Topological Structure-Modulated Collagen Carbon as Two-in-One Energy Storage Configuration toward Ultrahigh Power and Energy Density

Efficient energy storage devices with suitable electrode materials,that integrate high power and high energy,are the crucial requisites of the renewable power source,which have unwrapped new possibilities in the sustainable development of energy and the environment.Herein,a facile collagen microstructure modulation strategy is proposed to construct a nitrogen/oxygen dual-doped hierarchically porous carbon fiber with ultrahigh specific surface area(2788 m^(2)g^(-1))and large pore volume(4.56 cm^(3)g^(-1))via local microfibrous breakage/disassembly of natural structured proteins.Combining operando spectroscopy and density functional theory unveil that the dual-heteroatom doping could effectively regulate the electronic structure of carbon atom framework with enhanced electric conductivity and electronegativity as well as decreased diffusion resistance in favor of rapid pseudocapacitive-dominated Li^(+)-storage(353 mAh g^(-1)at 10 A g^(-1)).Theoretical calculations reveal that the tailored micro-/mesoporous structures favor the rapid charge transfer and ion storage,synergistically realizing high capacity and superior rate performance for NPCF-H cathode(75.0 mAh g^(-1)at 30 A g^(-1)).The assembled device with NPCF-H as both anode and cathode achieves extremely high energy density(200 Wh kg^(-1))with maximum power density(42600 W kg^(-1))and ultralong lifespan(80%capacity retention over 10000 cycles).

Local Structure Analysis of Lead Zinc Niobate-Barium Titanate Ceramic by X-Ray Absorption Spectroscopy and Density Functional Calculation

The local structure of an alternative Pb（Zn1/3Nb2/3）O3-based perovskite ceramic is investigated. The 0.07BaTiO33-0.93Pb（Zn1/3Nb2/3）O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO33 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2＋ is found to replace Pb2＋ in AA-site with Zn2＋ occupying BB-site in Pb（Zn1/3Nb2/3）O3, while in the neighboring structure, Ti4＋4＋ replaces Nb5＋5＋ in BB-site with Pb2＋2＋ occupying AA-site. With the substitution of BaTiO33 in Pb（Zn1/3Nb2/3）O3, the bond length between Zn2＋ and Pb2＋ is longer than that of the typical perovskite phase of Pb（Zn1/3Nb2/3）O3. This indicates the key role of BaTiO33 in decreasing the steric hindrance of Pb2＋ lone pair, and the mutual interactions between Pb2＋ lone pair and Zn2＋ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO33 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.

Analysis of the Comprehensive Physical Field for a New Flywheel Energy Storage Motor/Generator on Ships

A novel flywheel energy storage （FES） motor/generator （M/G） was proposed for marine systems. The purpose was to improve the power quality of a marine power system （MPS） and strengthen the energy recycle. Two structures including the magnetic or non-magnetic inner-rotor were contrasted in the magnetostatic field by using finite element analysis （FEA）. By optimally designing the size parameters, the average speed of FEA results of was 17 200 r/m, and the current was controlled between 62 and 68 A in the transient field. The electrical machine electromagnetism design was further optimized by the FEA in the temperature field, to find the local overheating point under the normal operation condition and provide guidance for the cooling system. Finally, it can be concluded from the comprehensive physical field analysis that the novel redundant structure M/G can improve the efficiency of the M/G and maintain the stability of the MPS.

Hydrogen storage of Mgi-xMxH2 （M--Ti, V, studied using first-principles calculations re）

In this work, the hydrogen storage properties of the Mg-based hydrides, i.e., Mgl-xMxH2 （M=Ti, V, Fe, 0≤ x ≤ 0.1）, are studied using the Korringa-Kohn-Rostoker （KKR） calculation with the coherent potential approximation （CPA） . In particular, the nature and concentrations of the alloying elements and their effects are studied. Moreover, the material＇s stability and hydrogen storage thermodynamic properties are discussed. In particular, we find that the stability and the temperature of desorption decrease without significantly affecting the storage capacities.

