对地观测平台恒星敏感器离焦成像折中设计分析

从对地观测平台角秒量级姿态确定需求出发,在构建星敏感器惯性系成像模型的基础上指出,恒星在成像面上的定位误差是星敏感器姿态确定误差的主要来源。同时,结合理想光学系统离焦模型,分析了星敏感器主要性能指标间的量化关系,并给出了成像面定位误差最低限。仿真结果表明,从优化系统性能考虑,成像模糊区直径为2~3个像元的配置是利用星敏感器焦平面的“轻微离焦”来实现亚像元定位的最佳方案,定位误差可达0.2个像元,能够满足星敏感器惯性姿态确定精度4″~5″的要求。理论分析和数值仿真结果可为后续星敏感器指标的提出及仪器设计提供技术参考。     

激光天线设计与光斑保持的角量法原理

为了满足船舶激光多环检测和自动跟踪目标多环补偿技术匹配天线的需要,用简便的角量法设计了激光天线.通过三次代数方程进行天线主镜和副镜的设计,并通过检测误差信号对角量的控制来调节主、副镜的双镜距以达到激光传播过程中光斑保持稳定不变.设计原理与实验数据符合,适用于工程应用.     

脉冲激光在液体中激发的声波特性研究

理论上分析了脉冲激光在液体中产生的声波波阵面随光声源形状的变化,以及不同激发机制下光声脉冲波形的差别,并从实验中得出了脉冲CO2激光光声脉冲频谱特性.结果表明光声波波阵面为球面或柱面,热弹机制激发双极性的光声脉冲,汽化机制激发单极性的光声脉冲,CO2脉冲激光在水中激发的声波频谱峰值主要在100 kHz以下.通过选择光声源的形状和激发机制可以获得所需的光声信号.     

Newly Emerging Strategies in Antiviral Drug Discovery: Dedicated to Prof. Dr. Erik De Clercq on Occasion of His 80th Anniversary

Viral infections pose a persistent threat to human health. The relentless epidemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global health problem, with millions of infections and fatalities so far. Traditional approaches such as random screening and optimization of lead compounds by organic synthesis have become extremely resource- and time-consuming. Various modern innovative methods or integrated paradigms are now being applied to drug discovery for significant resistance in order to simplify the drug process. This review provides an overview of newly emerging antiviral strategies, including proteolysis targeting chimera (PROTAC), ribonuclease targeting chimera (RIBOTAC), targeted covalent inhibitors, topology-matching design and antiviral drug delivery system. This article is dedicated to Prof. Dr. Erik De Clercq, an internationally renowned expert in the antiviral drug research field, on the occasion of his 80th anniversary.     

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Modelling of the proline (1) catalyzed aldol reaction (with acetone 2) in the presence of an explicit molecule of dimethyl sulfoxide (DMSO) (3) has showed that 3 is a major player in the aldol reaction as it plays a double role. Through strong interactions with 1 and acetone 2, it leads to a significant increase of energy barriers at transition states (TS) for the lowest energy conformer 1a of proline. Just the opposite holds for the higher energy conformer 1b. Both the ‘inhibitor’ and ‘catalyst’ mode of activity of DMSO eliminates 1a as a catalyst at the very beginning of the process and promotes the chemical reactivity, hence catalytic ability of 1b. Modelling using a Molecular-Wide and Electron Density-based concept of Chemical Bonding (MOWED-CB) and the Reaction Energy Profile–Fragment Attributed Molecular System Energy Change (REP-FAMSEC) protocol has shown that, due to strong intermolecular interactions, the HN-C-COOH (of 1), CO (of 2), and SO (of 3) fragments drive a chemical change throughout the catalytic reaction. We strongly advocate exploring the pre-organization of molecules from initially formed complexes, through local minima to the best structures suited for a catalytic process. In this regard, a unique combination of MOWED-CB with REP-FAMSEC provides an invaluable insight on the potential success of a catalytic process, or reaction mechanism in general. The protocol reported herein is suitable for explaining classical reaction energy profiles computed for many synthetic processes.     

Nucleophilic Substitution at Heteroatoms—Identity Substitution Reactions at Phosphorus and Sulfur Centers: Do They Proceed in a Concerted (SN2) or Stepwise (A–E) Way?

