分析化学实验课程教学大纲的标准化改造与构建

基于工程教育专业认证标准的要求,结合专业课程的特点,对我校制药工程专业的分析化学实验教学大纲进行了标准化改造。标准化的教学大纲更加突出了专业适用性,关联了教学要求与教学内容和考核评定,增加了考核量化指标与课程持续改进的方式,进一步规范了分析化学实验课程的教学。标准教学大纲的构建为实验教学活动提供了更加明确的指导,有利于缩小不同教师教学的差异性,保证了实验教学的质量,为建立可持续完善的工程类实验教学标准体系提供了具体参考。     

储能材料的模拟与设计

综述了近年来常用的计算模拟方法, 如第一原理计算, 分子动力学和蒙特-卡罗模拟. 介绍了应用这些方法在锂离子电池材料和储氢材料等储能材料研究中取得的成果和最新的进展, 展望了计算材料学和材料设计学在该领域中的应用前景.     

Direct Perturbation Method for Derivative Nonlinear Schrödinger Equation

We extend Lou's direct perturbation method for solving the nonlinear Schrödinger equation to the case of the derivative nonlinear Schrödinger equation (DNLSE). By applying this method, different types of perturbation solutions are obtained. Based on these approximate solutions, the analytical forms of soliton parameters, such as the velocity, the width and the initial position, are carried out and the effects of perturbation on solitons are analyzed at the same time. A numerical simulation of perturbed DNLSE finally verifies the results of the perturbation method.     

石墨烯狭缝受限孔道中水分子的分子动力学模拟

石墨烯是一种具有广泛应用前景的纳米材料,特别是由石墨烯片层自组装形成的二维纳米通道能够应用于物质的过滤分离.本文采用分子动力学模拟方法研究了原态石墨烯/羟基改性石墨烯狭缝孔道中水分子的微观行为,模拟计算了水的界面结构性质和扩散动力学性质,所研究的石墨烯孔宽为0.6-1.5 nm.模拟结果表明,在石墨烯狭缝孔道中,水分子受限结构呈现层状分布,在超微石墨烯孔道(0.6-0.8 nm)中水分子可形成特殊的环状有序结构,石墨烯表面可诱导产生特殊的水分子界面取向.在石墨烯孔道中,水分子的扩散运动低于主体相水分子的扩散运动,羟基化石墨烯孔道可以促使水分子的扩散能力降低.对于改性石墨烯狭缝孔道,由于羟基的作用,水分子可以自发渗入0.6 nm的石墨烯孔道内.模拟所得到的受限水分子的动力学性质与水分子在石墨烯孔道内的有序结构有关.本文研究结果将有助于分析理解水分子通过石墨烯纳米通道的渗透机理,为设计基于石墨烯的纳米膜提供理论指导.     

猪伪狂犬病毒胸苷激酶的三维结构模建与配体设计

以伪狂犬病毒(PRV)Fa为材料, 克隆测序胸苷激酶(TK)基因, 采用同源模建方法构建胸苷激酶的三维结构模型, 并经Ramachandran图和Profile_3D图验证了模型的可靠性. 采用InsightⅡ/Binding site, Delphi和Affinity方法定位了胸苷激酶的活性位点Site 1, 在此基础上设计出胸苷激酶抑制小分子N-苯基-N'-甲基脲, 通过柔性分子对接法阐明了胸苷激酶抑制剂与靶酶活性位点的相互作用模式, 发现模式中特异性的氢键相互作用可能是对靶酶产生抑制活性的重要分子基础. 研究结果为合理设计PRV胸苷激酶抑制剂, 探索新的治疗及预防伪狂犬病方案奠定了基础.     

薄层法研究十二烷基苯磺酸钠对硝基苯/水界面电子转移的影响

用薄层法研究了阴离子表面活性剂十二烷基苯磺酸钠(SDBS)对硝基苯/水界面电子转移的影响. 实验结果表明, 随着水相中十二烷基苯磺酸钠浓度的增加, 有机相中十甲基二茂铁(DMFc)和水相中Fe(CN)₆^3-发生的界面双分子反应的阴极平台电流呈现递减趋势, 但是界面双分子反应速率常数却呈递增趋势. 这是由于阴离子表面活性剂十二烷基苯磺酸钠在硝基苯/水界面形成了修饰层, 影响了界面双电层结构. SDBS在液/液界面的吸附为Langmuir吸附.     

聚丙烯酸钠吸水性树脂的抗电解质性能

丙烯酰胺;聚丙烯酸钠吸水性树脂的抗电解质性能     

表面功能化的介孔分子筛SBA-3的表征

采用γ-氨丙基三乙氧基硅烷（AM）,通过表面硅烷化反应,对脱模板后的纯 硅六方介孔分子筛SBA-3进行了表面功能化,并通过XRD,TEM,低温N_2吸附, FTIR和吸附染料分子的UV-vis漫反射光谱等对功能化样品的结构、孔性质和表面极 性等进行了详细表征。结果表明,功能分子锚接后,样品的六方结构基本保持。样 品的表面硅羟基由于被消耗而明显减少,导致表面极性降低。另外,由于功能分子 占据了部分孔道空间,样品的孔容、表面积和孔径下降。     

Measuring the Interfacial Thickness of Immiscible Polymer Blends by Nano-probing of Atomic Force Microscopy

Immiscible polymer blends are an important family of polymer materials. The interfacial thickness between different phases is a very important parameter that dictates, to a great extent, the morphology and properties of such a blend. This work explores and optimizes an up-to-date atomic force microscopy (AFM) of type NanoIR2? system in order to quantitatively measure the interfacial thickness of immiscible polymer blends. This system is equipped with two nano-probes capable of detecting the response of a material to an infrared pulse called AFM-infrared spectroscopy mode (AFM-IR) or conducting resonance called AFM-Lorentz Contact Resonance mode (AFM-LCR), respectively. Its potential for quantitatively measuring the interfacial thickness of immiscible polymer blends is evaluated using blends composed of polyamide 6 (PA6) and polyolefin elastomer (POE) in the presence or absence of a POE containing maleic anhydride (POE-g-MAH) as a compatibilizer. Surface roughness affects adversely the signal intensity and consequently an accurate measurement of the interfacial thickness. Optimum sample surface preparation procedures are proposed.

     

On the accelerated modified Newton-HSS method for systems of nonlinear equations

Hermitian and skew-Hermitian splitting (HSS) method converges unconditionally, which is efficient and robust for solving non-Hermitian positive-definite systems of linear equations. For solving systems of nonlinear equations with non-Hermitian positive-definite Jacobian matrices, Bai and Guo proposed the Newton-HSS method and gave numerical comparisons to show that the Newton-HSS method is superior to the Newton-USOR, the Newton-GMRES and the Newton-GCG methods. Recently, Wu and Chen proposed the modified Newton-HSS (MN-HSS) method which outperformed the Newton-HSS method. In this paper, we will establish a new accelerated modified Newton-HSS (AMN-HSS) method and give the local convergence theorem. Moreover, numerical results show that the AMN-HSS method outperforms the MN-HSS method.