Structural and Electronic Properties of Li2Mg（NH）2 for Hydrogen Storage： First-principles Study

The structural and electronic properties of Li2Mg（NH）2 for hydrogen storage have been studied by first-principles calculation. The optimal unit cell parameters and the distance of N-H are determined, which are in good agreement with the experimental data. The bulk modules and the energies of zero pressure are obtained by using Murnaghan equation of states. The results show that the α-Li2Mg（NH）2 is a ground state configuration. The overlap population analysis shows that the N-Li/Mg ionic characteristics and N-H interaction of αphase are weaker than those of βphase. The valence band is dominated by the presence of N s and p states, hybridized with the H s state.

Study on Fine Structure of Gas Atomized LaNi_5-based Alloys

The fine structure of hydrogen storage alloy powders MiNi4.3-xCoxMr0.4AI0.3(x=0.75, 0.45, 0.10; Ml: La-rich misch metal) prepared by rapidly solidifying gas atomization was investigated using a Rietveld analysis method. Two sets of CaCu5-type crystal constants were observed in the studied alloys and one set was larger than the other. With decreasing powder radius the solidification rate of powder increased, and so did the percentage of a particle part with larger crystal constants. The reason why there were two sets of crystal constants might be the difference of solidification rate between the outside and inside of a particle.

Optimal design considering structural efficiency of compressed natural gas fuel storage vessels for automobiles

The shape and thickness of the dome were investigated with the aim of optimizing the type II CNG storage vessels by using a finite element analysis technique. The thickness of the liners and reinforcing materials was optimized based on the requirement of the cylinder and dome parts. In addition, the shape of the dome, which is most suitable for type lI CNG storage vessels, was proposed by a process of review and analysis of various existing shapes, and the minimum thickness was established in this sequence： metal liners, composite materials and dome parts. Therefore, the new proposed shape products give a mass reduction of 4.8 kg（5.1%）

Conformations and Structures of Ethoxycarbonyl Isothiocyanate Revealed by Rotational Spectroscopy

The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy.Two sets of rotational spectra belonging to conformers TCC(with the backbone of C-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.

A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum

A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.

Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn(dafo)_2(H2O)_2](NO_3)_2

A novel one-dimensional chain complex [Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o-phthalic acid. Its structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic system, P-1 space group. The crystallo- graphic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z=1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm-1, R1=0.0521, wR2 =0.1096. The analysis of the crystal structure indicates that the compound has a one-dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT-B3LYP/LANL2DZ in Gaussian-98w also.

Hydraulic calculation and dynamic analysis of columnar reversing gate

According to the hydraulic calculation principles of the orifice outflow, the discharge capacity of the columnar reversing gate under the partial opening condition was calculated and checked. Using ANSYS, a large finite element analysis software, the discharge process was simulated. The distribution rule of the velocities in the gate chamber and downstream channel was obtained. An FEM model of the columnar reversing gate was built, and the natural vibration properties of the gate were analyzed. Based on the Westergaard added mass method, the added mass caused by the fluid-structure coupling motion was taken into account, and the effects of the coupling interaction were discussed. The results show that the size of the small gates meets the demand for discharge capacity, the current in the gate chamber is quite turbulent, the trunnion and arms are obviously impacted by flow, and the effects of water on vibration characteristics are remarkable. The study provides a reference for the design and calculation of gates of the same type.

Experimental and computational investigations of LaNi(5-x)Alx (x = 0,0.25, 0.5, 0.75 and 1.0) tritium-storage alloys

