氢氯噻嗪药物共晶的制备、表征及量化计算

以氢氯噻嗪(HCT)作为药物活性成分(API),以烟酰胺、烟酸作为共晶形成物(CCF),在室温条件下制得2种药物共晶HCT·NCA(1)、HCT·NNA(2).通过X-射线单晶衍射测定了它们的晶体结构,并进行了元素分析、红外光谱、X-射线粉末衍射表征.此外,利用Gausian 03W程序,在B3LYP/6-31G(d)水平上对2种化合物进行了结构全优化,对其分子轨道能量、前线分子轨道、自然键轨道(NBO)等进行了量子化学计算分析.     

Thermodynamic analysis of the compositional control of inclusions in cutting-wire steel

Data from a thermodynamic database and the calculation software FactSage were used to investigate the phase diagrams of the MnO-CaO-SiO₂-Al₂O₃ system in cutting-wire steel and the effects of oxide components on the low-melting-point (LMP) zone in the corresponding phase diagrams. Furthermore, the activities of oxide components in the quaternary system at an Al₂O₃ content of 25wt% were calculated. The contents of dissolved [Al] and [O] in liquid steel in equilibrium with LMP inclusions in the MnO-CaO-SiO₂-Al₂O₃ system were optimized. The results show that the MnO-CaO-SiO₂-Al₂O₃ system possesses the largest LMP zone (below 1400°C) at an Al₂O₃ content of 25wt% and that the CaO content should be simultaneously controlled in the range of 40wt% to 45wt%. The activities of the oxide components CaO, MnO, and SiO₂ should be restricted in the ranges of 0 to 0.05, 0.01 to 0.6, and 0.001 to 0.8, respectively. To obtain LMP inclusions, the [Al] and [O] contents in cutting-wire steel must be controlled within the ranges of 0.5×10-6 to 1.0×10-5 and 3.0×10-6 to 5.0×10-5, respectively.     

[Co(Ⅲ)(三元胺)(二元胺)Cl]2+型配合物的研究进展

在前人对[Co(Ⅲ)(三元胺)(二元胺)Cl]型配合物研究的基础上,结合作者的研究工作,对这类配合物的目前的研究现状、研究方法进行了归纳,并提出了一些正在开展或拟开展的研究。     

纳米颗粒防止储层颗粒运移室内评价及机理分析

塔里木油田塔中地区志留系柯坪塔格组储层速敏较强,速敏造成渗透率降低,进而引发该地区油井产量严重下降。区别于常规的防膨、防颗粒运移措施,提出了应用纳米颗粒技术解决该问题。用人造岩心评价了不同纳米流体浓度对于不同驱替速率下纳米流体防止颗粒运移的效果,并通过天然岩心验证了该结果,同时从理论上计算了由于纳米流体的注入孔道内储层颗粒受力的变化。实验结果表明:纳米颗粒在浓度为0.15%条件下具有较好的防止颗粒运移的效果。     

ZnO中若干p型杂质与氢相互作用行为的理论研究

本文综述了我们对ZnO中几种重要的p型受主杂质与H原子相互作用行为的理论研究结果.我们的研究表明,ZnO中H原子可以通过不同的路径迁移到受主杂质（N,Li和Ag）附近,形成稳定的NO-H,LiZn-H和AgZn-H复合体.我们进一步发现在这些复合体形成的过成中,H原子所需克服的能量势垒几乎不超过0.5eV,但NO-H,LiZn-H和AgZn-H复合体的离解所需要的激活能却分别为1.25-1.48eV,1.10-1.35eV,1.10-1.30eV.这表明ZnO中H原子和p型受主杂质形成的复合体在室温下能稳定存在.此外,我们也介绍了这些复合体的电子结构和振动性质.     

