, the tests of this hypothesis have yet to be conclusive in existing literature. The objective of this study was to use long-term data to examine how wind direction and wind speed affect the spatiotemporal variations of total nitrogen (TN), total phosphorus (TP) and Chl-a in Lake Tai, a typical shallow lake located in east China. The results indicated that the concentrations of nutrients and Chl-a tended to decrease from the northwest to the southeast of Lake Tai, with the highest concentrations in the two leeward bays (namely Meiliang Bay and Zhushan Bay) in the northwestern part of the lake. In addition to possible artificial reasons (e.g., wastewater discharge), the prevalent southeastward winds in warm seasons (i.e., spring and summer) and northwestward winds in cool seasons (i.e., fall and winter) might be the major natural factor for such a northwest-southeast decreasing spatial pattern. For the lake as a whole, the concentrations of TN, TP and Chl-a were highest for a wind speed between 2.1 and 3.2 m·s-1, which can be attributed to the idea that the wind-induced drifting and mixing effects might be dominant in the bays while the wind-induced drifting and resuspension effects could be more important in the other parts of the lake. Given that the water depth of the bays was relatively larger than that of the other parts, the drifting and mixing effects were likely dominant in the bays, as indicated by the negative relationships between the ratios of wind speed to lake depth, which can be a surrogate for the vertical distribution of wind-induced shear stress and the TN, TP and Chl-a concentration. Moreover, the decreasing temporal trend of wind speed in combination with the ongoing anthropogenic activities will likely increase the challenge for dealing with the eutrophication problem of Lake Tai. © 2017 by the authors

    An ultra-short baseline underwater positioning system with Kalman filtering

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    The ultra-short baseline underwater positioning is one of the most widely applied methods in underwater positioning and navigation due to its simplicity, efficiency, low cost, and accuracy. However, there exists environmental noise, which has negative impacts on the positioning accuracy during the ultra-short baseline (USBL) positioning process, which results in a large positioning error. The positioning result may lead to wrong decision-making in the latter processing. So, it is necessary to consider the error sources, and take effective measurements to minimize the negative impact of the noise. In our work, we propose a USBL positioning system with Kalman filtering to improve the positioning accuracy. In this system, we first explore a new kind of element array to accurately capture the acoustic signals from the object. We then organically combine the Kalman filters with the array elements to filter the acoustic signals, using the minimum mean-square error rule to obtain accurate acoustic signals. We got the high-precision phase difference information based on the non-equidistant quaternary original array and the phase difference acquisition mechanism. Finally, on account of the obtained accurate phase difference information and position calculation, we determined the coordinates of the underwater target. Comprehensive evaluation results demonstrate that our proposed USBL positioning method based on the Kalman filter algorithm can effectively enhance the positioning accurac

    Raman spectroscopy characterization of structural evolution in middle-rank coals

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    The second coalification jump which occurred during the middle-rank led to abrupt changes of many physical and chemical properties of coal, and the change of the aggregate structure may be the fundamental reason. In order to investigate the structural evolution characteristics of middle-rank coal and its relation with the second coalification jump in detail, the structure characteristics of six middle-rank coals (Ro,max=1.10%−1.63%) that across the second coalification jump were studied by Raman spectroscopy, and the structural parameters were calculated by fitting the first-order and second-order Raman spectrum using the fitting software. The results indicated that the evolution of Raman structural parameters with Ro,max is not linear, reflecting the complexity of the structural evolution of coal. According to the evolution characteristics of Raman structural parameters, the coalification during the stage of Ro,max=1.10%−1.63% can be divided into three stages. The turning points are located near Ro,max=1.30% and Ro,max=1.50%, respectively, which are exactly equivalent to the positions of the second and the third coalification jump discovered in previous research. It indicated that the Raman structural parameters can reflect the occurrence of the coalification jump, moreover, Raman spectroscopy is an effective method to study the coal structure. The first stage is Ro,max=1.10%−1.30%, the long-chain aliphatic structures cracked and the remained shorter-chain aliphatic hydrocarbons and aliphatic substituted structures on the aromatic rings will form new alicyclic structures, which caused the branched degree increases and hindered the alignment of aromatic systems in coal. The order degree of aromatic system is thus reached the least near Ro,max=1.30%, with the smallest WG, the largest FG/D, the smallest AD/AG, the increase of AS/A1, and the significant decrease of A(2G)R/A2. In the second stage of Ro,max=1.30%−1.50%, the aromatization of the alicyclic structures formed in the previous stage resulted in an increase in the content of aromatic C—H structure and the least of amorphous carbon structure. Besides, the degree of aromatization and aromatic structural both increased, which showed that A(GR+VL+VR)/AD, A(GR+VL+VR)/AG and FG/D decreased significantly, AD/AG increased, WG and d(G-D) increased quickly. The last stage is Ro,max=1.50%−1.63%, the condensation reaction occurred between the aromatic rings formed in the second stage, leading to the reduction of A(2G)R/A2. Meanwhile, the various bridging bonds between aromatic ring systems continued to break, resulting in the formation of some small-scale aromatic structures, as evidenced by a decrease in A(2G)R/A2, a small decrease in WG, and an increase in A(GR+VL+VR)/AD and A(GR+VL+VR)/AG. These results are the basis for deeply understanding the mechanism of coalification jump and coalification

    l-Tetrahydropalmatine, an Active Component of Corydalis yanhusuo W.T. Wang, Protects against Myocardial Ischaemia-Reperfusion Injury in Rats

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    l-Tetrahydropalmatine (l-THP) is an active ingredients of Corydalis yanhusuo W.T. Wang, which protects against acute global cerebral ischaemia-reperfusion injury. In this study, we show that l-THP is cardioprotective in myocardial ischaemia-reperfusion injury and examined the mechanism. Rats were treated with l-THP (0, 10, 20, 40 mg/kg b.w.) for 20 min before occlusion of the left anterior descending coronary artery and subjected to myocardial ischaemia-reperfusion (30 min/6 h). Compared with vehicle-treated animals, the infarct area/risk area (IA/RA) of l-THP (20, 40 mg/kg b.w.) treated rats was reduced, whilst l-THP (10 mg/kg b.w.) had no significant effect. Cardiac function was improved in l-THP-treated rats whilst plasma creatine kinase activity declined. Following treatment with l-THP (20 mg/kg b.w.), subunit of phosphatidylinositol 3-kinase p85, serine473 phosphorylation of Akt and serine1177 phosphorylation of endothelial NO synthase (eNOS) increased in myocardium, whilst expression of inducible NO synthase (iNOS) decreased. However, the expression of HIF-1α and VEGF were increased in I30 minR6 h, but decreased to normal level in I30 minR24 h, while treatment with l-THP (20 mg/kg b.w.) enhanced the levels of these two genes in I30 minR24 h. Production of NO in myocardium and plasma, activity of myeloperoxidase (MPO) in plasma and the expression of tumour necrosis factor-α (TNF-α) in myocardium were decreased by l-THP. TUNEL assay revealed that l-THP (20 mg/kg b.w.) reduced apoptosis in myocardium. Thus, we show that l-THP activates the PI3K/Akt/eNOS/NO pathway and increases expression of HIF-1α and VEGF, whilst depressing iNOS-derived NO production in myocardium. This effect may decrease the accumulation of inflammatory factors, including TNF-α and MPO, and lessen the extent of apoptosis, therefore contributing to the cardioprotective effects of l-THP in myocardial ischaemia-reperfusion injury