不同温度下HMX和RDX晶体的感度判别和力学性能预估分子动力学比较研究

为探讨和比较炸药黑索金(RDX)和奥克托今(HMX)晶体的结构、 能量和力学性质随温度的递变规律, 在COMPASS力场和NPT系综下, 对其合适的等原子数超晶胞模型分别进行5个温度(195, 245, 295, 345和395 K)下的分子动力学(MD)周期性模拟研究. 结果表明, 随着温度的升高, RDX和HMX晶体引发键N-NO₂的最大键长(L_max)的逐渐增大以及引发键连双原子作用能(E_N-N)和内聚能密度(CED)的逐渐减小均与感度随温度升高而增大的实验结果一致; 且在各温度下, RDX晶体的L_max均大于HMX晶体的L_max, 与HMX相比, RDX的E_N-N和CED均较小, 上述结果与RDX比HMX感度大的实验结果相符. 由此表明, 在一定条件下, L_max, E_N-N和CED可用于高能物质的热和撞击感度的相对大小的判别. 基于MD模拟原子运动轨迹, 用静态法求得2种晶体的弹性力学性能, 发现拉伸、 体积和剪切模量均随温度的升高而递减, 与实验结果一致.     

In vitro Degradation and Biocompatibility of Ca-P Coated Magnesium Alloy

Calcium-phosphate compounds(Ca-P) coating was prepared on an Mg-Al alloy(AZ60). Biodegradation of Ca-P coated magnesium alloy was evaluated in simulated body fluid(SBF) by examining the changes in magnesium ion concentration and pH value, which indicated that the Ca-P coating on magnesium alloy strongly affected the corrosion of magnesium alloy. Osteoblast MC3T3-E1 cells were utilized to investigate the cellular cytocompatibility. The cytocompatibility was measured by carrying out a series of tests, such as cholecystokinin-octapeptide(CCK-8) test, alkaline phosphatase activity(ALP) test, cellular morphology of hematoxylin-eosin(HE) staining and the induction of apoptosis. It was found that the cell function showed better in the Ca-P coated Mg-alloy extract than in the uncoated magnesium alloy extract. In summary, the results indicate that the Ca-P coating can improve the corrosion resistance of magnesium alloy and elevate cellular proliferation and differentiation of osteoblast MC3T3-E1 cells.     

两个大环二茂铁环蕃的合成与晶体结构

本文合成了2个大环硒杂二茂铁环蕃,1,9-二硒杂-5-硫杂[9]二茂铁环蕃(1)和1,9,21,29-四硒杂-5,25-二硫杂[9.9]二茂铁环蕃(2),并应用核磁、质谱、单晶X-射线衍射进行了表征。循环伏安法测得二茂铁的氧化还原半波电位分别为-30(81)mV(1)和42(67)mV(2)。     

苯并异硒唑酮氨基酸衍生物的合成及抗脂质过氧化作用

在已知具有氧化作用的2-苯基-1,2-苯并异硒唑-3(2H)-酮(Ebselen)的基础上, 将其2-位苯环更换成氨基酸乙酯, 设计并合成了9个苯并异硒酮的氨基酸衍生物3～11. 这类化合物的抗氧化作用药理研究表明,它们对Fe^2^+/半胱氨酸及维生素C诱发的大鼠肝微粒体脂质过氧化有抑制活性, 部分化合物活性比母体化合物Ebselen更优.     

一锅法合成Ce_xZr_(1-x)O_2固溶体催化剂用于热化学循环分解CO_2制CO

采用一锅蒸发诱导自组装法(EISA)制备了一系列不同铈锆物质的量比的铈锆固溶体催化剂,用TGA研究了其热化学循环分解CO_2制CO的催化性能,并采用XRD、Raman光谱、H2-TPR、XPS、SEM和N_2吸附-脱附等手段对催化剂的物相结构、还原性能和表面化学性质进行了表征分析,用热重分析(TGA)研究了铈锆固溶体对热化学循环分解CO_2制CO的催化性能。结果表明,随着Ce/Zr物质的量比增加,铈锆固溶体催化剂的CO_2高温分解活性先增大后减小。Ce/Zr物质的量比为1的Ce_(0.5)Zr_(0.5)O_2催化剂由于具有较多的晶格缺陷和氧空穴,氧迁移能力强,催化活性高,而Ce/Zr物质的量比为3的Ce_(0.75)Zr_(0.25)O_2催化剂具有相对稳定的氧空穴数,循环稳定性好。循环反应后,所有的催化剂均出现了一定程度的烧结,且富锆固溶体发生了相分离,这可能会影响催化剂的性能。     

应用化学"113"人才培养体系的探索

In order to bridge the gap between the supply and the demand of talent cultivation, the existing talent cultivation system of applied chemistry specialty is reformed and a new "113" talent cultivation system is guided by Outcome-Based Education (OBE) education. The advanced engineering education mode is adopted to provide students with an engineering education based on the background environment of the conceptual-design-implementation-operation (CDIO) process. The characteristic "three modernizations" education mechanism, namely, cooperative education, family training and personalized guidance, are implemented. By building a new system of "113" talents training, an engineering talent training environment is formed, which takes the family as a unit, the enterprise as the background, and the project as the carrier. The problem of separating the supply from the demand of talents training for applied chemistry specialty will be fundamentally solved.     

