New basis sets for the evaluation of interaction‐induced electric properties in hydrogen‐bonded complexes

Interaction‐induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO? (HF)_n and N₂? (HF)_n, n = 1–9 hydrogen‐bonded complexes are evaluated within the finite field approach using the Hartree–Fock, density functional theory, Møller–Plesset second‐order perturbation theory, and coupled cluster methods, and the LPol‐n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many‐body and cooperative effects. © 2012 Wiley Periodicals, Inc.     

Self‐Regulation in Flow‐Induced Structure Formation of Polypropylene

Flow‐induced structure formation is investigated with in situ wide‐angle X‐ray diffraction with high acquisition rate (30 Hz) using isotactic polypropylene in a piston‐driven slit flow with high wall shear rates (up to ≈900 s⁻¹). We focus on crystallization within the shear layers that form in the high shear rate regions near the walls. Remarkably, the kinetics of the crystallization process show no dependence on either flow rate or flow time; the crystallization progresses identically regardless. Stronger or longer flows only increase the thickness of the layers. A conceptual model is proposed to explain the phenomenon. Above a certain threshold, the number of shish‐kebabs formed affects the rheology such that further structure formation is halted. The critical amount is reached already within 0.1 s under the current flow conditions. The change in rheology is hypothesized to be a consequence of the “hairy” nature of shish. Our results have large implications for process modelling, since they suggest that for injection molding type flows, crystallization kinetics can be considered independent of deformation history.

     

Behavior of the surface of a bubbly liquid after detonation wave impact

In safety engineering, one position of interest inside heterogeneous systems of the type liquid–gas is the contact surface between these two phases. Under certain conditions, e.g. shock wave impact, phenomena can take place at this position that can have a significant influence on the explosion behavior of the system. In this work an investigation is presented about the existence of such phenomena on the surface of liquid cyclohexane with or without the existence of oxygen containing bubbles. The observations have been performed during the time before, as well as after, a detonation wave reflection on that surface. High-speed pressure and optical measurements have been applied. Apart from the experimental observations, also a theoretical analysis and discussion is presented in this contribution, which contains the comparison between calculated and experimental values.     

用样条法研究高速滑行体的运动

研究高速滑行体在规则波浪中滑行时，得到了二阶常微分方程组，本文应用样条插值求积方法和三次样条配点计算，求解滑行体在不同波浪条件下的纵倾和升沉的响应．实例计算结果与实验值比较一致．     

Improvement of the Thermal Stability of TEMPO‐Oxidized Cellulose Nanofibrils by Heat‐Induced Conversion of Ionic Bonds to Amide Bonds

Improving thermal stability of TEMPO‐oxidized cellulose nanofibrils (TOCNs) is a major challenge for the development and preparation of new nanocomposites. However, thermal degradation of TOCNs occurs at 220 °C. The present study reports a simple way to improve thermal stability of TOCNs by the heat‐induced conversion of ionic bonds to amide bonds. Coupling amine‐terminated polyethylene glycol to the TOCNs is performed through ionic bond formation. Films are produced from the dispersions by the casting method. Infrared spectroscopy and thermogravimetric analysis confirm conversion of ionic bonds to amide bonds for the modified TOCN samples after heating. As a result, improvement of TOCNs' thermal stability by up to 90 °C is successfully achieved.

     

Plasmon Mechanism of Overdense Plasma Heating

This paper attempts to introduce an effective mechanism of plasma heating of an overdense plasma layer. This mechanism is directly related to the phenomena of anomalous transparency of an overdense plasma layer. High temperature is achieved due to the resonant excitation of the coupled surface waves on both sides of the plasma layer. The dissipative energy of the collisional effects appears as an effective heating source in this mechanism. The solutions of the heat equation under the resonant situations are obtained in the steady and unsteady states conditions. The main factors, affecting the considered plasma heating mechanism, are also discussed. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

极性晶体膜中强耦合激子的性质

在强耦合极化子模型基础上,采用Lee-Low-Pines(LLP)变分法研究了极性晶体膜中激子与表面光学(SO)声子强耦合、与体纵光学(LO)声子弱耦合体系的性质.讨论了极性晶体膜中激子的诱生势与膜厚度和温度的变化关系.结果表明:激子的诱生势不仅与电子-空穴间距离有关,而且与极性晶体膜厚度有关,同时温度对激子诱生势的影响十分显著.     

CuSO_4溶液中Cu元素浓度的激光诱导击穿光谱测量研究

利用激光诱导击穿光谱技术对CuSO4溶液中的Cu元素浓度进行实验测量。利用配置的七种浓度的CuSO4溶液,采用统计探索性数据分析方法给出了Cu元素定标曲线,其拟合度系数R2大于0.98,激光诱导击穿光谱的平均相对偏差值为6.9%,Cu元素的平均最小检测限为12ppm。利用去一交互检验方法采用分析谱线CuⅠ324.75nm和CuⅠ327.40nm对应的七种溶液的平均测量相对误差分别为6.52%和5.86%。当Cu元素浓度在10ppm时实验相对误差较大,其值为10.3%,而浓度达到2 000ppm时相对误差值减小,仅为1.1%,说明LIBS技术在溶液较低元素浓度检测方面的准确度有待提高。研究结果表明激光诱导击穿光谱技术在环境水污染重金属元素检测方面具有潜在的应用前景。     

S波段微波热致超声成像系统研究

微波热致超声成像技术通过向物体发射微波脉冲, 导致物体吸收电磁波温度迅速升高, 产生瞬时压力波, 从而激发产生超声波信号, 通过传感器对产生的超声波信号进行采集并成像, 最终还原了反映物体吸收电磁波能量特性的图像, 由于此方法兼具了微波成像的高对比性和超声成像的高分辨率特点, 理论上验证了热声成像技术对早期乳腺肿瘤检测的可行性. 本实验兼顾系统成像深度和分辨率, 采用S波段的微波脉冲信号源对物体进行辐射, 利用圆形扫描方式对待测物体进行检测, 同时为了更好的验证成像性能, 本实验同时使用了肿瘤仿体及实际生物组织进行成像实验. 通过实验分析, 验证了该系统对肿瘤仿体和生物组织检测的有效性, 以及系统的高分辨率和高对比度特性, 为早期乳房肿瘤检测提供了进一步的理论支撑.     

基于变换光学的椭圆形透明聚集器的设计研究

基于麦克斯韦方程组在不同坐标系下具有形式不变性以及变换光学理论, 通过设计材料的本构参数(介电常数和磁导率)来引导电磁波的传播, 提出了具有电磁透明和电磁聚集两种功能的新型电磁器件-椭圆形透明聚集器的设计方法. 电磁波透明体不会阻挡电磁波的传播并且能够与斗篷内部进行交互; 电磁波聚集器是当电磁波入射到该装置上时, 电磁波能够被设计的装置按照要求集中到一个区域或者一个点, 实现电磁波能量的集中. 本文利用压缩变换和扩展变换推导出了这种电磁器件中各层的相对介电常数和相对磁导率的张量表达式, 并利用基于有限元算法的电磁仿真软件对该电磁器件进行了全波仿真验证, 得到了入射波从各个不同方向入射时磁场z 分量的分布图, 仿真结果证实了该设计方法和电磁参数的正确性. 最后还讨论了电磁器件存在损耗时的情况, 当损耗逐渐增大时, 器件的功能在一定程度上受到了削弱. 本文的设计方法为其他新型电磁器件的设计提供了一种新的思路.