Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

煤与生物质混烧灰荷电特性研究

对玉米秸分别与两种煤以不同比例混烧生成的混烧灰进行了荷电特性研究。利用法拉第杯荷电量检测系统和静电低压撞击器(ELPI)测量了混烧灰的总体荷质比及分级荷质比,并借助于成分分析及形貌分析结果讨论了其影响机理。结果表明,随着生物质掺入量在混烧燃料中的增加,混烧灰的成分组成发生变化,使得其介电常数变大,比电阻增大,表面吸附能力增强,从而使混烧灰的总体荷质比有一定的上升趋势。对混烧灰的分级荷质比测量结果表明,排除灰样粒径的影响,生物质的掺入使得混烧灰的荷电能力得以增强,但影响相对较小,颗粒粒径是影响混烧灰荷电能力的主要因素。     

星载海洋激光雷达最佳工作波长分析

星载激光雷达是实现海洋垂直剖面探测的有效工具,也是目前迫切需求的海洋光学遥感手段。对星载海洋激光雷达的波长参数进行评估对保证探测有效性具有重要意义。本文从探测深度和信噪比两方面分析了星载海洋激光雷达探测全球海洋的最佳波长。利用MODIS 10个波段的水体光学特性数据,估算全球海水探测深度及相应的最优波长;并根据太阳夫琅禾费暗线特性,对信号信噪比进行优化。结果表明:在探测深度方面,最优探测波长在488 nm波段的海洋占全球海洋面积的70%左右,并且全球95%以上的海域在488 nm波段的探测深度优于0.8倍的真光层深度;在信噪比方面,相对于488 nm波段,486.134 nm夫琅禾费暗线处采用0.1 nm带宽的滤光片可以将背景光强度降低70%,相应地回波信噪比整体提升了约5.0%。就全球海洋探测来说,使用486.134 nm作为探测波长可以提高探测深度,有效抑制太阳背景光,提高信噪比,因此,486.134 nm是星载海洋激光雷达的最佳工作波长。     

托卡马克真空室内线圈水冷管道接头强化二次流的数值研究

基于计算流体力学(CFD)理论，研究了不同曲率半径的螺旋导流片的托卡马克真空室内线圈水冷管道接头。利用湍流数值模拟方法，分析了线圈管道接头导流片曲率半径比、冷却水入口流速对线圈管道内流体平均雷诺数分布的影响。结果表明，不同导流片曲率半径比的线圈管道内的流体雷诺数分布曲线相似，平均雷诺数随入口流速的增加而增大，管道接头出口雷诺数随导流片曲率半径比的增大而减小，导流片曲率半径比小的管接头更适用于线圈水冷曲线管的二次流强化。此外，还为导流片曲率半径比为0.2的管接头拟合了管接头出口雷诺数与入口流速的关系式，为进一步研究类似于托卡马克真空室内线圈管道的曲线管接头的二次流强化提供理论基础。     

基于Retinex理论与概率非局部均值的红外图像增强方法

针对传统红外图像增强算法中细节模糊及过度增强的问题,提出了一种基于Retinex理论与概率非局部均值相结合的红外图像增强方法.首先通过单尺度Retinex方法调整图像中过暗与过亮部分的灰度级;然后利用概率非局部均值对图像进行分解处理得到基本层与细节层,对基本层采用直方图均衡化拉伸对比度,对细节层采用非线性函数进行增强;最后,将不同层次的结果融合得到对比度与细节增强的红外图像.用该方法对多组不同场景的红外图像进行仿真实验,并将其与多种增强方法进行主、客观对比分析,结果表明所提方法在红外图像的细节及对比度增强方面都获得了更好的效果.     