Although already scientists in recent years have reported some experimental and theoretical results of LaNi-Al series of tritium-storage alloys, several key aspects remain the subject of considerable debate. In an effort to interpret some of these unknowns, we have performed experimental and theoretical investigations for LaNi（5-x）Alx（x = 0, 0.25, 0.5, 0.75 and 1.0） tritium-storage alloys. Firstly, the XRD characterization indicates that the unit cell volumes of LaNi（5-x）Alx increase with Al content in alloys. Secondly, the PCisotherm measurement of LaNi（5-x）Alxalloys shows that their hydrogen absorption/desorption plateau pressures reduce with the increase of Al content while their plateau widths narrow simultaneously. The deuterium absorption/desorption plateaus have a similar trend to hydrogen＇s except for their plateaus being higher than hydrogen＇s. To explain the above experimental findings, a series of calculations based on density functional theory（DFT） and frozen phonon approach have been performed. The results manifest that：（1） the partial substitutions of Al for Ni reduce the hydrogen formation energies of LaNi（5-x）AlxH and the number of available interstitial sites, and therefore lead to the absorption/desorption plateau pressures being reduced and the plateau widths being narrowed down at the same experimental temperatures;（2） the covalent interaction between H and Ni is an important factor for estimating the stability of LaNi（5-x）Alx-H system;（3） since the calculated enthalpy change H is generally more accurate than the calculated entropy change S with respect to the corresponding experimental value for each LaNi（5-x）AlxH（or D）, the curves of H vs. hydrogen storage capacity instead of Van＇t Hoff relation, can be used to predict the experimental plateau pressures of LaNi（5-x）Alx-H（D or T） at a given temperature;（4） the hydrogen isotope effect of LaNi（5-x）Alx-H（D or T） system can be quantitatively described as a linearity relation between ⊿ZPE ＋ ⊿H^（vib） and 1/√mQ（Q = H, D, T）. From the good agreement between the predicted and experimental ln（PH/P0） and ln（PD/P0）, it is deduced that predicting ln（PT/P0） of LaNi（5-x）Alx T is feasible. The procedure of pre-computing and comparing curves of H vs. hydrogen storage capacity proposed in this paper provided an attractive tool to increase the efficiency of experimental alloying design of hydrogen（deuterium or tritium） storage materials.

Advanced Sheet Pile Curtain Design: Case Study of Cotonou East Corniche

This paper delves into the critical aspects of sheet pile walls in civil engineering, highlighting their versatility in soil protection, retention, and waterproofing, all while emphasizing sustainability and efficient construction practices. The paper explores two fundamental approaches to sheet pile design: limit equilibrium methods and numerical techniques, with a particular focus on finite element analysis. Utilizing the robust PLAXIS 2016 calculation code based on the finite element method and employing a simplified elastoplastic model (Mohr-Coulomb), this study meticulously models the interaction between sheet pile walls and surrounding soil. The research offers valuable insights into settlement and deformation patterns that adjacent buildings may experience during various construction phases. The central objective of this paper is to present the study’s findings and recommend potential mitigation measures for settlement effects on nearby structures. By unraveling the intricate interplay between sheet pile wall construction and neighboring buildings, the paper equips engineers and practitioners to make informed decisions that ensure the safety and integrity of the built environment. In the context of the Cotonou East Corniche development, the study addresses the limitations of existing software, such as RIDO, in predicting settlements and deformations affecting nearby buildings due to the substantial load supported by sheet pile walls. This information gap necessitates a comprehensive study to assess potential impacts on adjacent structures and propose suitable mitigation measures. The research underscores the intricate dynamics between sheet pile wall construction and its influence on the local environment. It emphasizes the critical importance of proactive engineering and vigilant monitoring in managing and mitigating potential hazards to nearby buildings. To mitigate these risks, the paper recommends measures such as deep foundations, ground improvement techniques, and retrofitting. The findings presented in this study contribute significantly to the field of civil engineering and offer invaluable insights into the multifaceted dynamics of construction-induced settlement. The study underscores the importance of continuous evaluation and coordination between construction teams and building owners to effectively manage the impacts of sheet pile wall construction on adjacent structures.

