An unexpected all-metal aromatic tetranuclear silver cluster in human copper chaperone Atox1

Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins. Herein we report the formation and crystal structure of a planar square tetranuclear silver cluster when silver ions were mixed with human copper chaperone Atox1. Quantum chemical studies reveal that two Ag 5s¹ electrons in the tetranuclear silver cluster fully occupy the one bonding molecular orbital, with the assumption that this Ag₄ cluster is Ag₄²⁺, leading to extensive electron delocalization over the planar square and significant stabilization. This bonding pattern of the tetranuclear silver cluster represents an aromatic all-metal structure that follows a 4n + 2 electron counting rule (n = 0). This is the first time an all-metal aromatic silver cluster was observed in a protein.

Metal clusters, such as iron–sulfur clusters, play key roles in sustaining life and are intimately involved in the functions of metalloproteins.     

超强飞秒激光与固体靶产生的超热电子加热机制

 在SILEX-1激光器上测量了超强飞秒激光与Ta靶相互作用产生的出射超热电子能谱及角分布,研究了出射超热电子加热机制。激光脉宽为 30 fs,激光功率密度为8.5×10¹⁸ W/cm²。靶前法线方向超热电子温度为550 keV。从实验结果可知：共振吸收是靶前法线方向超热电子主要加热机制,这与靶前存在大密度标长预等离子体的实验条件吻合。靶厚为6～50 μm时,靶后超热电子沿法线方向出射;靶厚为2 mm时,该发射峰消失。     

单双层共轭系统的共轭高度对等晕角的影响

 简要介绍了传统自适应光学系统的局限性和多层共轭自适应光学基本原理。模拟了单双层共轭校正系统的共轭高度,并结合平程与垂程(HV模型)两种传输状态对系统等晕角增益作了进一步的分析。对单层共轭系统,在20 km的传输距离内,在平程中整个区域都属于等晕角放大区,共轭高度的最佳位置在传输距离的中间（约10 km处）,等晕角取极大值,增益效果较好;但垂程中增益效果变差,且等晕角放大区也仅在3.6 km之内。对双层共轭系统来说,第1层共轭高度的变形镜主要对近距离畸变波前进行校正,并对整个传输距离的等晕角影响很大,是双层共轭系统的关键因素;第2层共轭高度对远距离等晕角影响较大。     

同轴线-矩形波导结散射特性的数值分析

 提出了一种数值分析同轴线-矩形波导结散射特性的模式匹配方法。采用同轴线和矩形波导的本征模函数表示电磁场分量,通过同轴线-矩形波导结截面横向场分量匹配获得波导结的散射参数,引入电场模式匹配矩阵的解析形式提高了计算效率。给出了基于模式匹配法数值仿真的各种同轴线-矩形波导结散射特性及仿真结果分析,并与3维全电磁波分析软件HFSS的仿真结果进行了比较,二者非常吻合。模式匹配法计算效率高,能广泛应用于微波毫米波元器件及系统结构的设计与优化。     

用传输线和时域有限差分法计算电缆X射线响应

 介绍了时域传输线和时域有限差分两种计算电缆X射线瞬态响应的方法,并利用电缆芯线总电荷以及介质层的电荷分布,结合实验结果,分别给出了时域传输线模型中的电流源和时域有限差分模型中电流密度的计算方法。作为例子,在60 keV单能X射线垂直于电缆轴向辐照的条件下,采用两种方法计算了电缆两端接匹配负载时负载上的电流响应;采用传输线方法计算了不同能量X射线辐照电缆时的芯线负载电流响应。计算结果表明,两种方法计算的电缆X射线瞬态响应是一致的;电缆介质层中存在静电场;X射线能量不同时,电缆芯线负载电流存在最大值。计算中,电缆与X射线的作用采用蒙特卡罗方法计算。     

离子对rod-pinch二极管工作特性的影响

 利用PIC粒子模拟方法,结合对同轴结构二极管工作模式的半解析描述,研究了离子存在与否对rod-pinch二极管（RPD）工作特性的影响。模拟给出了二极管的伏安特性、不同时刻电子和离子的相空间分布以及空间电流分布等。结果表明随着电流逐渐增大,其工作模式从空间电荷限制流依次向弱箍缩流和磁绝缘流转变。只有存在离子的情况下,电子才能沿着阳极杆表面运动并在其末端发生箍缩,表明RPD中离子电流的存在对于RPD工作是必需的。     

同轴型爆磁压缩发生器1维磁扩散模型

 基于１维爆轰驱动模型、爆炸管与金属固壁的１维磁扩散模型及回路等效电路模型,编制了关于轴线起爆大电流同轴型爆磁压缩发生器的数值模拟程序CEMG2.0。应用该程序对洛斯·阿拉莫斯实验室设计试验的43 cm长Ranchero发生器进行了对比模拟,结果证明CEMG2.0程序所采用的模型是合理的,可以应用于今后同类发生器的优化设计。     

两种调制方式下主从激光器同步性能的理论研究

 以单周期信号为例,数值模拟并讨论了注入频率和注入光场波动强度对主从式半导体激光器同步性能的影响。分别通过直接调制和外部调制两种方式获得单周期信号,并采用改进的参数——相似指数评价系统的同步性能。研究结果表明：当注入强度足够大时,系统实现注入锁定同步,外部调制的相似指数大于内部调制;注入强度恒定时,同步品质几乎不受调制指数的影响,而受调制频率的影响;由于内部、外部调制引起主激光器的输出反相,两种调制方式下同步品质随调制频率的变化趋势也相反。     

Tolman length of simple droplet: Theoretical study and molecular dynamics simulation

In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the surface of tension. In recent years, the magnitude, expression, and sign of the Tolman length remain an open question. An incompressible and homogeneous liquid droplet model is proposed and the approximate expression and sign for Tolman length are derived in this paper. We obtain the relation between Tolman length and the radius of the surface of tension(R_s) and found that they increase with the Rs decreasing. The Tolman length of plane surface tends to zero. Taking argon for example, molecular dynamics simulation is carried out by using the Lennard–Jones(LJ) potential between atoms at a temperature of 90 K. Five simulated systems are used, with numbers of argon atoms being 10140, 10935, 11760, 13500, and 15360, respectively. By methods of theoretical study and molecular dynamics simulation, we find that the calculated value of Tolman length is more than zero, and it decreases as the size is increased among the whole size range. The value of surface tension increases with the radius of the surface of tension increasing, which is consistent with Tolman’s theory. These conclusions are significant for studying the size dependence of the surface tension.     

煤中氯在亚临界水条件下的变迁

运用半连续反应装置对山西吴家坪煤和四川华蓥山煤中氯在亚临界水条件下的脱除规律及形态变化进行了研究。考察了反应温度和压力对氯脱除率的影响;同时还运用化学提取法对原煤及残渣中氯的形态进行了研究。研究结果表明,随着反应温度的升高,煤中氯的脱除率也增加,在410℃、15MPa、60min、水流量为580mL/h时,吴家坪煤中氯的脱除率为84.6%,华蓥山煤中氯的脱除率为72.4%。吴家坪煤中氯在15MPa时的脱除率最大。华蓥山煤中氯主要以有机氯的形态存在,而吴家坪煤中氯有8%为离子可交换态的无机氯,其余为有机结合的氯;在亚临界水萃取煤的过程中,离子交换态结合的有机氯比共价键结合的有机氯更容易挥发,有机氯要首先转化为无机氯然后再逸出。