Atomic-scale simulations for lithium dendrite growth driven by strain gradient

Dendrite formation is a major obstacle, e.g., capacity loss and short circuit,to the next-generation high-energy-density lithium(Li)-metal batteries. The development of successful Li dendrite mitigation strategies is impeded by an insu?cient understanding in Li dendrite growth mechanisms. The Li-plating-induced internal stress in Li-metal and its e?ects on dendrite growth have been widely studied, but the underlying microcosmic mechanism is elusive. In the present study, the role of the plating-...     

基于萘普生-芳基金属配合物的抗癌及抗炎性能

以萘普生(NPX)为前体,分别与芳基钌(Ru)、锇(Os)及铱(Ir)二聚体反应制备了3个单核配合物[Ru(η⁶-p-cymene)(NPX-bpy) Cl]Cl (1),[Os (η⁶-p-cymene)(NPX-bpy) Cl]Cl (2)和[Ir(η⁵-Cp^*)·(NPX-bpy) Cl]Cl(3)。利用元素分析、电喷雾质谱和核磁共振波谱对3个配合物的组成和结构进行了表征,并研究了其细胞毒性。结果表明,3个配合物对几种肿瘤细胞株均无毒性(IC₅₀>100μmol/L),仅配合物1对NB-4细胞有中等程度的毒性(IC₅₀=45. 2μmol/L),且毒性大于配合物2和3,这可能与配合物1在细胞核内具有更高的富集量有关。此外,3个配合物均可有效抑制COX-2的表达,保留了萘普生的抗炎性质,实现了金属配合物抗癌及抗炎的多功能化应用。     

基于突变理论的液化评估方法

作为众多突变类型的一种形式,尖点突变模型由于其优良的性质而广泛应用于生物学和社会科学,近年来又有越来越多的学者用尖点突变模型来研究工程实际问题。本文基于地震液化的基本机理和突变理论的特点,以土体的抗液化能力和土体得到的地震能量为控制变量,以孔隙水压力发展为状态变量,建立了地震诱导的孔隙水压力发展模型。宏观震害调查结果和本文的计算结果对比表明,本文建议的方法方便、可靠,是一种理想的液化评估方法。     

考虑壁面接触效应的微流动数值模拟

使用level set和volume of fluid(VOF)方法对考虑壁面接触效应的不可压缩两相微流动进行数值模拟.对于level set方法,计算基于MAC网格,使用二阶投影算法求解二维Navier-Stokes(N-S)方程和level set函数方程;对于VOF方法,通过引入计算网格内的体积分数,将流场的参数转化为体积平均值,界面的形状由体积分数连续方程的解决定.给出一些计算实例,并和现有的实验结果进行比较.     

焊后热处理对聚变堆用奥氏体不锈钢MAG焊焊缝金属冲击韧性的影响

对聚变堆用316LN奥氏体不锈钢熔化极活性气体保护电弧焊(MAG焊)接接头进行不同温度的热处理,并在液氮温度下进行夏比冲击试验。利用光学显微镜、扫描电镜、EDS分析等研究了热处理温度对接头微观组织、断口形貌及析出物的影响。结果表明,873K热处理可以显著提高焊缝金属冲击韧性,但随着热处理温度的上升,焊缝金属逐渐出现沿着晶界分布的析出物,韧性逐渐下降。断口均为延性断裂,但随着热处理温度的升高,韧窝变浅、数量变少。韧窝底部存在球状析出和不规则状析出,球状析出在焊接过程中产生,不因热处理温度而变化,不规则析出随着热处理温度的升高逐渐增多。焊材中的Mo含量过高导致焊缝金属中Mo在晶界大量偏聚,促进了σ相的析出,当σ相在晶界形成连续分布后,焊缝金属冲击韧性显著下降。     

定积分法求解弯曲变形问题

本文采用定积分方法求解梁的弯曲变形问题。该方法不需要采用边界条件来确定积分常数,有效地简化了问题的求解过程;该方法以梁的转角微元为逻辑起点,清晰地刻画了梁弯曲变形的累加过程,便于深刻理解载荷作用下梁的变形历程。

     

黏弹性理论中广义Maxwell模型的教学法及其在非晶态固体中的应用

黏弹性力学是固体力学研究的重要组成部分,如何开展黏弹性力学教学对于学生理解相关知识至关重要。本文以黏弹性力学最为经典的Maxwell模型为例展示整个教学过程：首先从基本黏弹性元件出发,推导Maxwell 模型及其广义表达式,然后结合非晶固体应力松弛实验曲线,从变形单元激活特征时间角度出发,将经典Maxwell模型应用于非晶固体变形,结合实际案例和计算练习来加深学生对于该模型的理解和应用。相比于传统黏弹性力学课程,本文考虑广义Maxwell模型中多个并联单元特征时间在对数时间尺度的Gauss分布形式,这对于非晶态固体的变形研究以及黏弹性理论的课程教学过程具有重要借鉴价值。

     

Theoretical Studies on Electronic Structures and Spectroscopy of Fluorescent Arylamino Fumaronitrile

A new series of fluorescent arylamino fumarinitrile derivatives was designed and optimized using density function theory at the B3LYP/6-31G* level. Based on the optimized geometries, the electronic, fluorescent and 13C NMR spectra are calculated with INDO/CIS, CIS-ZINDO TD, and B3LYP/6-31G* methods, respectively. Starting with the first of the series, the LUMO-HOMO energy gaps of the derivatives become wider and the fluorescent wavelengths and the main peaks in the electronic spectra are blue-shifted owing to the large steric effect of naphthyl rings. On the contrary, the energy gaps of the derivatives turn narrow, and the fluorescent wavelengths and the main peaks in the electronic spectra are red-shifted since hydroxyl groups improve the symmetry and extend the conjugation system. The chemical shifts of sp2-C on the phenyl rings are moved upfield, while chemical shifts of carbon atoms on the cyano groups and those connected with the cyano groups are changed downfield in the presence of hydroxyl groups.     

Factors Affecting Polymer Translocation Through a Nanopore in a Membrane

The variation of the translocation time with respect to the solvent quality was also studied. It showed that there is a transition, as the solvent quality improves from \poor to \good: when ABc, τ increases with increasing AB. When the chain length was changed, it was found that when the absorbed energy u0 was greater than uc, τ was proportional to N1:602; for u0相似文献   

共振光散射法测定丁胺卡那霉素

研究了以达旦黄（TY）作为共振光散射探针测定市售药品中丁胺卡那霉素（AMK）的测定方法．该方法基于在pH=5．5的Britton—Robinson缓冲溶液中,达旦黄和丁胺卡那霉素结合后有强烈的共振光散射作用．在λ=482nm处,共振光散射强度（△IRLS）最大且光散射的强度与AMK的浓度在0．4～2．4mg·L^-1范围内成正比（相关系数r=0．9986）,检出限为8．6×10^-3mg·L^-1．该方法简便、快速、灵敏,对1．0mg·L^-1的AMK溶液平行测定11次,RSD=2．57％．用于市售样品的分析测定,结果满意。