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.     

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.     

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.     

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。     

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.     

MnS夹杂物诱发钢材点蚀综述

MnS夹杂物诱发钢材点蚀,对钢材服役寿命、工作生产安全和社会经济发展产生巨大危害。首先,分析了MnS夹杂物诱发钢材点蚀的机理,包括电偶腐蚀机理、S和Cl-协同作用机理、封闭区域加速点蚀机理、贫铬区机理和微缝隙机理;其次,汇总了MnS夹杂物大小、形貌、分布,Cl-浓度、温度和应力对MnS夹杂物诱发钢材点蚀的影响;然后,总结了钢材防腐蚀的常用措施;最后,展望了防止MnS夹杂物诱发钢材点蚀的未来研究方向。     

黄铜中纳米级微裂纹的形核与钝化

黄铜薄膜试样在透射电镜中原位拉伸观察表明，在平衡条件下加载裂发出的位错纯化成无位错区，它是一个应变很高的异常弹性区。当缺口足够锐，外加载荷足够大时，这个非线弹性区中的应力有可能达到原子键合力，从而使纳米级微裂纹在无位错区中不连续形核，或从钝化的原裂纹顶端形核。这个微裂纹一昊形核，即使保持恒位移，也将钝化成空洞或缺口。     

提高电火花加工效率的一种方式

基于离子在电磁场下快速而有规律运动的原理。提出了提高电火花加工效率的一种新策略，一个简单的采用功率场效应晶体管的主电路及它们的逻辑驱动信号也同时在文中提出了和分析。