Study of viscosity of mono-, di-, and trialkylamines

Viscosities of several mono-, di-, and trialkylamines have been measured in the temperature range 298 to 333 K. It is observed that viscosities are highly dependent on shape, size, and association through H-bond or through dipole. Following the transition state theory, energy, Gibbs free energy, and entropy of activation of viscous flow have been calculated. The values of expansion energy for these liquids have also been calculated using free volume theory, and subsequently amines have been classified as volume-restrained or energy-restrained liquids. The group contribution method of Van Velzen, Cardozo, and Langenkamp for estimating viscosity has been examined with the present and literature data, and the new group contribution increments N _i and B _i for amines have been evaluated.     

基于STK的靶标布设分析建模与仿真

由于靶标布设是航天测控的重要问题之一,覆盖分析为靶标布设提供重要的参考依据.为研究靶标布设的规律特点,提高测控质量,提出了利用STK进行仿真分析.针对某个工程中的靶标布设问题,采用卫星携带相机的侧摆情况和相机类型的情况,对卫星过境的覆盖品质进行了分析建模.并运用MATLAB与STK软件进行联合仿真,得出6种模式下的覆盖结果.仿真结果表明,无论是否侧摆还是相机类型不同的情况下,卫星过境时长均只与所处纬度有关,与经度无关,并且纬度越高,覆盖品质越好.     

Aluminum. II. Derivation of C v0from C p and comparison to C v0 calculated from anharmonic models

The specific heat at constant pressure, C _p, of aluminum measured by Ditmars, Plint, and Shukla has been reduced to the volume V ₀ appropriate for 0 K employing the Murnaghan equation. The C _v0 thus obtained is compared with the theoretical C _v0 calculated in the harmonic and the lowest-order anharmonic approximation from three different pseudopotentials (Harrison, Ashcroft, and Dagens-Rasolt-Taylor) as well as a phenomenological Morse potential. The higher-order ( ⁴) anharmonic contributions are calculated from the same nearest-neighbor Morse potential as in the lowest-order anharmonic theory. The role of the vacancy and the higher-order anharmonic contributions to C _v0 has been examined and we conclude that the ⁴ contributions to C _v0 are much smaller than the vacancy contribution. After removal of the vacancy contribution, the reduced C _v0 is found to be in excellent agreement with the Ashcroft and Harrison pseudopotentials as well as the Morse potential including the ² and ⁴ contributions to C _v0.     

接灯片级进模设计

分析了接灯片冲压工艺和采用级进模生产的可行性 ,介绍了排样设计、模具结构特点及其工作过程     

Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

Small molecule receptor-binding is dominated by weak, non-covalent interactions such as van-der-Waals hydrogen bonding or electrostatics. Calculating these non-covalent ligand-receptor interactions is a challenge to computational means in terms of accuracy and efficacy since the ligand may bind in a number of thermally accessible conformations. The conformational rotamer ensemble sampling tool (CREST) uses an iterative scheme to efficiently sample the conformational space and calculates energies using the semi-empirical ‘Geometry, Frequency, Noncovalent, eXtended Tight Binding’ (GFN2-xTB) method. This combined approach is applied to blind predictions of the modes and free energies of binding for a set of 10 drug molecule ligands to the cucurbit[n]urils CB[8] receptor from the recent ‘Statistical Assessment of the Modeling of Proteins and Ligands’ (SAMPL) challenge including morphine, hydromorphine, cocaine, fentanyl, and ketamine. For each system, the conformational space was sufficiently sampled for the free ligand and the ligand-receptor complexes using the quantum chemical Hamiltonian. A multitude of structures makes up the final conformer-rotamer ensemble, for which then free energies of binding are calculated. For those large and complex molecules, the results are in good agreement with experimental values with a mean error of 3 kcal/mol. The GFN2-xTB energies of binding are validated by advanced density functional theory calculations and found to be in good agreement. The efficacy of the automated QM sampling workflow allows the extension towards other complex molecular interaction scenarios.     

CMS环境下基于智能优化算法的单元间布局问题研究*

研究了单元制造系统(CMS)设计中单元间布局设计问题,从单元制造系统的实际出发,提出了一种基于割树(Slicing-tree)的单元间布局设计模型.该模型考虑了单元形状约束、单元I/O点位置优化等诸因素对布局结果的影响.针对基于割树的描述形式,采用遗传算法求解,提出了一种新的割树编码方案,克服了以往编码方案易产生非法子串、不能覆盖整个解空间以及实现困难等缺点.计算结果表明,该算法是有效的、可行的.     

高水头泄水建筑物侧墙掺气减蚀特性研究

工程中通常采用强迫掺气减蚀措施,防止泄水建筑物在高速水流作用下发生空蚀破坏,但在保护过流面底板的同时,忽视了对其侧墙的保护。为了减免位于高流速区域和低压区域侧墙发生空化空蚀,消除侧墙清水区,采用理论分析和物理模型试验研究方法,对龙抬头明流泄洪洞下游边墙掺气减蚀进行了研究,提出了在反弧末端加折流器（突扩）和突跌掺气方式。结果表明,采用突扩和突跌的掺气方式后,侧墙水流的出射角增大,侧空腔畅通,并直接和底空腔相连,有助于掺气坎后水舌的全断面的掺气,对侧墙和底板皆起到了很好的保护作用。     

基于水质模拟的水质在线监测站点布设研究

随着水质监测连续化的需求增加,河流水质在线监测站布设成为不可忽视的问题。本文采用水文模拟模型HSPF对台湾淡水河流域进行水量水质联合模拟。水文模拟以9个测站比对,纳什效率系数多数大于0.7;相关系数r皆大于0.7。水质模拟以27个测站比对,生化需氧量、氨氮、悬浮固体、溶氧的修正平均百分误差多数小于25%。基于水质变化率和水质超标率提出水质敏感河段概念,并以此确定为补充布设水质在线监测站点的优先河段。研究指出,淡水河流域水质在线监测站目前仍缺乏且位置不尽合理,应优先补充三峡河的三峡大桥、景美溪的宝桥、基隆河的江北桥水质在线监测站。     

Preparation of Iron Filler-Based Photocomposites and Application in 3D Printing

The introduction of metallic fillers to polymers via the photopolymerization approach can endow the composite materials with some unique properties, but the relevant research is still scarce due to the issue of light penetration and inner filter effect. Herein, for the first time the fabrication of photocomposites based on fine iron powder (i.e., a typical kind of metallic filler) is reported in this work. The free radical polymerization of two different acrylate monomers, poly(ethylene glycol) diacrylate and trimethylolpropane triacrylate, is performed in the presence of iron filler under mild conditions (i.e., light emitting diode (LED)@405 nm irradiation at room temperature under air). And the real-time Fourier transform infrared spectroscopy reveals remarkable photopolymerization kinetics of acrylates with high final conversions and fast polymerization rates despite the increasing contents of iron filler in the composites. Interestingly, the 3D printing technique is applied to the iron filler-based composites to produce tridimensional patterns with excellent spatial resolution. This work not only paves the way for the investigation of photocomposites based on metallic fillers through photochemical methods, but also broadens the potential application prospects.