Synthesis and structure of a praseodymium (Ⅲ) complex with carboxylate ligand：A thermal and spectroscopic study

One Pr（Ⅲ） lanthanide ion complex was initially synthesized and characterized by TGA-DSC in air atmosphere, as well as characterized by CHN elemental analysis, defining the stoichiometric ratio as Pr（DMBz）3. The gaseous products evolved during the thermal decomposition were also monitored in N2 atmosphere employing TGA/FT-IR system. A crystal structure is obtained by state-of-the-art powder X-rays diffraction methods measured in conventional laboratory equipment and refined by the Rietveld method, which defined it as a monoclinic system of the space group P21/C with a polymeric crystal structure, [Pr（DMBZ）3]n. FT-IR theoretical spectrum and time-dependent density functional theory（TD-DFT） were calculated from TGA-DSC and crystalline system data. The experimental and theoretical FT-IR spectra present a high correlation degree when the main stretching bands are compared, while the energy transfer（HOMO - LUMO） in their neighborhoods suggests the main contributions of the light-emitting states.

Valence electronic structure of tantalum carbide and nitride

The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent,metallic and ionic characters. For a quantitative analysis of the relative strength of these components,their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN,which coincides to that de-duced from the first-principles method.

不同储粮工况下柱承式立筒仓结构动力特性

柱承式立筒仓广泛应用于国家粮食储备,不同储粮工况对其结构动力特性影响显著。为揭示粮食散体对柱承式立筒仓动力特性的影响规律,结合某实际柱承式立筒仓设计制作了缩尺比例为1/25的有机玻璃筒仓模型,在空仓、半仓、3/4仓和满仓4种储粮状态下,进行了振动台模态试验、有限元数值分析和自振频率理论计算。结果表明:不同储粮工况对柱承式立筒仓试验模型的固有频率影响显著,随储粮状态变化,固有频率减小幅度较大,应在结构设计中加以考虑;空仓状态下阻尼比最小,满仓状态比空仓增大42.65%,仓内原有储粮越多,阻尼比增值越大,减震耗能效果越明显;有限元模型一阶固有频率与试验值平均误差为5.1%,所建有限元模型较为合理,为结构动力响应分析及结构设计提供一种合理的数值模拟方法;简化的三质点串联多自由度的弹性动力模型较为准确计算柱承式立筒仓在4种储粮工况下的固有频率,试验值与理论值平均误差为5.6%。研究结果可为柱承式立筒仓结构动力特性计算提供参考,为其抗震性能设计提供理论基础和试验依据。

阴离子密堆二次电池正极材料中离子宿住迁移与能量存蓄机制晶体化学新探索

在二次电池电极材料中,有一类性能优良的材料具有阴离子密堆或近密堆方式构筑的晶体结构。宿住阳离子在密堆留下的空隙空间中宿住、迁移,从而实现能量转换与存储。相关过程微观机理的研究由于涉及原子尺度的微观结构辨析和电子层面的分析,实验研究难度较大。因此,更多是通过晶体学理论分析与晶体场理论和量子力学第一性原理计算结合展开。已有的理论从过渡金属配位体晶体场分析展开,但宿住离子宿住迁移中电子相互作用关注相对不足。本文根据已有的实验事实,在精准描述最具代表性的阴离子(氧离子)面心立方紧密堆积(FCC)结构中空隙空间准确形态和微分几何方法准确解析空腔真实体积的基础上,结合空隙空腔独特形态,对经典晶体学中Pauling第一规则的分析方法作了拓展。根据新的理解,提出了宿住阳离子在空隙空腔宿住和徒迁拓扑形变新模式,及其可能拥有的电子形态学新特征,提出了空隙空腔中宿住阳离子体积与密堆阴离子半径间的新关系。为了进一步说明住宿离子电子形态特征,通过第一性原理计算获得了典型FCC结构LiMn_(2)O_(4)尖晶石中电子密度等势图,构造了锂离子宿住四面体空隙空腔的电子密度等势特征分布的三维形态,与晶体学分析中获得的电子形态新特征变化一致。通过夹在两个密排面间的{110}面族电子云密度分布分析,首次清晰地揭示了LiMn_(2)O_(4)中锂离子的“S”形徒迁途径,及其对附近锰离子配位多面体电子云密度分布的影响。依据宿住离子脱/嵌新特征,提出阴离子拓扑多面体晶体场对宿住阳离子电子云压缩发生拓扑变形实现能量转换储蓄的新思路,据此计算了典型紧密堆积构造的电极材料新的理论能量密度,并和传统方法计算的理论值进行了比较,二者十分接近,为从晶体学和量子力学理解二次电池能量储存提供了新视角。

