Investigation of nu(N-H) and nu(C-N) stretching modes of propylamine (C3H7NH2) in a binary system C3H7NH2 + CH3OH via concentration dependent Raman study and ab initio calculations

Raman spectra of propylamine (C3H7NH2) and its binary mixtures, C3H7NH2 + CH3OH with varying mole fractions of the reference system, C3H7NH2, C were recorded in two widely apart wavenumber regions, 3100-3600 cm(-1) and 1225-1325 cm(-1). In the former region, the two Raman bands at approximately 3305 and approximately 3326 cm(-1), obtained after the line shape analysis, which were assigned to symmetric nu(N-H) and anti-symmetric nu(N-H) stretching modes, respectively, show a downshift upon dilution. However, whereas the nu(N-H) anti-symmetric mode shows a shift of 18.6 cm(-1), the nu(N-H) symmetric mode shows a much smaller shift (5.7 cm(-1)) between neat liquid and high dilution, C = 0.1. This aspect has been explained using the optimized geometries calculated employing ab initio theory (MP2 level) for the neat C3H7NH2 and its different hydrogen-bonded complexes. The linewidth versus concentration plot for the nu(N-H) anti-symmetric stretching mode, however exhibits a distinct maxima at C = 0.4, which has been explained as a slight departure from the concentration fluctuation model. In the latter region, a symmetric peak is observed, which corresponds to nu(C-N) stretching mode, which shows an upshift upon dilution and an almost linear concentration dependence. This has also been explained in terms of the parameters obtained from the optimized geometries of the different hydrogen-bonded complexes.     

Effect of concentration on surfactant micelle shapes —A molecular dynamics study

Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms. Computer simulation is, therefore, attractive in the sense that it can explore the effect of different mechanisms separately. In this paper, the shapes, structures and sizes of sodium dodecylbenzenesulfonate (SDBS) micelles under different concentrations in an oil/water mixture were studied via molecular dynamics (MD) simulations using a simplified atomistic model which basically maintains the hydrophile and lipophile properties of the surfactant molecules. Above the critical micellar concentration (cmc), surfactant molecules aggregate spontaneously to form a wide variety of assemblies, from spherical to rodlike, wormlike and bilayer micelles. Changes in their ratios of the principle moments of inertia (g₁/g₃, g₂/g₃) indicated the transition of micelle shapes at different concentrations. The aggregation number of micelle is found to have a power-law dependence on surfactant concentration.     

片状化石燃料的循环流化床燃烧(Ⅰ)--片状颗粒的形貌描述和流态化阻力特征描述

比较了不同球形度概念对片状化石燃料的描述效果,研究了片状化石燃料球形度变化对其流态化特征的影响.分析了Krumbein球形度为0.1～0.4的京西无烟煤在一台50MW循环流化床锅炉上表现出来的特殊现象,如运行床温和炉膛压力大幅度波动、依靠排放冷渣保持稳定运行,揭示了这些现象发生的原因.     

韧性材料的细观力学实验和数值模拟研究

引入能够定量描述内界面的细观统计参量-形状因子,定义了基于内界面形状因子的损伤变量,建立了相应的细观力学模型,探索细观组织演化和材料宏观响应关系的力学问题。通过宏细观相结和的方法,对韧性金属材料的内界面进行实验研究和数值计算。通过对比试验和数值计算结果,认为可以用形状因子能够反映材料细观组织的演化情况,用损伤变量能够表征材料的损伤程度。并得到了内界面演化随应变发展的演化方程。对于发展和应用宏-细观相结合的损伤力学理论,对阐明韧性材料的变形、损伤、破坏机制有重要意义。     

新型功能材料驱动的高性能电液伺服阀

与传统伺服阀相比,以新型功能材料为电-机械转换器的电液伺服阀,具有高频响、高精度和易于微型化等优点。介绍了几种基于新型功能材料(超磁致伸缩材料GMM、电致伸缩材料PMN和形状记忆合金SMA等)的电液伺服阀的结构组成和工作原理,并对它们的各自特点进行了对比分析。最后对新型功能材料,特别是超磁致伸缩材料GMM,在高性能电液伺服阀的应用现状进行了展望。     

V型滤池进水渠配水均匀性探讨

沿程能量损失和水流动能的变化引起V型滤池配水渠水面高程沿程变化,造成滤池配水的不均匀.基于流体力学基本原理,推导出配水渠内水面升降的计算公式,并做了配水均匀性的定量分析.根据配水渠内水面高程的变化容易算出各配水堰顶高程的调整量,按此方法调整配水堰顶高程,可显著改善滤池配水的均匀性     

金代铜镜制作的成就与问题

以往的考古界和美术界都对汉唐铜镜十分重视，这方面的著录及文献资料堪称丰富，而对于金代的铜镜没有引起足够的重视。中国古代铜镜的铸造高峰是汉唐，而到了金时又迎来了另一个高峰。对其进行深入的研究是很有必要的，因为可以从金代铜镜的研究上折射出金一代政治、经济、军事和民俗的若干问题，特别是通过它的纹饰和铭文所反映出的一些政治、经济、文化内容早已远远超出了铜镜本身所具有的实用价值和工艺美术的审美价值，对于北方民族文化艺术研究的拓展无疑提供了更多的实用史料。     

等壁异型管冷弯孔型计算机辅助设计

提出一种等壁异型管冷弯成型的简易计算方法，同时可利用计算机对孔型系统进行辅助设计。该方法适用于任意复杂断面等壁冷弯异型材成型的孔型设计过程。     

多元曲线模型的条件最好线性无偏估计

研究行等式约束下的多元曲线模型，得到了条件线性可估的、惟一的最优线性无偏估计（BLUE）。     

乙烯基乙酸酯合成催化剂的有效导热系数和壁给热系数测定

以壁冷式固定床测定了4种相同材质不同几何形状的负载型催化剂的传热参数，建立了二维拟均相模型，并以正交配置法对催化剂床层的径向有效导热系数和壁给热系数进行了求解。比较了催化剂几何形状的不同对于床层传热参数的影响。