Point charge models for LiH,CH4, and H2O

Point charge models for LiH. CH₄, and H₂O are presented. The models preserve the correct total charge and dipole moment of the molecules. Relations between spherical Gaussian wave function values and point charge model values of a variety of one-electron molecular properties are derived. The errors inherent in some of the point charge model values are of two types: those which may be large but are easily evaluated and those which are small and diminish rapidly as the distance from the molecule increases. The models are shown to be a reliable means of calculating one-electron properties and possible uses of the models are suggested.     

Ion-specific repulsive interactions in colloidal silica dispersions evidenced through osmotic compression measurements and implication in frontal ultrafiltration experiments

Comparative osmotic compression experiments were performed on colloidal silica dispersions in the presence of various chloride salts at the same 0.01 M concentration with different counterions and highlighted the influence of ionic specificity on the resistance to water removal. These results were complemented with frontal ultrafiltration measurements that demonstrate modulation of the permeate flux according to the salt used.     

The computation of a general equilibrium in a public goods economy

This paper presents an algorithm for computing approximations to a certain subset of Pareto optimal allocations in a public goods economy. Consumers are partitioned into a number of exogenous governmental jurisdictions, which provide public goods locally and raise revenue to cover their costs by means of a proportional wealth tax. The Pareto optimal allocations studied are consistent with profit maximization on the part of producers, and utility maximization over private goods bundles subject to after-tax budget constraints by consumers. The computational routine is based on the Scarf algorithm for computing fixed points.The origins of this research date back to the Dartmouth Workshop on Applications to economics of new methods of computing fixed points, held during the summer of 1972 under the direction of H. Scarf. The author wishes to thank the participants in this workshop for many stimulating discussions. Also the provision of computer time by the Computer Research Center of the National Bureau of Economic Research is gratefully acknowledged. FIXPOINT, an interactive computer system developed at the Computer Research Center, was used in performing the numerical computations presented in the paper.     

级联单模光纤中初始啁啾对高阶孤子脉冲压缩的影响

采用两段级联单模光纤对高阶孤子脉冲进行压缩。两段光纤具有不同的反常色散值,当高阶孤子脉冲在第一段光纤中获得最大程度压缩时,通过转换色散值不同的光纤,使压缩脉冲继续以高阶孤子的形式在第二段光纤中再次被压缩。每段光纤的长度都进行了优化,使得脉冲在每段光纤中都获得最大程度的压缩。基于非线性薛定谔方程,数值研究了初始啁啾对高阶孤子脉冲压缩的影响。研究结果表明,初始啁啾对高阶孤子脉冲的压缩有重要影响。与无初始啁啾时的情形相比,正的初始啁啾能增强每段光纤中脉冲的压缩效果,降低压缩脉冲的基座能量,而负初始啁啾的影响则相反。随着初始啁啾参量Cp的增大,脉冲在每段光纤中的压缩因子均增加,而基座能量、最优光纤长度均减小。     

Laser shock XAFS studies at OMEGA facility

ABSTRACT

State-of-the-art laser facilities offer an excellent opportunity for studying materials at Mbar-Gbar pressures by dynamical compression. This paper summarizes recent experiments on EXAFS measurements of compressed solid iron up to 5?Mbar using OMEGA laser facility. The X-ray source is produced by a spherical implosion, providing enough brightness and spectral smoothness required for EXAFS measurements. The compression path is tuned by laser pulse shaping to achieve off-hugoniot states. With an anharmonic model, the density, temperature and upper limit of strength of the compressed iron are determined from EXAFS data. Prospects of XAFS study of other materials are also discussed.     

Effects of stereo-defect distribution on the crystalline morphology and tensile behavior of isotactic polypropylene prepared by compression molding process

In this study, the aggregation morphology, tensile behavior, and morphology evolution during the tensile test of two isotactic polypropylene (iPP) samples with similar molecular weight and average isotacticity but different uniformities of stereo-defect distribution are investigated by differential scanning calorimetry (DSC), two-dimensional wide angle X-ray diffraction (2D-WAXD), and scanning electronic microscopy (SEM). The results revealed that the uniformity of stereo-defect distribution of iPP determines the crystalline structure and aggregation morphology, and further influences the tensile behavior and morphology evolution during the tensile test. For PP-A with less uniform stereo-defect distribution, its ability of crystallization is stronger compared with PP-B, resulting in smaller spherulite sizes, higher melting point and degree of crystallinity, and narrower distribution of lamellar thickness of the compression molding specimens. During the tensile test, mainly the inter-spherulite deformation takes place at the early stage for deformation, which further results in drastic deformation of lamellar and high degree of reorientation at the strain increases, exhibiting higher yield strength and elastic modulus, and lower elongation at break compared with PP-B; for PP-B with more uniform stereo-defect distribution, larger spherulite sizes, lower melting point and degree of crystallinity in its compression molding sample are observed. During the tensile test, intra-spherulite deformation mainly takes place, which can disperse the tensile stress more uniformly. As the strain increases, lower degree of crystalline destruction and reorientation of the crystallites take place. The yield strength and elastic modulus of PP-B is lower than PP-A, and its elongation at break is higher.     

