An efficient method for computing the QTAIM topology of a scalar field: The electron density case

An efficient method for computing the quantum theory of atoms in molecules (QTAIM) topology of the electron density (or other scalar field) is presented. A modified Newton–Raphson algorithm was implemented for finding the critical points (CP) of the electron density. Bond paths were constructed with the second‐order Runge–Kutta method. Vectorization of the present algorithm makes it to scale linearly with the system size. The parallel efficiency decreases with the number of processors (from 70% to 50%) with an average of 54%. The accuracy and performance of the method are demonstrated by computing the QTAIM topology of the electron density of a series of representative molecules. Our results show that our algorithm might allow to apply QTAIM analysis to large systems (carbon nanotubes, polymers, fullerenes) considered unreachable until now. © 2012 Wiley Periodicals, Inc.     

Searching for gravitational waves with the LIGO and Virgo interferometers

The first generation of ground-based interferometric gravitational wave detectors, LIGO, GEO, and Virgo, have operated and taken data at their design sensitivities over the last few years. The data has been examined for the presence of gravitational wave signals. Presented here is a comprehensive review of the most significant results. The network of detectors is currently being upgraded and extended, providing a large likelihood for observations. These future prospects will also be discussed.     

Superfluidity with and without a condensate in two and three dimensions

The recent study of He and You [P.-S. He and W.-L. You, Int. J. Mod. Phys. B26, 1250107 (2012)] on the relation between superfluid and condensate densities in a two-dimensional weakly interacting Boson system assumed a δ(x???x′) interaction between two particles at sites x and x′. The main purpose of this article is to point out the sensitivity of the conclusions of He and You to the choice of interaction. Thus, it is known for logarithmic interactions that one can have superfluidity without a condensate. Finally, some related ideas are mentioned in relation to superfluidity in liquid ⁴ He at exceedingly low temperatures.     

Design and synthesis of novel indoline-(thio)urea hybrids

Abstract

A series of novel indoline-(thio)urea were designed and prepared using indoline(s) as a new platform and tested as organocatalysts in the Michael and Morita–Baylis–Hillman reactions. Most of the compounds were found to be very active catalysts although they did not promote the enantioselectivity. As agents for the conversion of thiocarbonyl compounds into carbonyl compounds, potentials of PIFA and DDQ were also displayed. Furthermore, DFT calculations rationalized the experimentally observed non-enantioselectivity of the catalysts.     

Some MnIII-porphyrins with de-polymerization activity toward humic acid

Four Mn^III-porphyrin complexes, chloro(tetraphenylporphinato)Mn^III(1,6-diaminohexane), bromo(tetraphenylporphinato)Mn^III(1,6-diaminohexane), azido(tetraphenylporphinato)Mn^III(1,6-diaminohexane), and thiocyanato(tetraphenylporphinato)Mn^III(1,6-diaminohexane), have been synthesized. These complexes have been characterized using UV-Vis, IR, ESI-mass spectra, elemental analyses, magnetic susceptibility measurements, and conductivity measurement. The molar conductance values of these complexes in ethanol indicate non-electrolytes. The utility of these complexes in de-polymerization of coal using humic acid as the coal model has been tested by the optical density method.     

Particle Size Estimation Based on Edge Density

Given image sequences of closely packed particles, the underlying aim is to estimate diameters without explicit segmentation. In a way, this is similar to the task of counting objects without directly counting them. Such calculations may, for example, be useful）Cast estimation of particle size in different application areas. The topic is that of estimating average size （=average diameter） of packed particles, from formulas involving edge density, and the edges from moment-based thresholding are used. An average shape factor is involved in the calculations, obtained for some frames from crude partial segmentation. Measurement results from about 80frames have been analyzed.     

基于3D打印的Ku/Ka频段双波束天线设计

提出一种采用3D打印技术设计制造的径向开孔分层龙伯透镜天线, 该天线以低损耗的石蜡强化聚苯乙烯为基材, 透镜直径为700 mm, 结构形式为7层半球龙伯透镜.天线工作在Ku/Ka频段, 可同时对准两个目标.研究表明:采用3D打印技术制造的低损耗介质径向开孔分层龙伯透镜天线实现了较高性能, 有效解决了传统加工方式加工困难、一致性差的问题, 可以容易地通过采用更小介电损耗的材料实现更优良的天线性能.     

Transfer of pyrene-dietherphosphatidylcholine to serum lipoproteins

The nonhydrolyzable fluorescent diether analog of phosphatidylcholine, 1-O-hexadecyl-2-0-pyrenedecyl-sn-glycero-3-phosphocholine, has been synthesized as a stable probe for the determination of phospholipid transfer to different lipoprotein classes with potential phospholipase activities. After incubation of total human serum with the new probe at 37°C for 3 hours a characteristic partition equilibrium between the main lipoprotein fractions was observed. The fluorescent lipid was not degraded under these conditions and, therefore, served as a marker for choline glycerophospholipid distribution between and transport to serum lipoproteins.     

石油醚在流体静高压下的超声声速、衰减、密度和绝热压缩系数

 专门设计了用脉冲-回波-重合法在不同静水压下测量液体声速的装置，并对石油醚在0.1~650 MPa流体静压力范围内测量了其超声声速和衰减系数。还通过测量体积压缩量和质量得到石油醚密度ρ随流体静压力的变化。最后，给出了石油醚的绝热压缩系数β与流体静压力的关系。     

密度矩阵重正化群的异构并行优化

密度矩阵重正化群方法（DMRG）在求解一维强关联格点模型的基态时可以获得较高的精度，在应用于二维或准二维问题时，要达到类似的精度通常需要较大的计算量与存储空间.本文提出一种新的DMRG异构并行策略，可以同时发挥计算机中央处理器（CPU）和图形处理器（GPU）的计算性能.针对最耗时的哈密顿量对角化部分，实现了数据的分布式存储，并且给出了CPU和GPU之间的负载平衡策略.以费米Hubbard模型为例，测试了异构并行程序在不同DMRG保留状态数下的运行表现，并给出了相应的性能基准.应用于4腿梯子时，观测到了高温超导中常见的电荷密度条纹，此时保留状态数达到10⁴，使用的GPU显存小于12 GB.