Toxic Effect of Fullerene and Its Derivatives upon the Transmembrane β2-Adrenergic Receptors

Numerous experiments have revealed that fullerene (C₆₀) and its derivatives can bind to proteins and affect their biological functions. In this study, we explored the interaction between fullerine and the β₂-adrenergic receptor (β₂AR). The MD simulation results show that fullerene binds with the extracellular loop 2 (ECL2) and intracellular loop 2 (ICL2) of β₂AR through hydrophobic interactions and π–π stacking interactions. In the C₆₀_in1 trajectory, due to the π–π stacking interactions of fullerene molecules with PHE and PRO residues on ICL2, ICL2 completely flipped towards the fullerene direction and the fullerene moved slowly into the lipid membrane. When five fullerene molecules were placed on the extracellular side, they preferred to stack into a stable fullerene cluster (a deformed tetrahedral aggregate), and had almost no effect on the structure of β₂AR. The hydroxyl groups of fullerene derivatives (C₆₀(OH)_X, X represents the number of hydroxyl groups, X = 4, 8) can form strong hydrogen bonds with the ECL2, helix6, and helix7 of β₂AR. The hydroxyl groups firmly grasp the β₂AR receptor like several claws, blocking the binding entry of ligands. The simulation results show that fullerene and fullerene derivatives may have a significant effect on the local structure of β₂AR, especially the distortion of helix4, but bring about no great changes within the overall structure. It was found that C₆₀ did not compete with ligands for binding sites, but blocked the ligands’ entry into the pocket channel. All the above observations suggest that fullerene and its derivatives exhibit certain cytotoxicity.     

The stability analysis of rolling motion of hypersonic vehicles and its validations

The stability of the rolling motion of near space hypersonic vehicles with rudder control is studied using method of qualitative analysis of nonlinear differential equations, and the stability criteria of the deflected rolling motions are improved. The outcomes can serve as the basis for further study regarding the influence of pitching and lateral motion on the stability of rolling motion. To validate the theoretical results, numerical simulations were done for the rolling motion of two hypersonic vehicles with typical configurations. Also, wind tunnel experiments for four aircraft models with typical configurations have been done. The results show that: 1) there exist two dynamic patterns of the rolling motion under statically stable condition. The first one is point attractor, for which the motion of aircraft returns to the original state. The second is periodic attractor, for which the aircraft rolls periodically. 2) Under statically unstable condition, there exist three dynamic patterns of rolling motion, namely, the point attractor, periodic attractor around deflected state of rolling motion, and double periodic attractors or chaotic attractors.     

MOS器件辐照过程和辐照后效应模拟

模拟MOS器件脉冲电离辐射响应和长时间恢复效应.假设隧道电子从硅进入氧化层和界面态的建立是辐射效应的恢复机理.在整个退火恢复期,采用卷积模型并考虑了栅偏置压的效应.模拟结果表明:退火过程所加栅偏压的大小以及隧道电子效应与建立的界面态所占比例的不同影响器件的恢复率.     

Stationary states of crystal growth in three dimensions

A new Markov process describing crystal growth in three dimensions is introduced. States of the process are configurations of the crystal surface, which has a terrace-edge-kink structure. The states are continuous along edges but discrete across edges, in accordance with the very different rates for the two types of captures of particles. Stationary distributions, describing steady crystal growth, are found in general. To our knowledge, these are the first examples of stationary distributions for layered crystal growth in three dimensions. The steady growth rate and other quantities are obtained explicitly for two interacting edges. For many interacting edges, growth behavior is determined (a) in various asymptotic regimes including thermodynamic limits, (b) via simulations, and (c) using series (cluster) expansions in the slope of the surface, the first three coefficients being computed. The theoretical growth rates show a marked dependence on surface dimensions. This may contribute to the size dependence and dispersion in the observed growth rate of small crystals.     