Investigation on the effect of density ratio on the convergence behavior of partitioned method for fluid–structure interaction simulation

In order to investigate the effect of density ratio of fluid and solid on the convergence behavior of partitioned FSI algorithm, three strong-coupling partitioned algorithms (fixed-point method with a constant under-relaxation parameter, Aitken’s method and Quasi-Newton inverse least squares (QN-ILS) method) have been considered in the context of finite element method. We have employed the incompressible Navier–Stokes equations for a Newtonian fluid domain and the total Lagrangian formulation for a non-linear motion of solid domain. Linear-elastic (hyper-elastic) model has been employed for solid material with small (large) deformation. A pulsatile inlet-flow interacting with a 2D circular channel of linear-elastic material and a pressure wave propagation in a 3D flexible vessel have been simulated. Both linear-elastic and hyper-elastic (Mooney–Rivlin) models have been adopted for the 3D flexible vessel. From the present numerical experiments, we have found that QN-ILS outperforms the others leading to a robust convergence regardless of the density ratio for both linear-elastic and hyper-elastic models. On the other hand, the performances of the fixed-point method with a constant under-relaxation parameter and the Aitken’s method depend strongly on the density ratio, relaxation parameter selected for coupling iteration, and degree of deformation. Although the QN-ILS of this work is still slower than a monolithic method for serial computation, it has an advantage of easier parallelization due to the modularity of the partitioned FSI algorithm.     

OH+C2H3F的反应机理及产物支化比反应的理论研究

本文对HOC₂H₃F可能解离通道的势能面进行从头算CCSD(T)/CBS//B3LYP/6-311G(d，p)计算，同时对速率常数进行Rice-Ramsperger-Kassel-Marcus计算. 生成主要产物CH₂CHO+HF最有利的反应途径是OHC₂H₃F→i2→TS14→i6→TS9→i3→TS3→CH₂CHO+HF，其中速率决定步骤是HF通过TS11从CO桥接位置解离，能量比反应物高3.8 kcal/mol. 借助中间态TS14，F原子从C_α迁移到C_β位置生成CH₂O+CH₂F，然后通过中间态TS16，H从O迁移到C_α位置；通过中间态TS5，C-C键断裂生成产物，其能量比反应物低1.8 kcal/mol，比TS11低4.0 kcal/mol.     

柱状装药预制破片缩比战斗部爆炸冲击波和破片的作用时序

针对柱状装药的周向预制破片战斗部,结合无量纲分析方法和爆炸驱动理论,确定了影响破片和冲击波相遇位置的关键参数,给出了由缩比战斗部推广预测原型战斗部爆炸产生的破片冲击波作用时序的方法。采用ANSYS/LS-DYNA有限元软件进行数值模拟,对比验证了理论分析和数值试验结果,分析了战斗部缩比比例对冲击波和破片作用时序的影响。结果表明:缩比模型与原型战斗部爆炸产生的破片和冲击波的相遇位置之比和相遇时间之比主要取决于两模型的质量比,在不考虑破片速度衰减时,两模型中载荷相遇位置之比和相遇时间之比等于其质量比的0.33次方。受破片速度衰减影响,该方法仅适用于质量缩比不小于0.2的模型。     

六方相LaOF∶Er,Yb的上转换发光及温度传感特性

氟氧化物兼有氧化物优异的稳定性和氟化物的低声子能量,是上转换发光材料的一种热点基质材料,因而研究六方相LaOF∶Er,Yb的上转换发光性能及其温度特性具有重要意义。本文采用水热法制备了六方相LaOF∶Er,Yb荧光材料,通过X射线衍射(XRD)、扫描电镜(SEM)和荧光光谱对其结构和上转换荧光性能进行表征。实验结果表明,水热法120℃得到六方相LaF3,经800℃和1000℃退火后分别形成四方相LaOF和六方相LaOF。980 nm激发下,六方相LaOF∶Er,Yb中Yb3+与Er3+存在能量传递,通过双光子吸收产生绿光和红光的上转换荧光,并且Yb3+与Er3+的最佳浓度分别为3%和1%。最后研究了六方相LaOF∶Er,Yb在温度传感方面的应用,其在150~400 K温度范围的相对灵敏度和绝对灵敏度分别为0.037 K-1和0.0043 K-1。该材料具有优异的温度传感特性,对荧光温度传感器件的设计和应用具有指导意义。