氧分压对固体氧化物电解池性能的影响

High-temperature (700–900 ℃) steam electrolysis based on solid oxide electrolysis cells (SOECs) is valuable as an efficient and clean path for large-scale hydrogen production with nearly zero carbon emissions, compared with the traditional paths of steam methane reforming or coal gasification. The operation parameters, in particular the feeding gas composition and pressure, significantly affect the performance of the electrolysis cell. In this study, a computational fluid dynamics model of an SOEC is built to predict the electrochemical performance of the cell with different sweep gases on the oxygen electrode. Sweep gases with different oxygen partial pressures between 1.01 × 10³ and 1.0 × 10⁵ Pa are fed to the oxygen electrode of the cell, and the influence of the oxygen partial pressure on the chemical equilibrium and kinetic reactions of the SOECs is analyzed. It is shown that the rate of increase of the reversible potential is inversely proportional to the oxygen partial pressure. Regarding the overpotentials caused by the ohmic, activation, and concentration polarization, the results vary with the reversible potential. The Ohmic overpotential is constant under different operating conditions. The activation and concentration overpotentials at the hydrogen electrode are also steady over the entire oxygen partial pressure range. The oxygen partial pressure has the largest effect on the activation and concentration overpotentials on the oxygen electrode side, both of which decrease sharply with increasing oxygen partial pressure. Owing to the combined effects of the reversible potential and polarization overpotentials, the total electrolysis voltage is nonlinear. At low current density, the electrolysis cell shows better performance at low oxygen partial pressure, whereas the performance improves with increasing oxygen partial pressure at high current density. Thus, at low current density, the best sweep gas should be an oxygen-deficient gas such as nitrogen, CO₂, or steam. Steam is the most promising because it is easy to separate the steam from the by-product oxygen in the tail gas, provided that the oxygen electrode is humidity-tolerant. However, at high current density, it is best to use pure oxygen as the sweep gas to reduce the electric energy consumption in the steam electrolysis process. The effects of the oxygen partial pressure on the power density and coefficient of performance of the SOEC are also discussed. At low current density, the electrical power demand is constant, and the efficiency decreases with growing oxygen partial pressure, whereas at high current density, the electrical power demand drops, and the efficiency increases.     

Ag3PO4溶解热力学函数的晶面效应与温度效应

在室温下制备了立方体{100}、 四面体{111}、 菱形十二面体{110}和块体Ag₃PO₄微晶, 并进行了表征. 测定了其在不同温度下水溶液中的电导率, 结合强电解质溶液和溶解热力学理论, 得到了Ag₃PO₄微晶的溶解热力学函数. 以具有不同晶面的Ag₃PO₄微晶为模型, 研究了纳米材料溶解热力学函数的晶面效应和温度效应. 结果表明, 具有{110}晶面的菱形十二面体Ag₃PO₄的标准摩尔溶解吉布斯自由能()、 标准摩尔溶解焓()和标准摩尔溶解熵()最大, 具有{100}晶面的立方体Ag₃PO₄次之, 具有{111}晶面的四面体Ag₃PO₄最小; 溶解平衡常数(K_{\mathrm{SP}})和随着温度的升高而增大.     

微型通风橱

简单介绍设计的微型通风橱在处理有毒气体上的应用,使有毒气体参与或产生的反应更环保。     

2,7-萘二磺酸阴离子导向五元瓜环基超分子自组装体的制备及其荧光检测性能

通过引入2,7-萘二磺酸(2,7-NDA^2-)阴离子作为结构导向剂,与五元瓜环(Q[5])和过渡金属离子(Co²⁺、Ni²⁺、Zn²⁺、Cd²⁺)在水热条件下制备了4种新颖的Q[5]基超分子自组装体(Q[5]-SA),即{[M (H₂O)₄(Q[5])]·(NDA)}·xH₂O (M=Co (1)、Ni (2)、Zn (3))和{[Cd₂Cl₂(H₂O)₄(Q[5])]·(NDA)}·13H₂O (4)。单晶X射线衍射测试结果表明,自组装体1~3同构,其中Q[5]仅一端的部分端口羰基氧原子与金属离子配位形成简单配合物;而4中Q[5]的2个端口均与金属离子Cd²⁺配位形成了一维配位链。在自组装体1~4中,配体2,7-H₂NDA均全脱质子,形成2,7-NDA^2-阴离子平衡体系电荷,但均未能与金属离子配位,而在2,7-NDA^2-阴离子与Q[5]外壁之间的瓜环外壁作用下进一步形成三维超分子结构。此外,还研究了自组装体1和4的荧光传感性能,结果表明它们都能够作为抗生素诺氟沙星(NFX)的比率型荧光探针。