摘要：热休克蛋白90(Hsp90)通过对几百种蛋白质底物(客户蛋白质)进行合理的折叠、成熟其构象并且激活,在肿瘤细胞的生长和繁殖中发挥重要作用.因此,Hsp90成为非常有吸引力、有前途的抗肿瘤药物靶点,并且超过20种抑制剂已经进入临床实验阶段.我们在这里设计并合成了一个小分子抑制剂:FS36.收集了Hsp90~N-FS36复合物晶体结构的X射线衍射实验数据.高分辨率X射线晶体结构表明,FS36在ATP结合位点上与Hsp90~N相互作用,并且FS36可能替代核苷酸与Hsp90~N结合.FS36和Hsp90~N的复合物晶体结构和相互作用为后期设计和优化新型抗肿瘤药物奠定基础.

摘要：The selective detection of harmful gases is of great significance to human health and air quality,triggering the need for special customizations of sensing material *** this study,we prepared a novel Sn S_(2)/black phosphorus(BP)two-dimensional(2D)-2D heterostructure via the in situ hydrothermal growth of Sn S_(2)nanosheets on exfoliated BP lamellae for NO_(2)sensing *** the Sn S_(2)/BP composite,the holes with high oxidizability in p-type BP could oxidize Sn^(2+)into Sn^(4+),thus inhibiting the formation of Lewis acidic S *** Sn^(2+)/Lewis acidity suppression of the composite was further confirmed by X-ray photoelectron spectroscopy and acidic double-layer capacitance analyses,and promoted the adsorption and detection of acidic NO_(2).Owing to its valence and Lewis acidity engineering,the Sn S_(2)/BP heterostructure sensor could detect trace levels of NO_(2)as low as 100 ppb(parts per billion)with high response,fast response/recovery,good stability,and selectivity at room *** high absorption energy of NO_(2)(à0.74 e V),as indicated by the density functional theory calculations,suggests that NO_(2)was chemically adsorbed on the Sn S_(2)/BP surface,which was also evidenced by the in situ Raman spectroscopy *** work opens up interesting opportunities for the rational design of highly efficient NO_(2)gas sensors through Lewis acidity modification and interface engineering.

摘要：通过设计B和N原子取代碳原子,可以实现对石墨烯性能的调制.结果显示,石墨烯的带隙被打开,狄拉克锥在费米能级上上下移动,类似于对其进行p型或n型掺杂.在费米能级处电子态存在,电荷从杂质转移到C原子上或者从碳原子转移到杂质上.静态介电函数ε_1(0)增大,在对应可见光及其以下的能量区域出现了新的吸收峰.由于B或N的掺杂,使得石墨烯中等离子体激发减少,导致了电子能量损失函数峰值的减少.只有一个明显的峰值与本征石墨烯最高峰的位置相同,但是峰值的高度显著增加.

摘要：The rheological properties including the complex modulus G＊ and the phase angle δof matrix and warm mix asphalt （WMA）binders were measured by using the dynamic shear rheometer （DSR ） test at the medium temperature ranging from 16 to 40 ℃,and the relationships between the fatigue factor G＊ sinδand the matrix binder property,WMA additive and test temperature were *** is found that G＊ decreases with the increasing temperature while δincreases inversely,and G＊ of the asphalt binder with high WMA additive dosage is large,and δis small.G＊sinδexponentially decreases with the increasing temperature and linearly increases with the increase in additive dosage,and the amplitudes of variation are large at low temperatures and high additive *** effect of WMA additive on the rheological property is more remarkable for the matrix asphalt binder with low G＊.Besides,aging has a great effect on the property of matrix asphalt binder,and a slight effect on the interaction between asphalt and *** high additive dosage can increase the fatigue cracking potential of the asphalt binder.

摘要：The performance of the classical clustering algorithm is not always satisfied with the high-dimensional datasets, which make clustering method limited in many application. To solve this problem, clustering method with Projection Pursuit dimension reduction based on Immune Clonal Selection Algorithm (ICSA-PP) is proposed in this paper. Projection pursuit strategy can maintain consistent Euclidean distances between points in the low-dimensional embeddings where the ICSA is used to search optimizing projection direction. The proposed algorithm can converge quickly with less iteration to reduce dimension of some high-dimensional datasets, and in which space, K-mean clustering algorithm is used to partition the reduced data. The experiment results on UCI data show that the presented method can search quicker to optimize projection direction than Genetic Algorithm (GA) and it has better clustering results compared with traditional linear dimension reduction method for Principle Component Analysis (PCA).

摘要：The complexity of a rock masses structure can lead to high uncertainties and risk during underground engineering *** tests on fractured rock-like materials containing a tunnel were conducted,and twodimensional particle flow models were *** principal stress and principal strain distributions surrounding the four-arc-shaped and inverted U-shaped tunnels were investigated,*** results indicated that the dip angle combination of preexisting fractures directly affects the principal stress,principal strain distribution and the failure characteristics around the *** larger the absolute value of the preexisting fracture inclination angle,the higher the crushing degree of compression splitting near the hance and the larger the V-shaped failure *** a decrease in the absolute value of the preexisting fracture inclination angle,the compressive stress concentration of the sidewall with preexisting fractures gradually *** types of cracks initiated around the four-arc-shaped tunnel and the inverted U-shape tunnel are *** the fractures are almost vertical,they have a significant influence on the stress of the sidewall force of the four-arc-shaped *** the fractures are almost horizontal,they have a significant influence on the stress of the sidewall of the inverted U-shaped *** findings provide a theoretical support for the local strengthening design of the tunnel supporting structure.

