CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)

The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.     

Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions

Iron oxides are widely found as ores in Earth's crust and are also important constituents of its interiors. Their polymorphism, composition changes, and electronic structures play essential roles in controlling the structure and geodynamic properties of the solid Earth. While all-natural occurring iron oxides are semiconductors or insulators at ambient pressure, they start to metalize under pressure. Here in this work, we review the electronic conductivity and metallization of iron oxides under high-pressure conditions found in Earth's lower mantle. We summarize that the metallization of iron oxides is generally controlled by the pressure-induced bandgap closure near the Fermi level. After metallization, they possess much higher electrical and thermal conductivity, which will facilitate the thermal convection, support a more stable and thicker D^{$\prime\prime$} layer, and formulate Earth's magnetic field, all of which will constrain the large-scale dynamos of the mantle and core.     

From differential equation solvers to accelerated first-order methods for convex optimization

Mathematical Programming - Convergence analysis of accelerated first-order methods for convex optimization problems are developed from the point of view of ordinary differential equation solvers. A...     

Vortex-induced vibration of a circular cylinder with nonlinear stiffness: prediction using forced vibration data

Nonlinear Dynamics - Vortex-induced vibration (VIV) systems with stiffness nonlinearity have received increasing attention because the stiffness nonlinearity can broaden the effective flow velocity...     

Sample preparation,instrumental analysis,and natural distribution of complex organic pollutants in the wastewater from unconventional gas production

Large amounts of flowback and produced water (FPW) have been generated from hydraulic fracturing process for the production of unconventional gas such as shale gas. Complex organic pollutants are abundantly present in FPW with revealed toxicity to aquatic organisms and these contaminants may transfer into surrounding aquatic environment. Characterization and determination of complicated organic pollutants in FPW remains a challenge due to its complex composition and high salinity matrix. This review article covers the progress of recent 5 years regarding the sample preparation and instrumental analysis methods and thus summarizes the advantages and disadvantages of these methods for critical analysis of organic contaminants in FPW samples. Furthermore, the natural distribution of detected organic compounds and their transformation were reviewed and discussed to enhance the understanding of spatial and temporal behaviors of these organic pollutants in natural environment, paving the way for future development of pollution control policies and strategies. Enlightened by the studies of FPW contamination in the US, the investigations of FPW contamination in China continued to grow due to rapidly growing production of shale gas in China and resulted pollution.     

L-Arginine based polyester amide/hyaluronic acid hybrid hydrogel with dual anti-inflammation and antioxidant functions for accelerated wound healing

Nowadays, there are still many challenges to skin regeneration. As a new type of skin substitute, hydrogel has emerging gradually with its excellent properties. However, it is still a challenge to combine with biological active agents to facilitate skin regeneration. Under the circumstance, we synthesized argininebased poly(ester amide)(Arg-PEA) and hyaluronic acid(HA-MA), and combined them into new hybrid hydrogels via photo-crosslinking. We found that the internal structure and physicochemical...     

基于自组装膜的光纤错位型氨气传感器

演示了一种基于单壁碳纳米管（SWCNTs）-聚合物自组装复合膜的光纤错位型氨气传感器。通过层层自组装技术在高Q谐振器上涂覆薄膜，薄膜上存在大量的游离羧基以及较大的比表面积，这提供了光与薄膜之间的强相互作用，以及对氨气的高吸附性和选择性。光谱随氨气浓度影响的有效折射率而变化。在(10～37) ×10?6的低浓度范围内，光谱变化与氨气浓度差之比即灵敏度为13.25 pm/10?6，检测极限为3.77 ×10?6并且具有良好的线性。这项工作研制为低浓度和高选择性氨气传感器提供了一种有效的方法。     

Analysis and optimisation of grooved parallel slider bearings with cavitation

Meccanica - This paper introduces an analytical approach to optimize the textured bearing with cavitation to improve the load support. For this purpose, a grooved parallel slider bearing is...     

喷流冷却复合陶瓷薄片激光器的热特性仿真分析及实验研究

为分析喷流冷却复合陶瓷薄片激光器的热特性,设计用于冷却复合陶瓷薄片的喷流冷却系统.利用湍流换热理论和计算流体动力学仿真方法建立喷流冷却复合陶瓷薄片激光器的流固耦合热仿真模型,定义评价其冷却能力和冷却均匀性的定量参数.根据该仿真模型得到喷流冷却系统的最优设计参数,并进行实验验证.使用163孔喷板,流量为0.2kg/s,入口温度为20℃,在1200 W泵浦时获得359 W激光输出功率,并测得复合陶瓷薄片上表面的最高温度为92℃.激光输出功率与复合陶瓷薄片上表面温度均与泵浦功率呈近似正线性关系,且温度的实验值与仿真值相符度较高.     

基于近似解析法的超导储能磁体设计

降低超导储能磁体的研制成本一直是控制超导磁储能系统(Superconducting Magnetic Energy Storage, SMES) 总成本的重要手段之一. 本文考虑在一定磁体结构参数范围内, 磁体产生的最大磁场值可以采用级数进行 表示, 磁体的电感值可以采用线性函数表示, 给出了超导储能磁体磁场能量的近似解析表达式, 提出了一种基于近 似解析法的超导储能磁体设计方法. 该方法以储能磁体的线材用量最小作为设计目标, 在给定超导线材参数和临界电流特性曲线, 以及磁体储能总量要求的情况下, 依据此方法可快速的得到成本最优时所对应的磁体结构参数.将近似解析法优化和采用传统的有限元软件 Ansys 仿真优化进行对比分析, 结果表明采用近似解析法进行磁体优化更加方便快捷, 节省了大量计算时间.