A≈250区原子核转动谱的系统研究

利用几个原子核转动谱公式系统研究了A≈250质量区偶偶核与奇A核的转动谱,这些公式包括Bohr-Mottelson提出的按I（I＋1）展开的AB（ABC和ABCD）公式,按ω2展开的Harris公式以及吴崇试、曾谨言提出的ab公式.结果显示,在二参数公式中,相较于AB公式和Harris公式,ab公式能够更好地描述A≈250质量区的偶偶核基态转动带.对于这个质量区的奇A核,除了K=1/2的转动带之外,ab公式也能给出较好的描述.对于实验观测到的253No的一条转动带,组态指定存在争议.利用ab公式研究表明,该转动带的组态为7/2＋[624].     

铝、锆液固态转变和动力学性质的第一性原理分子动力学研究

采用第一性原理分子动力学(Ab Initio Molecular Dynamics,AIMD)方法研究了Al和Zr液固转变过程中的能量、偶关联函数、结构因子和键对分布的变化规律,获得了不同温度下两种金属液体的扩散系数和黏度.结果表明,AIMD计算得到的液态金属偶关联函数、结构因子和扩散系数与实验测量数据符合得很好.在冷速为5.0×1013和2.5×1013K/s时,液态Al分别在730K附近发生玻璃化转变或者形成有一定缺陷的fcc晶体结构.在平均冷却速率为4.3×1013和2.0×1014K/s的条件下,液态Zr在1200K时分别开始转变为热力学上亚稳定的bcc结构和玻璃相.Zr的液态和玻璃态结构中二十面体和bcc类型短程序是其主要拓扑短程序.     

Guangdong Dapeng LNG cold energy utilization-C2 ++ extraction process integration

This paper makes a study of some technical and engineering aspects by using C2+ hydrocarbon separation facility at Guangdong Dapeng LNG (GDLNG) terminal. In the C2+ hydrocarbon extraction process, the cold energy contained in LNG will be utilized. In order to ensure the optimum operating conditions of the terminal and C2+ hydrocarbon extraction facility by optimizing the current operating processes of the terminal, the C2+ hydrocarbon extraction facility construction plan is proposed. We conducted numerous calculations and simulations using such specific analysis software as PRO II. Additionally available flow data are used to verify the cyclic send-out rates from the terminal, thus establishing the current and future projected load factors. This study is intended to make sure that GDLNG can continue to supply gas via the pipeline system safely without interruptions and most significantly solves the effects of flow fluctuations at the terminal gasification send-out facility on the hydrocarbons extraction, ensuring optimum pipeline operations and ensuring safe and effective means for such C2+ hydrocarbons extraction process as well. At the same time, the terminal is also in the optimum operation condition. This is very significant to the terminal safety operation and the energy conservation and emission reduction.     

A novel self-promoted Morita-Baylis-Hillman-like dimerization

While stable in CH₂Cl₂, hexane or THF, in the presence of MeOH, self-promoted dimerization of the triarylphosphine-alkene 1, a ligand for Pd-catalyzed reactions, produced an unusual racemic bis(phosphine) 2 in high yield. The reaction of 2 with Pd(dba)₂, followed by oxidative addition of p-IC₆H₄NO₂, yielded a trans-chelated Pd(II) aryl iodide complex.     

Infrared phononic nanoantennas: Localized surface phonon polaritons in SiC disks

The electromagnetic interaction of light with polar materials shows a sharp and well defined electromagnetic response in the infrared (IR) region that consists mainly of excitation of optical phonons. Similar to surface plasmons in the visible region, surface phonons can couple efficiently to infrared light in micron-sized antennas made of polar materials. We applied the boundary element method to calculating the infrared electromagnetic response of single SiC disks acting as effective infrared antennas as a function of different parameters such as disk size and thickness. We also analyzed the effect of locating a probing metallic tip near the SiC disk to scatter light in the proximity of the SiC disk, thereby obtaining new spectral peaks connected with localized modes between the tip and the SiC disk. We then further investigated their application in IR scanning probe microscopy. A near-field map of the phononic resonances enhances the understanding of the nature of the IR extinction peaks.