摘要：n型硅(n-Si)表面在水溶液中容易被氧化和钝化,导致其在光电化学(PEC)分解水的析氧反应(OER)动力学缓慢。本工作通过欠电位沉积成功地在p^(+)n-Si基底上电沉积了三金属Ni_(0.9)Fe_(0.05)Co_(0.05)保护层。制备的Ni_(0.9)Fe_(0.05)Co_(0.05)/p^(+)n-Si光阳极具有优异的稳定性和PEC水氧化活性,具有相对低的OER起始电位(相对于可逆氢电极电势(RHE)仅为0.938 V),并且在1.23 V ***电位时具有较高的光电流密度(33.1 m A·cm^(-2)),显著优于Ni/p^(+)n-Si光阳极。工作证明了Fe在Ni层的掺杂会在Ni_(0.9)Fe_(0.05)Co_(0.05)/p^(+)n-Si界面处产生较大的能带弯曲,促进界面电荷分离。此外,Co的加入会产生丰富的Ni^(3+)和氧空位(Ov),作为活性位点可以加速OER动力学过程,协同促进PEC过程中的水氧化的活性。令人鼓舞的是,通过将Ni_(0.9)Fe_(0.05)Co_(0.05)/p^(+)n-Si光阳极连接到廉价的硅太阳能电池上,所制备的集成光伏/PEC(PV/PEC)器件实现了无偏压下高达12.0%的太阳制氢能量转换效率。这项工作提供了一种简单的方法来设计高效、稳定的n-Si基光阳极,并对其构效关系有了深刻的理解;这种方法制备的材料在集成低成本PV/PEC器件用于无辅助太阳能驱动水分解方面具有巨大的潜力。

摘要：The poor oxygen evolution reaction(OER)activity of two-dimensional(2 D)transition metal carbides(MXenes)is a major obstacle to their application in highperformance water splitting and fuel cells due to the high energy barriers for the absorption of ***,we demonstrate that the lattice oxygen of M_(n)X_(n-1)O_(2)MXenes can be activated by 0 D graphene quantum dots(GQDs),thereby activating the OER via the lattice-oxygen oxidation mechanism(LOM)instead of the conventional adsorbate evolving *** pH-dependent OER activity of M_(n)X_(n-1)O_(2)@GQDs and ^(18)O isotope-labelling experiments with time-of-flight secondary-ion mass spectrometry(TOF-SIMS)provide the direct evidence of ***,the activated lattice oxygen amount can be controlled by the *** as-prepared 0 D/2 D Ti_(3)C_(2)O_(2)@GQDs heterostructure delivers a highly reduced overpotential of 390 mV(bare Ti_(3)C_(2)O_(2):530 mV)at a benchmark current density of 10 mA cm^(-2).Through optimizing the thickness and the additional conductive substrate,the overpotential at 10 mA cm^(-2)decreases to 250 mV,while the Tafel slope is reduced to 39 mV dec^(-1);these values indicate the as-prepared heterostructure is superior to the state-of-the-art MXene-based OER *** work provides a new strategy to enhance the OER activity of M_(n)X_(n-1)O_(2)and extends the application of LOM from perovskite to MXenes.

摘要：通过将采热管群与充填采矿技术相结合可提取矿井中的地热能,有效缓解高地热带来的热害问题。本文以采热管群为研究对象,分析了充填体放热过程中传热流体的温度、速度和压力分布,讨论了雷诺数、管径、管间距和管排方式对采热管群性能的影响。结果表明:当雷诺数从100增加到5000时,换热量从2.24×10^(3)kJ增加到16.78×10^(3)kJ,综合评价因子从0.087增加到1.31。当管径从4 mm增加到6 mm时,换热量从15.07×10^(3)kJ增加到17.11×10^(3)kJ,综合评价因子从1.157增加到1.388。当管间距从130 mm增加到170 mm时,换热量从14.24×10^(3)kJ增加到16.25×10^(3)kJ,综合评价因子从1.013增加到1.263。此外,四路并联布置可以保证较高的换热量和较低的压降,从而获得较高的综合评价因子。该研究为充填体中采热管群的设计和优化提供了理论参考。

摘要：A novel metal/semiconductor photocatalyst,Cu nanoparticles(NPs)modified TiO2 hollow spheres(Cu/TiO2),was designed for efficient photocatalytic overall water splitting(POWS)under both ultraviolet(UV)and visible(Vis)*** Cu/TiO2 photocatalyst possesses excellent POWS performance under Vis light at the highest level among the reported TiO2-based ***,the metal/semiconductor junction formed between Cu and TiO2 enables controlled water-oxidation product selectivity(H2O2 or O2)via different reaction pathways regulated by irradiation *** UV light,the electrons excited in TiO2 are captured by Cu NPs through the Cu/TiO2 Schottky interface for H2 production,with the photoholes in TiO2 producing H2O2 through a two-electron process;whilst under Vis light,Cu NPs act as plasmon to inject hot electrons to TiO2 for H2 production,while O2 is produced by hot holes on Cu NPs via a four-electron *** rational design of function-switchable metal/semiconductor junction may be helpful to understand the mechanisms for POWS with desired gas/liquid water-oxidation products.