Magnesium-Based Clusters as Building Blocks of Electrolytes in Lithium-Ion Batteries

Superhalogens, owing to their large electron affinity (EA, exceeding those of any halogen atom), play an essential role in physical chemistry as well as new material design. They have applications in hydrogen storage and lithium-ion batteries. Owing to the unique geometries and electronic features of magnesium-based clusters, their potential to form a new class of lithium salts has been investigated here theoretically. The idea is assessed by conducting ab initio computations on Li⁺/Mg_nF_2n+1-2mO_m⁻ compounds (n=2, 3; m=0-3) and analyzing their performance as potential Li-ion battery electrolytes. The Mg₃F₇⁻ cluster, with large electron binding energy (EA of 7.93 eV), has been proven to serve as a building block for lithium salts. It is shown that, apart from high electronic stability, the new superhalogen-based electrolytes exhibit a set of desirable properties, including a large band gap, high electrolyte stability window, easy mobility of the Li⁺, and favorable insensitivity to water.     

悬链线竖向集中力作用下的构形分析和张力计算

目前,悬链线在竖向集中力和均布荷载共同作用下的构形分析和受力计算的理论仍不完善。针对这一问题,通过引入悬链线的几何约束方程、力平衡方程和超越方程,建立了竖向集中力与均布荷载共同作用下的非线性方程组。采用牛顿迭代法求解方程组,得到了悬链线的构形和受力情况。为了验证理论计算的正确性,进行了算例和试验验证。结果表明,算例的计算结果与文献结论保持一致,试验测得的构形和水平张力大小与理论计算的构形和水平张力大小吻合较好。本文的理论计算可以更加简单精确地计算出悬链线在竖向集中力和均布荷载共同作用下的构形和受力情况,为实际工程提供重要的理论指导。     

颗粒毛细效应影响因素的离散元分析

颗粒毛细效应是指将一根细管插入填充有颗粒物质的容器中并对管施加竖直振动时颗粒在管内上升并最终达到一个稳定的高度的现象, 该现象为颗粒物料的逆重力输运提供了一种潜在的技术途径. 为探究颗粒毛细效应的影响因素, 采用离散元方法, 模拟再现了颗粒毛细效应过程,展示了不同管径下颗粒竖直方向速度演变特性, 考察了不同容器宽度和振动条件下颗粒最终毛细上升高度随管径的演变规律. 结果表明, 在容器宽度与粒径比为40、管振幅与粒径比为14.33、管振动频率为12 Hz情况下, 管径与粒径比$D/d = 3.33$时, 管内颗粒堵塞严重, 使得颗粒上升缓慢,并造成颗粒柱中断; $D/d = 8.33$时, 起初毛细上升高度增加迅速, 随后毛细上升高度的增大逐渐减缓, 管内颗粒在管径方向几乎不存在速度梯度; $D/d =15$时, 随着颗粒毛细上升高度的增大, 管内颗粒柱分离为速度截然不同的两层, 上层颗粒在管径方向几乎不存在速度梯度, 而下层颗粒存在明显的速度梯度.研究还发现, 在毛细效应能够发生的管径范围内, 存在一个对应于颗粒最终毛细上升高度最大值的临界管径, 当管径小于临界管径时, 颗粒最终毛细上升高度随管径的增大而增大, 当管径大于临界管径时, 颗粒最终毛细上升高度随管径的增大而趋于减小; 增大容器宽度,临界管径有所增大; 增大振幅、适当提高频率能够有效促进临界管径的增大.      

基于激光雷达的垂直能见度反演算法及其误差评估

针对大气垂直方向上消光系数分布不均匀难以用传统方法直接测量垂直能见度的问题,提出了一种基于激光雷达探测垂直能见度的计算方法。根据大气辐射传输基本原理,借助于辐射传输方程,推导出了垂直能见度的计算公式;然后利用激光雷达原理方程和Klett算法反演出大气垂直方向上的消光系数分布,基于此提出了垂直能见度的迭代算法。最后,利用灰色模型GM(1,1)和批统计算法,对激光雷达反演得到的后向散射系数进行了评估,给出了误差置信区间为(0.760±0.339)×10^-4(srad·km)^-1。结果表明,该方法是一种特别有效的计算垂直能见度的方法,符合探测的基本需求,且误差小精度高。     

3d过渡金属掺杂M_2@Si_(20)(M=Sc-Zn)团簇的密度泛函理论研究

利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高.     

Shear-opposed mixed-convection flow and heat transfer in a narrow, vertical cavity

A combined experimental and theoretical study has been carried out to investigate mixed-convection heat transfer in a narrow, vertical cavity. The shear force is produced at the left side of a cavity by a belt moving upward that constitutes the sixth wall of the cavity. The left wall of the cavity was cooled and the opposite (right wall) was heated. Hence, the buoyancy force tries to bring the fluid down, and the shear force tends to induce upward fluid flow. The test cell was equipped with two heat exchangers and three thermocouple racks for measuring the temperature distributions at 12 different positions. The temperature field was scanned in the cavity for various flow and temperature boundary conditions. Three-and-two-dimensional laminar models were used to analyze the problem theoretically. The experimental measurements were found to be in good agreement with the numerical predictions.     

Transient free convection of non-Newtonian fluids along a wavy vertical plate including the magnetic field effect

A Prandtl transformation method is applied to study the transient free convection of non-Newtonian fluids along a wavy vertical plate in the presence of a magnetic field. A simple transformation is proposed to transform the governing equations into the boundary-layer equations and solved numerically by the cubic spline approximation. A simple coordinate transformation is employed to transform the complex wavy surface to a vertical flat plate for a constant wall temperature by the numerical method. The effects of the magnetic field parameter, the wavy geometry and the non-Newtonian nature of the fluids on the flow characteristics and heat transfer are discussed in detail.     

A variant of the low-Reynolds-number two-equation turbulence model applied to variable property mixed convection flows

Previous work has demonstrated that the low-Reynolds-number model of Launder and Sharma (1974) offers significant advantages over other two-equation turbulence models in the computation of highly non-universal buoyancy-influenced (or “mixed convection”) pipe flows. It is known, however, that the Launder and Sharma model does not possess high quantitative accuracy in regard to simpler forced convection flows. A variant of the low-Reynolds-number scheme is developed here by reference to data for constant property forced convection flows. The re-optimized model and the Launder and Sharma formulation are then examined against experimental measurements for mixed convection flows, including cases in which variable property effects are significant.     

西安地铁二号线沿线地裂缝未来位错量估算及工程分级

地裂缝在地铁设计使用期内的最大垂直位错量是西安地铁二号线穿越地裂缝结构设计的一个十分重要的参数。本文以历史水准监测资料为基础,分析了西安地铁二号线沿线各地裂缝在不同历史阶段的活动特征与活动原因,对各地裂缝的未来活动趋势进行了预测。然后通过基于不同时间段地裂缝活动速率的最大垂直位错量估算结果的对比分析,得出了地铁设计使用期内各条地裂缝与地铁交汇点处地裂缝的最大垂直位错量,并以此为依据,将西安地铁二号线沿线地裂缝分为Ⅰ、Ⅱ、Ⅲ和Ⅳ级等4个工程级别。