Quinazoline Derivatives Designed as Efflux Pump Inhibitors: Molecular Modeling and Spectroscopic Studies

Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs. In silico approach investigates the pharmacodynamic and pharmacokinetic profile of BG1189 and BG1190 quinazolines. Molecular docking and predicted ADMET features suggest that BG1189 and BG1190 may represent attractive candidates as antimicrobial drugs. UV-Vis absorption spectroscopy was employed to study the time stability of quinazoline solutions in water or in dimethyl sulfoxide (DMSO), in constant environmental conditions, and to determine the influence of usual storage temperature, normal room lighting and laser radiation (photostability) on samples stability. The effects of irradiation on BG1189 and BG1190 molecules were also assessed through Fourier-transform infrared (FTIR) spectroscopy. FTIR spectra showed that laser radiation breaks some chemical bonds affecting the substituents and the quinazoline radical of the compounds.     

WIDECARS spectra fitting in a premixed ethylene–air flame

WIDECARS measures temperature and mole fractions of most of the major species in ethylene–air flames. One of the issues in implementing this technique is fitting the experimental spectra to theory to obtain flame conditions (temperature, species mole fractions). Individual spectra contain many species resonances, and theory is slow to compute. Libraries of precalculated spectra can be used, but a library of sufficient density for accurate interpolation is large given the many variables. A new fitting algorithm is presented which utilizes a less‐dense library, and additional spectra are calculated during fitting to maintain accuracy. The iterative convergence method converts the problem of minimizing fit error, which converges slowly, to a zero finding problem, which converges reliably, rapidly, and accurately to best fit. Various practical fitting issues, such as the effects of dye laser mode noise and variability, phase‐matching efficiency, and shifts of the spectrum on the spectrometer are addressed. The technique is demonstrated in the analysis of experimental measurements in an equivalence ratio 2.1 ethylene–air flame above the surface of a McKenna burner. Precision errors because of experimental and fitting effects are discussed. Copyright © 2015 John Wiley & Sons, Ltd.     

形状记忆合金作动器的设计及优化

采用Ｂｒｉｓｉｏｎ［１］等提出的ＳＭＡ材料的本构关系，分析了形状记忆合金作动器在三种热交换方式（自然冷却、强制冷却和采用半导体热泵技术）下的动力特性，同时研究了ＳＭＡ丝在恒载和载荷变化时对完成正逆相变所用时间的影响，并简单讨论了影响作动器响应的几个因素和改进方法     

激光二极管抽运氦气冷却钕玻璃叠片激光放大器热致波前畸变和应力双折射的数值模拟和实验研究

热效应仍是限制激光放大器向高功率、高光束质量进一步发展的瓶颈问题, 高效的热管理是抑制热效应的重要技术途径. 研究了基于激光二极管抽运氦气冷却的钕玻璃叠片激光放大器的热效应. 利用有限元数值模拟的方法, 分析了钕玻璃的温度、应力应变和应力双折射分布, 并计算了热致波前畸变和退偏损耗, 与实验结果符合得较好, 在热沉积为0.7 W/cm³的条件下, 6片钕玻璃总的热致波前畸变为6.77λ , 最大退偏量大于90%.     

基于功率谱包络能量和SVM的舰用发动机故障诊断

发动机是军舰上的重要部件之一,其稳定性对军舰的正常航行具有重要影响。以舰用发动机关键部件(主泵轴承)为具体研究对象,提出了基于功率谱包络能量和支持向量机相结合的故障诊断方法。首先获取了大量可表征舰用发动机主泵轴承健康状态的振动加速度信息,对其进行功率谱分析,获得其功率谱的包络能量;以获取的舰用发动机主泵轴承功率谱的包络能量构建特征向量,并设计基于SVM的舰用发动机主泵轴承故障诊断模型,对主泵轴承的故障进行诊断研究。研究结果表明,采用基于功率谱包络能量和SVM相结合的舰用发动机关键部件故障诊断方法,可以很好实现主泵轴承的故障诊断效能,为舰用发动机主泵轴承故障诊断的工程应用奠定了基础。     