下肢战伤康复轮足外骨骼设计与步态试验

针对脑部和脊柱战伤士兵的术后康复训练、战时转移、生活代步需求,设计了一种下肢战伤康复轮足外骨骼,通过共用结构和驱动系统进行不同的组装来实现不同工作模式,提高装备的集成度和减轻整体质量;建立轮足外骨骼单腿摆动期的二连杆模型并推导其动力学模型;利用动力学模型和轮足外骨骼的虚拟样机模型分别获得髋、膝关节的理论计算和虚拟仿真力矩;建立基于位置阻抗的轮足外骨骼主动康复训练控制策略,搭建轮足外骨骼实物样机,获得样机的关节运动轨迹与人机交互力。理论计算、虚拟仿真及摆动腿试验测试3种方法的关节力矩曲线走势基本一致,说明理论计算和虚拟仿真模型的正确性;基于步态试验所获得的数据表明其轨迹误差和交互力均较小,满足设计要求,验证了轮足外骨骼设计的合理性与可行性。

基于流固耦合的LNG储罐外罐地震响应分析

为研究流固耦合对LNG储罐外罐的地震响应问题,采用振动台试验和数值仿真相结合方法对不同地震波下不同液体高度的LNG储罐进行震动分析。试验结果表明:地震会改变罐体加速度和位移的分布情况,不同地震波和不同液体高度对位移和加速度的放大效应有着不同的影响,在El Centro波、Taft波和SHM2波作用下,流体振荡产生的减震作用和流体压力产生的附加惯性作用能够减小储罐中部的位移,但对加速度有所放大。利用时程分析法对5000m^(3)LNG储罐的位移和环向应力进行地震模拟分析,结果表明:储罐的环向应力呈现出中间大两头小的走势,在罐高的1/4h、1/2h和3/4h上出现极值;位移沿罐高度方向先增加后减少,峰值出现在1/4h、1/3h、1/2h和3/4h处。因此在LNG储罐抗震设计时,应考虑流固耦合效应对结构的影响,在1/4h、1/3h、1/2h和3/4h处的薄弱位置,宜采用增加壁厚、设置阻尼器和钢筋加密等措施增强结构的可靠性和安全性。

梁桁组合结构高铁斜拉桥的收缩徐变分析——以西十高铁汉江特大桥为例

梁桁组合结构高铁斜拉桥中,混凝土收缩徐变对桥面线性的平顺性及行车的舒适性有直接影响,是桥上能够铺设无砟轨道的关键因素。因此,为分析收缩徐变对梁桁组合结构受力和变形的影响,依托新建西安至十堰高铁汉江特大桥工程,采用CEB-FIP90徐变计算模型,通过建立有限元模型分析收缩徐变影响下主要构件的内力和变形,评价各主要受力构件刚度变化对徐变变形的贡献程度,研究改善收缩徐变变形措施。结果表明:(1)收缩徐变引起主梁跨中下挠、桥塔向跨中侧偏移,同时引起主梁和桥塔的压缩变形,5年完成的收缩徐变变形占前10年的70%以上,且主梁产生的收缩徐变贡献超过50%;(2)收缩徐变引起斜拉索索力松弛,运营30年的最大变化率在5%以内;(3)收缩徐变引起主梁应力及上下缘应力差变化,随着运营时间增加主梁跨中区域应力差增大明显,主要表现在下缘压应力储备降低;(4)随着桥塔刚度、主梁刚度、加劲钢桁刚度增大,收缩徐变引起的变形有所减小,而斜拉索刚度则产生相反的趋势。(5)延长铺轨时间、适当增加底板钢束面积、增加斜拉索索力以及在跨中加劲钢桁上弦灌注混凝土可有效降低主梁跨中徐变下挠。