GPCR A2AAR腺苷受体蛋白的激动剂结合及其诱导的蛋白活性开关构象变化

运用分子动力学模拟,研究了腺苷酸(激动剂)与A_2AAR腺苷受体蛋白的相互作用和配体结合诱导的蛋白动力学变化.识别了与腺苷酸结合力强于0.5 kcal/mol的关键基团：A63^2.61,I66^2.64, V84^3.32, L85^3.33, T88^3.36, F168^5.29, M177^5.38, L249^6.51     

轴流压气机旋转失速的预示研究

大量的研究表明,旋转失速现象的发生不仅与压气机工作状态的气动参数有关,而且与压气机几何参数有直接关系。本文的目的是用实验的方法找出影响压气机旋转失速发生的主要因素,通过对实验数据分析研究获得判别失速发生的准则。文中首先对十个低速转子进行试验,其主要几何参数为稠度τ=1.5,轮毂比为0.815,安装角γ分別为45°和60°,弯角θ分别为0°,15°,34°,45°,60°。试验表明:具有各种不同几何参数(弯     

叶轮机械内的分离旋涡流动

本文首先从粘性流体流动的基本涡量方程入手,对产生于旋转叶轮机械内的各类旋涡流动进行了深入细致的分析;在此基础上,分析描述了水洞模拟中典型叶片通道流场的各种分离旋涡流态,并对比了不同处理方法下这些旋涡流态的变化。通过上述的理论分析,以及结合实验研究工作中的结论,提出了减小旋转叶轮机械内分离旋涡流动的五点方法和结论,这些方法和结论对航空发动机和民用叶轮机械均有实践指导意义。     

Experimental investigation about the effect of non-axisymmetric wake impact on a low speed axial compressor

Non-axisymmetric wake impact experiments were carried out after the best exciting frequency for a low speed axial compressor had been found by axisymmetric wake impact experiments. When the number and circumferential distribution of inlet guide vanes （IGV） are logical, the wakes of non-axisymmetric IGVs can exert beneficial unsteady exciting effect on their downstream rotor flow fields and improve the compressor＇s performance. In the present paper, four non-axisymmetric wake impact plans were found working better than the axisymmetric wake impact plan. Compared with the base plan, the best non-axisymmetric plan increased the compressor＇s peak efficiency, and the total pressure rise by 1.1 and 2%, and enhanced the stall margin by 4.4%. The main reason why non-axisymmetric plans worked better than the axisymmetric plan was explained as the change of the unsteady exciting signal arising from IGV wakes. Besides the high-frequency components, the nonaxisymmetric plan generated a beneficial low-frequency square-wave exciting signal and other secondary frequency components. Compared with the axisymmetric plan, multifrequency exciting wakes arising from the non-axisymmetric plans are easier to get coupling relation with complex vortices such as clearance vortices, passage vortices and shedding vortices.     

在吡啶溶液中细菌叶绿素a分子S3-S1转换过程的实时观测

采用飞秒荧光亏蚀技术研究细菌叶绿素a在吡啶溶液中的内转换过程 .我们用 40 0和 80 0nm飞秒光作为泵浦与探测光 .该研究给出了细菌叶绿素a分子的S3 S1转换过程的实时观测 ,同时观测到随后的两个弛豫过程 .细菌叶绿素a在吡啶溶液中的内转换时间为 2 2 6fs .     

Rapid internal conversion in a symmetric molecule LD 700 studied by means of femtosecond fluorescence depletion

The rapid internal conversion dynamics at room temperature is determined by using the femtosecond time-resolved fluorescence depletion measurements of a complex solvated molecule of LD 700 (rhodamine 700) combined with steady-state absorption and fluorescence spectroscopy, as well as quantum chemical calculation. The molecule is excited by a 50fs laser pulse at 400nm which directly populated the highly excited singlet state, the rapid internal conversions (ICs) are observed, which leads to the directional changes of the emission transition moment following photoexcitation to the highly excited singlet state S₅ of LD 700.     

用动力学Lie代数方法研究H2在Ni(100)面离解吸附量子动力学

用动力学Lie代数方法处理H2 在一个光滑金属表面上离解吸附量子动力学 .用一个修正LEPS势能面描述H2 与Ni( 1 0 0 )表面相互作用 ,得到了H2 初态确定的离解几率的初始动能和时间依赖的解析表示 ,并与实验和其他理论计算做了比较 .这个方法能有效地用于描述表面反应散射动力学 .