增益导引-折射率反导引大模场光纤激光器抽运技术研究进展

介绍了一种新型增益导引-折射率反导引大模场光纤的结构、基本理论以及其在光纤激光器领域的重要应用. 在综合分析了不同抽运条件下的激光输出特性以及光纤的热效应特征后, 得出侧面抽运是增益导引-折射率反导引大模场光纤的最佳抽运方案的结论; 重点介绍了增益导引-折射率反导引大模场光纤侧面抽运的理论模拟以及基于V形槽技术的侧面抽运实验研究过程, 为相关领域的实验研究提供了参考; 最后分析了实验结果与理论差距较大的原因, 并提出了改进的方向.     

叶片与蜗舌相对位置对离心泵性能数值模拟精度影响的研究

本文选择RANS方程和RNG k-ε湍流模型,采用有限体积法,在假定流动定常的前提下对离心泵中叶片与蜗舌不同相对位置时的流场进行数值模拟,总结分析了各性能参数的计算误差在不同的相对位置时的变化规律.通过叶片与蜗舌不同相对位置时对各性能参数计算误差的均方差进行比较,认为存在一个合适的相对位置使得对各性能参数的总体预测精度保持最高,为数值方法分析离心泵的性能提供了指导.     

锅炉给水泵转子动力学参数的一、二阶摄动识别研究

锅炉给水泵的临界转速是非常重要的参数,与结构密切相关。为了准确地计算出给水泵的干临界转速(在空气中)和湿临界转速(在水中),必须知道转轴上的零部件对其弯曲刚度的加强作用。本文利用摄动传递矩阵法,结合实验室的试验数据,对某电站锅炉给水泵转子的动力学参数进行了一阶和二阶摄动识别。给出了给水泵转子上的热装叶轮、轴套对转子刚度产生加强作用的一、二阶摄动识别结果,得到了修正的给水泵转子系统动力学计算模型。由修正模型计算得到的转子系统固有频率与实测的转子系统固有频率吻合良好。指出一阶摄动识别的结果可以满足工程实际的精度要求。     

一种新型空气源高温热泵的热力学分析

本文提出了一种供热温度为80~100℃的新型空气源高温热泵循环(EIHP),该循环采用非共沸混合工质R290/R600a,利用内部自复叠技术和喷射器提升循环性能。针对EIHP循环建立了相应的热力学计算模型,并与传统热泵循环(CHP)进行了对比研究。根据计算结果,当冷凝器出口温度为100℃,蒸发器出口温度从25℃下降到-10℃时,相较于CHP循环,EIHP循环的COP提高了15%~27%,压缩机压比降低了20%~46%,容积制热量提高了22%~51%。此外,本文还研究了冷凝器出口温度,工质配比等参数对循环性能的影响情况。     

Combining selection valve and mixing chamber for nanoflow gradient generation: Toward developing a liquid chromatography cartridge coupled with mass spectrometer for protein and peptide analysis

Toward developing a micro HPLC cartridge, we have recently built a high-pressure electroosmotic pump (EOP). However, we do not recommend people to use this pump to deliver an organic solvent directly, because it often makes the pump rate unstable. We have experimented several approaches to address this issue, but none of them are satisfactory. Here, we develop an innovative approach to address this issue. We first create an abruption (a dead-volume) within a fluid conduit. We then utilize an EOP to withdraw, via a selection valve, a train of eluent solutions having decreasing eluting power into the fluid conduit. When these solutions are further aspirated through the dead-volume, these solutions are partially mixed, smoothening concentration transitions between two adjacent eluent solutions. As these solutions are pushed back, through the dead-volume again, a smooth gradient profile is formed. In this work, we characterize this scheme for gradient formation, and we incorporate this approach with a high-pressure EOP, a nanoliter injection valve, and a capillary column, yielding a micro HPLC system. We then couple this micro HPLC with an electrospray ionization – mass spectrometer for peptide and protein separations and identifications.