Quantitative Point of Care Tests for Timely Diagnosis of Early-Onset Preeclampsia with High Sensitivity and Specificity

Preeclampsia is a heterogeneous and multiorgan cardiovascular disorder of pregnancy. Here, we report the development of a novel strip-based lateral flow assay (LFA) using lanthanide-doped upconversion nanoparticles conjugated to antibodies targeting two different biomarkers for detection of preeclampsia. We first measured circulating plasma FKBPL and CD44 protein concentrations from individuals with early-onset preeclampsia (EOPE), using ELISA. We confirmed that the CD44/FKBPL ratio is reduced in EOPE with a good diagnostic potential. Using our rapid LFA prototypes, we achieved an improved lower limit of detection: 10 pg ml⁻¹ for FKBPL and 15 pg ml⁻¹ for CD44, which is more than one order lower than the standard ELISA method. Using clinical samples, a cut-off value of 1.24 for CD44/FKBPL ratio provided positive predictive value of 100 % and the negative predictive value of 91 %. Our LFA shows promise as a rapid and highly sensitive point-of-care test for preeclampsia.     

Plastic deformation behavior of β phase isotactic polypropylene in plane‐strain compression at elevated temperatures

Isotactic polypropylene (iPP) rich in β crystal modification was deformed by plane‐strain compression at T = 55–100 °C. The evolution of phase structure, morphology, and orientation were studied by DSC, X‐Ray, and SEM. The most important deformation mechanisms found were interlamellar slip operating in the amorphous layers, resulting in numerous fine deformation bands and the crystallographic slip systems, including the (110)[001]_β chain slip and (110)[ ]_β transverse slip. Shear within deformation bands leads to β→α solid state phase transformation in contrast to β→smectic transformation observed at room temperature. Newly formed α crystallites deform with an advancing strain by crystallographic slip mechanism, primarily the (010)[001]_α chain slip. As a result of deformation and phase transformation within deformation bands β lamellae are locally destroyed and fragmented into smaller crystals. Deformation to high strains, above e = 1, brings further heavy fragmentation of lamellae, followed by fast rotation of crystallites with chain axis towards the direction of flow FD. This process, together with still active crystallographic slip, leads to the final texture with molecular axis of both crystalline β and α phase oriented along FD. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 92–108, 2008     

Ground Layer Adaptive Optics

We will introduce the present knowledge of the turbulence profile and in particular we will emphasise the existence of a turbulence layer close to the ground. Then we will present the concept of Ground Layer Adaptive Optics and will provide estimates of performance expected from such systems and their potential for astronomical applications. Finally we will provide practical implementation concepts for two instruments at the VLT, MUSE and HAWK-I using multi-Laser Guide Stars and a large Deformable Secondary Mirror. The latter will also be described as its use is optimum for GLAO systems. To cite this article: N. Hubin et al., C. R. Physique 6 (2005).     

Numerical validation of the shear compression specimen. Part II: Dynamic large strain testing

Part I of this work addressed quasi-static loading of the shear compression specimen (SCS), which has been especially developed to investigate the shear dominant response of materials at various strain rates. The stress and strain states were characterized numerically. Approximations were presented to reduce the measured load,P, and displacement,d, into equivalent stress and strain . This paper addresses dynamic loading of the SCS. Several simulations were made for representative materials, whose stress-strain behavior is assumed to be rate-independent. The results show that stress wave loading induces strong oscillations in theP-d curve. However, the curve remains smooth in the gage section. The oscillations are about the quasistatic load values, so that with suitable filtering of the dynamicP-d curves, the quasi-static ones are readily recovered. Consequently, the approach that was developed for quasi-static loading of the SCS is now extended to dynamic loading situations. The average strain rate is rather constant and scales linearly with the prescribed velocity. As the plastic modulus becomes smaller, the strain rate reaches higher values. Friction at the end pieces of the specimen is also investigated, and shown to have a small overall influence on the determined mechanical characteristics. This paper thereby confirms the potential of the SCS for large strain testing of materials, using a unified approach, over a large range of strain rates in a seamless fashion.