扫描环形光斑激光束优化研究

激光束的形状和能量分布限定了激光的应用范围,为满足不同的激光加工需要,必须对激光束进行变换。针对实验室用CO2激光器在热处理方面的应用,提出了激光扫描环形光斑光束优化法。基于温度场叠加原理建立了扫描环形光斑温度场的数学模型,模拟其温度场,可得到其温度分布特性;通过实验研究,分析了聚焦光斑与扫描环形光斑在激光淬火中对材料的热作用效果。结果表明,扫描环形光斑能改善激光热处理硬化层分布。理论和实验研究表明,激光扫描环形光斑技术可以实现激光热处理光束的优化,有一定的应用前景。     

脉冲高功率离子二极管的动力学模拟

基于等离子体的爆炸发射模型,利用自洽的2.5维的胞中粒子（PIC）模拟程序MAGIC模拟了平板型磁绝缘离子二极管中电子和质子的动力学特性。给出了电压为300kV,外加磁场为2倍临界磁场情况下的二极管特性,阴阳极间隙中带电粒子的空间和相空间分布,以及净电荷密度分布和电场分布,结果表明,引出束流密度比单离子Child-Langmuir公式计算的结果大5倍;外加磁场导致在阴极附近形成虚阴极。空间电荷使得阴阳极间隙中电场扰动和增强。     

一种新型的高功率高频率同轴渡越时间振荡器

提出了一种高频率和高功率的渡越时间振荡器,并且对其进行了理论和数值研究。这种振荡器采用同轴结构,功率容量大,不需要外加引导磁场聚焦电子束,波束相互作用区短,保持了传统渡越时间振荡器在结构上的简单性和输出信号的稳定性;运用电压为225kV和电流为11kA的电子束进行模拟,在X波段获得了峰值功率为1.4GW,频率为8.335GHz的微波输出。     

Study on the flow resistance of the dispersion system of deformable preformed particle gel in porous media using LBM-DEM-IMB method

After being injected into the porous media, the dispersion system of preformed particle gel (PPG) tends to enter high permeability regions and block water channeling passages, which forces the subsequent water to turn to the low permeability regions and thus increases sweep efficiency and enhances oil recovery. However, it is still unclear about the influence factors and the mechanisms how PPG increases water flow resistance, which limits the application of PPG in more oilfields. Therefore, the paper combines the lattice Boltzmann method (LBM), the discrete element method (DEM) and the improved immersed moving boundary (IMB) method to simulate the migration of deformable PPG in porous media. On the basis, the paper quantitatively analyzes the variation law of displacement pressure across the porous media and discusses the influence factors such as the PPG diameter, elasticity modulus and the number concentration. Results indicate that, because of the friction and retention of PPG in pore-throat, the displacement pressure across the porous media during PPG flooding is much higher than that during water flooding. In other words, the existence of PPG increases the flow resistance of injected water. Besides, the displacement pressure is always fluctuant resulting from the continuous process of PPG migration, retention, deformation and remigration. Influence factor analysis shows that the incremental value and fluctuation degree of flow resistance increase with the PPG diameter, elasticity modulus and the number concentration. The study not only provides useful reference for future PPG flooding, but also benefits the development of deformable particle flow theory.     

Monte Carlo simulation of GM probe and NaI detector efficiency for surface activity measurements

This paper deals with the direct measurement of total (fixed plus removable) surface activity in the presence of interfering radiation fields. Two methods based on Monte Carlo simulations are used: one for a Geiger–Muller (GM) ionisation probe and the other for sodium iodide (NaI) detector with lead collimators; equations for the most general case and the geometry models for Monte Carlo simulation of both (GM and NaI) detectors are employed. Finally, an example of application is discussed.     

宏观放电参数对快原子态氮(N+,Nf)的影响

采用氮直流辉光放电等离子体中快电子和重粒子(N₂⁺,N⁺,N_f)混合的蒙特卡罗方法,模拟研究了快原子态粒子(N⁺,N_f)的产生率及轰击阴极的能量分布随宏观放电参数(P,V)的变化规律.结果表明,存在一最佳放电条件,使阴极壁处粒子(N⁺,N_f)的粒子数密度大且能量高;当电压大于800V时,轰击阴极的活性粒子(N⁺,N_f),主要由N₂⁺-N₂离解过程产生,电压小于300V时,主要由e^--N₂离解过程产生,模拟结果与实验结果相符合.