The collision efficiency of spherical dioctyl phthalate aerosol particles in the Brownian coagulation

The collision efficiency in the Brownian coagulation is investigated. A new mechanical model of collision between two identical spherical particles is proposed, and a set of corresponding collision equations is established. The equations are solved numerically, thereby obtaining the collision efficiency for the monodisperse dioctyl phthalate spherical aerosols with diameters ranging from 100 to 760 nm in the presence of van der Waals force and the elastic deformation force. The calculated collision efficiency, in agreement with the experimental data qualitatively, decreases with the increase of particle diameter except a small peak appearing in the particles with a diameter of 510 nm. The results show that the interparticle elastic deformation force cannot be neglected in the computation of particle Brownian coagulation. Finally, a set of new expressions relating collision efficiency to particle diameter is established.     

分子动力学研究抑制剂pDI6W与MDM2的相互作用机制

p53-MDM2相互作用已经成为治疗癌症药物设计的重要靶标.本文采用分子动力学模拟和MM-PBSA(molecular mechanics-Possion-Boltzmann surface area)方法计算了肽类抑制剂pD16W与MDM2的结合自由能,结果证明范德华作用是pD16W与MDM2结合的主要力量.相关矩阵的计算结果表明pD16W的结合主要诱导了MDM2内部的反相关运动.基于成对残基的自由能分解计算不仅证明pD16W的5个残基Phe19′,Trp22′,Trp23′,Leu26′和Thr27′能够与MDM2产生较强的相互作用,而且确认了CH-π,CH-CH和π-πc相互作用驱动了pD16W在MDM2疏水裂缝中的结合.这为抗癌药物的设计提供了理论上的指导.     

介观尺度流体绕流球体的耗散粒子动力学模拟

采用耗散粒子动力学(dissipative particle dynamics, DPD)方法, 对两平行平板间流体绕流三维球体进行了计算. 球体和平行平板由达到平衡状态的冻结DPD粒子组成, 流体在不同无量纲外力驱动下流动, 球体受力由组成球体的所有冻结DPD粒子求和得到. 流动达到充分发展后, 输出球体在流动方向的受力, 并计算球体的阻力系数, 与文献中的关联式进行了对比. 结果表明, 在Re≤qslant 100的范围内, DPD方法能较准确地计算出阻力系数, 在较大雷诺数时, 由于流体的压缩性导致计算结果出现差异.     

玻色-爱因斯坦凝聚体中非线性相互作用对量子共振棘流的影响

研究了玻色-爱因斯坦凝聚体中非线性相互作用对量子共振棘流的影响．满足量子共振条件的周期驱动使得波包在动量空间出现弹道扩散,当波包扩散具有特定方向时,系统就出现定向的动量流．弱非线性相互作用下的冷原子分成两簇,它们分别受到方向相反的稳定周期驱动力,以各自恒定的加速度沿相反方向运动．波包在动量空间的扩散表现为两个稳定的沿相反方向运动的峰．非线性相互作用的增强使得正方向运动的冷原子减少,负方向运动的冷原子增加,从而系统的动量流减弱甚至反转．当非线性相互作用足够强时,动量空间中的波包只有一个稳定的峰,且峰值对应的动量不随时间变化．此时冷原子受的周期驱动力为零,定向的动量流消失．     

叶片扰流器对风力机性能影响的数值研究

风力发电机组不断向大型化发展,风力机叶片的长度越来越长,为满足其结构要求,需要在叶片内侧采用厚翼型,而厚翼型在大攻角下容易导致流动分离,影响功率输出。本文通过对某一风力机叶片进行数值模拟,分析其近叶根处的流场,发现存在较大的流动分离现象。针对两种工况,在叶片内侧最大弦长位置增加环形扰流器后进行数值模拟,与原始叶片进行比较。结果表明:扰流器可以有效减小叶片内侧的流动分离区域,风速为11 m/s和15 m/s时功率都得到一定程度的提高,扰流器附近截面上的压力分布也有所改善。     

风力机专用翼型的反设计

本文根据翼型表面压力分布对边界层的影响,分析翼型表面压力分布的特点,以XFOIL计算软件为设计平台,采用其中的混合反设计模块,通过合理改变翼型表面的速度分布来得到气动特性满意的翼型。所设计的翼型主要要求具有高的设计升力系数、高的最大升阻比、良好的前缘粗糙不敏感性及和缓的失速特性。在提高设计升力系数的同时限制最大升力系数,以减小两者的差值,减小叶片的极限载荷。经计算分析,采用反设计优化得到的翼型与DU翼型相比具有很好气动特性。     

Syntheses and cell-based phenotypic screen of novel 7-amino pyrido[2,3-d]pyrimidine-6-carbonitrile derivatives as potential antiproliferative agents

A series of N-3-substituted 7-aminopyrido[2,3-d]pyrimidin-6-carbonitrile derivatives was readily synthesized and their anti-proliferative activities on five types of tumor cells were evaluated through a cell-based phenotypic screening approach. Compound 3k was found to be potent on human colon cancer SW620 cells with an IC(50) value of 12.5 mM. Structural optimization of compound 3k led to compound 4a with improved anti-proliferative potency on SW620 cells with an IC(50) value of 6.9 mM. Further cell-cycle analyses suggested that compound 4a induced apoptosis of SW620 cells in a concentration-dependent manner.     

Nanoparticle nucleation and coagulation in a mixing layer

Numerical simulation of nanoparticle nucleation and coagulation in a mixing layer with sulfuric acid vapor binary system is performed using the large eddy simulation and the direct quadrature method of moment. The distributions of number concentration, volume concentration, and average diameter of nanoparticles are obtained. The results show that the coherent structures have an important effect on the distributions of number concentration, volume concentration and average diameter of nanoparticles via continuously transporting and diffusing the nanoparticles to the area of low particle concentration. In the streamwise direction, the number concentration of nanoparticles decreases, while the volume concentration and the average diameter increase. The distributions of number concentration, volume concentration and average diameter of nanoparticles are spatially inhomogeneous. The characteristic time of nucleation is shorter than that of coagulation. The nucleation takes place more easily in the area of low temperature because where the number concentration of nanoparticles is high, while the intensity of coagulation is mainly affected by the number concentration. Both nucleation and coagulation result in the variation of average diameter of nanoparticles.     

纳米钴蓝颜料的微乳法制备及其表征

纳米粒子;微乳液;量子尺寸效应;纳米钴蓝颜料的微乳法制备及其表征     

杂多配合物抗狐脑炎病毒的活性探讨

抗病毒活性;杂多配合物抗狐脑炎病毒的活性探讨