惯性颗粒所见被动标量统计特性的DNS与模型研究

本文采用DNS方法,对惯性颗粒所见各向同性湍流中具有平均标量梯度的被动标量场统计特性进行了研究。结果表明：惯性对颗粒温度脉动强度,两相温度关联,自相关特性以及颗粒热流与两相交叉热流的统计特性具有明显的影响。在PDF方法的框架下,系统地推导了非等温气固两相流的PDF方程,且基于朗之万随机体系对方程进行了封闭,并利用前面的...     

标量场与电磁场相互作用体系中的Gasimir效应

摘要本文用Feynmann路径积分方法,研究了一种U(1)规范场理论中的Casimir效应。在一圈图近似下,计算了带电标量场在两个平行的理想金属板之间的Casimir能,并对低维情况进行了讨论。     

Evaluating the accuracy of theoretical one‐bond 13C─13C scalar couplings and their ability to predict structure in a natural product

This study explores the feasibility of using a combination of experimental and theoretical 1‐bond ¹³C─¹³C scalar couplings (¹J_CC) to establish structure in organic compounds, including unknowns. Historically, ⁿJ_CC and ⁿJ_CH studies have emphasized 2 and 3‐bond couplings, yet ¹J_CC couplings exhibit significantly larger variations. Moreover, recent improvements in experimental measurement and data processing methods have made ¹J_CC data more available. Herein, an approach is evaluated in which a collection of theoretical structures is created from a partial nuclear magnetic resonance structural characterization. Computed ¹J_CC values are compared to experimental data to identify candidates giving the best agreement. This process requires knowledge of the error in theoretical methods, thus the B3LYP, B3PW91, and PBE0 functionals are evaluated by comparing to 27 experimental values from INADEQUATE. Respective errors of ±1.2, ±3.8, and ±2.3 Hz are observed. An initial test of this methodology involves the natural product 5‐methylmellein. In this case, only a single candidate matches experimental data with high statistical confidence. This analysis establishes the intramolecular hydrogen‐bonding arrangement, ring heteroatom identity, and conformation at one position. This approach is then extended to hydroheptelidic acid, a natural product not fully characterized in prior studies. The experimental/theoretical approach proposed herein identifies a single best‐fit structure from among 26 candidates and establishes, for the first time, 1 configuration and 3 conformations to complete the characterization. These results suggest that accurate and complete structural characterizations of many moderately sized organic structures (<800 Da) may be possible using only ¹J_CC data.     

Synthesis,characterization, electrochemical,catalytic and antimicrobial activity studies of hydrazone Schiff base ruthenium(II) complexes

Four tridentate O, N, O donor Schiff base ligands were prepared by the reaction of substituted benzhydrazide and appropriate salicylaldehyde. The complexes of these ligands were synthesized by refluxing the ligands with ruthenium(II) starting complexes of the formula [RuHCl(CO)(EPh₃)₂B] in benzene, where E = P or As; B = PPh₃ or AsPh₃ or pyridine. The newly synthesized complexes were characterized by elemental, spectral (FT‐IR, UV and NMR) and electrochemical data. On the basis of the above studies, an octahedral structure has been proposed for all the complexes. The catalytic efficiency of the complexes in aryl–aryl couplings and oxidation of alcohols was examined and their inhibition activity against the growth of the micro‐organisms was also examined. Copyright © 2009 John Wiley & Sons, Ltd.     

Chemical shift assignment and conformational analysis of monoalkylated acylguanidines

Monoalkylated acylguanidines are important functional groups in many biologically active compounds and additionally applied in coordination chemistry. Yet a straightforward assignment of the individual NH chemical shifts and the acylguanidine conformations is still missing. Therefore, in this study, NMR spectroscopic approaches for the chemical and especially the conformational assignment of protonated monoalkylated acylguanidines are presented. While NOESY and ³J_{H, H} scalar couplings cannot be applied successfully for the assignment of acylguanidines, ⁴J_{H, H} scalar couplings in ¹H,¹H COSY spectra allow for an unambiguous chemical shift and conformational assignment. It is shown that these ⁴J_{H, H} long‐range couplings between individual acylguanidinium NH resonances are observed solely across all‐trans (w) pathways. Already one cis orientation in the magnetisation transfer pathway leads to signal intensities below the actual detection limit and significantly lower than cross‐peaks from ²J_{NH, NH} couplings or chemical exchange. However, it should be noted that also in the case of conformational exchange being fast on the NMR time scale, averaged cross‐peaks from all‐trans ⁴J_{H, H} scalar couplings are detected, which may lead at first glance to an incomplete or even wrong conformational analysis. Copyright © 2010 John Wiley & Sons, Ltd.     

Inflation,large scale structure and particle physics

We review experimental and theoretical developments in inflation and its application to structure formation, including the curvaton idea. We then discuss a particle physics model of supersymmetric hybrid inflation at the intermediate scale in which the Higgs scalar field is responsible for large scale structure, show how such a theory is completely natural in the framework extra dimensions with an intermediate string scale.     

The inverse problem of the calculus of variations for scalar fourth-order ordinary differential equations

A simple invariant characterization of the scalar fourth-order ordinary differential equations which admit a variational multiplier is given. The necessary and sufficient conditions for the existence of a multiplier are expressed in terms of the vanishing of two relative invariants which can be associated with any fourth-order equation through the application of Cartan's equivalence method. The solution to the inverse problem for fourth-order scalar equations provides the solution to an equivalence problem for second-order Lagrangians, as well as the precise relationship between the symmetry algebra of a variational equation and the divergence symmetry algebra of the associated Lagrangian.

     

Une modélisation thermomécanique unidimensionnelle de la propagation d'un front de changement de phase dans un monocristal d'AMFA one-dimensional thermomechanical modeling of phase change front propagation in a SMA monocrystal

We propose a behavioral modeling that takes into account the thermomechanical couplings accompanying the phase transition in single-crystal CuZnAl samples. The goal of this model is to put forward the significant role played by the heat diffusion in the propagation mode of the phase change fronts. Numerical simulations showed the existence of such a phase change front and predicted the calorimetric and kinematic effects accompanying its propagation. In particular, an inversion of the propagation way during a creep test and caused by an increase of the room temperature was correctly simulated by the model. To cite this article: A. Chrysochoos et al., C. R. Mecanique 331 (2003).     

Partial decay on simple manifolds

Existence, uniqueness and weighted regularity of solutions of linear and nonlinear second-order uniformly elliptic differential equations on complete punctured compact N-manifolds, N > 2. Application to prescribed curvature problems: scalar curvature in a quasi-isometry class (including a contribution to the Lichnérowicz-York equation of General Relativity); Ricci curvature in a weighted Kähler class (with a related result in equiaffine geometry). A new asymptonic behaviour is allowed throughout, called partial decay, which requires its own maximum principle.Current support: CNRS; partial support; CEE contract GADGET # SC1-0105-C.