The mechanisms of three selected identity substitution reactions at phosphorus and sulfur occurring with stereospecific inversion have been investigated using density functional theory (DFT). The first identity reaction between methoxyl anion and methyl ethylphenylphosphinate 1 reported in 1963 has been shown to proceed in a stepwise fashion according to the addition–elimination (A–E) mechanism involving formation of a pentacoordinate phosphorus intermediate (TBI-1). In contrast, the results of DFT studies of the identity chloride exchange reaction in (ethoxy)ethylphosphonochloridothionate 3 in acetone solution provided evidence that it proceeds synchronously according to the classical Ingold’s S_N2-P mechanism. DFT calculations of the methoxyl–methoxy exchange reaction at sulfur in methyl p-toluenesulfinate 4 catalyzed by trifluoroacetic acid in methanol revealed that it proceeds stepwise (A–E mechanism), involving the formation of the high-coordinate sulfurane intermediate. In both identity transesterification reactions, 1 and 4, the transiently formed trigonal bipyramidal intermediates with the two methoxyl groups occupying apical positions (TBI-1 and TBI-4) have higher free energy barriers for the Berry-type pseudorotation than those for direct decomposition to starting phosphinate and sulfinate ensuring stereospecific inversion of configuration at the phosphinyl and sulfinyl centers. Thus, the DFT method proved its usefulness in the distinction between both mechanisms that are often indistinguishable by kinetic measurements.     

基于线性规划的高温超导磁体线圈设计方法

电子真空回旋器件是一种对磁场精度要求较高的微波源装置, 一般采用超导磁体提供磁场环境. 超导磁体的应用中, 磁场分布的实现是超导磁体设计的核心问题. 提供回旋器件磁场的高温超导磁体包含较复杂的磁体绕组, 为了解决此类设计计算问题, 本文提出了一种包含设计区域约束的线性优化方法进行回旋器件高温超导绕组的设计优化, 通过分步的约束和线性优化计算, 可得到同时满足设计要求和绕组可实现的设计磁场电流分布设计. 计算实例的结果给出了一个提供磁场强度1 .3 Tesla, 长度285 mm 的均匀磁场区域, 同时满足多位置的磁场要求, 设计结果与要求一致度较好, 精度满足应用需求. 该计算方法是一种可适用于较复杂磁场要求和超导绕组结构的设计优化方法.     

热光伏能量转换器件的热力学极限与优化性能预测

受不可逆损失的影响,热光伏能量转换器件在高品位热能回收与利用方面受到限制.本文揭示不可逆损失来源,提供热光伏能量转换器件性能提升方案.利用半导体物理和普朗克热辐射理论,确定热光伏能量转换器件在理想条件下的最大效率.进而考虑Auger与Shockley-Reed-Hall非辐射复合和不可逆传热损失对光伏电池的电学、光学和热学特性的影响,预测热光伏器件优化性能.确定功率密度、效率和光子截止能量的优化区间.结果表明:相比于理想热光伏器件,非理想热光伏器件的开路电压、短路电流密度和效率有所降低;优化热光伏电池电压、光子截止能量和热源温度,可提升器件的功率密度和效率.通过对比发现理论与实验结果较一致,所得结果可为实际热光伏能量转换器件的研制提供理论指导.     

强点火作用下C3HF7对甲烷-空气爆炸的抑制

为解决瓦斯输送过程中的爆炸安全问题,探索寻找绿色环保且阻火性能优越的新型抑爆剂,开展了当量比下甲烷-空气预混气体爆炸传播过程中的七氟丙烷抑爆效果研究。实验采用长径比L/D=108的水平管道爆炸特性测试系统,研究了在强点火作用下不同体积分数的七氟丙烷对9.5%甲烷-空气预混气体最大爆炸压力、最大压力上升速率和火焰传播速度的影响。实验结果显示:将2.5 m长的管段作为七氟丙烷抑爆区时,七氟丙烷阻断9.5%甲烷-空气预混气体爆炸火焰传播的最小体积分数为5%;当七氟丙烷的体积分数为1%~4%时,不仅无法阻断爆炸火焰的传播,而且与对照组相比,会使火焰传播速度加快;当七氟丙烷的体积分数为1%~6%时,爆炸源及管道末端处的爆炸压力峰值随着七氟丙烷体积分数的增加而逐渐减小;当七氟丙烷的体积分数为3%时,抑爆区处的爆炸压力峰值与对照组相比增幅为10.9%。     

Al2O3衬底无催化剂生长GaN纳米线及其光学性能

采用一种绿色的等离子增强化学气相沉积法,以Al2O3为衬底, Ga金属为镓源, N2为氮源,在不采用催化剂的情况下,成功制备获得了结晶质量良好的GaN纳米线.研究表明,生长温度可显著调控GaN纳米线的形貌,当反应温度为950℃时,生长出的GaN微米片为六边形;当反应温度为1000℃时,生长出了长度为10-20μm的超长GaN纳米线.随着反应时间增加, GaN纳米线的长度增加. GaN纳米线内部存在着压应力,应力大小为0.84 GPa.同时,也进一步讨论了GaN纳米线无催化剂生长机制. GaN纳米线光致发光结果显示, GaN纳米线缺陷较少,结晶质量良好,在360 nm处有一个较为尖锐的本征发光峰,可应用于紫外激光器等光电子器件.本研究结果将为新型光电器件低成本绿色制备提供一个可行的技术方案.