A two-stage approach to automatic determination of 1H NMR coupling constants

(1)H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the 'modified J-doubling' method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings.     

Succession of stacking disorder in hard-sphere crystal under gravity by Monte Carlo simulation

We have performed Monte Carlo simulations of hard spheres under gravity. Vertical boundaries are hard walls, which are well separated with each other. On the other hand, the periodic boundary condition is imposed in the horizontal direction. While we previously reported enhancement of crystallinity as well as crystallization due to gravity, we present here the results that demonstrate the succession of a defect. In case that the crystal formed at the bottom of the system includes kinds of stacking disorders for the (0 0 1) growth, twin band structure develops as mediated by a stacking disorder succeeded in the crystal formed in the fluid region which lies on the bottom crystal. In case that the stacking structure along horizontal direction changes from the (1 1 1) stacking to the (0 0 1) stacking, twin band structure in the (0 0 1) stacking region develops as succeeded in the crystal transformed. The twin band structure also becomes large with its upward growth.     

化学计量一级站量值传递工作及经验

介绍了国防科工委化学计量一级站为保证化学量值的准确与统一,在计量标准建立、标准物质研制、测量方法研究等方面所做的工作和经验。     

Shock-wave equation-of-state studies at Los Alamos

A history of the shock-wave equation-of-state (EOS) studies at Los Alamos is given. Particular emphasis is placed on the pioneering research in the 1950s where many of the experimental techniques and methods of analysis were developed, which we now take for granted. A brief review of shock-wave physics is given, which illustrates important hydrodynamic and thermodynamic concepts. Recent studies on the EOS of Ti are presented with emphasis on the-to- phase transition. VISAR wave profiles for polycrystalline Ni and singlecrystal Ni are presented to determine the strengths of these materials under pressure. Low-density polystyrene foam Hugoniot experiments are described and results analyzed.This article was processed using Springer-Verlag T_EX Shock Waves macro package 1990.     

Factors affecting propagating fronts of addition polymerization: Velocity,front curvature,temperatue profile,conversion, and molecular weight distribution

Several properties of propagating fronts of addition polymerization were studied. A power function could be fit to the velocity dependence on initiator concentration, but not with the exponents predicted by current models or in agreement with other published work. Bubbles from the volatile by-products of initiator decomposition were found to affect the front velocity and curvature. The front velocity for triethylene glycol dimethacrylate polymerization was found to depend linearly on temperature over a moderate range. The conversion of methacrylic acid in fronts varied greatly with initiator type and concentration. Benzoyl peroxide produced much lower conversion than t-butyl peroxide, but fronts with tBPO propagated slower. A dual initiator system of BPO and tBPO produced rapidly propagating fronts with good conversion but the contribution of each initiator to the velocity was not additive. The possibility of chain branching was considered. The apparent molecular weight distributions were very broad, often trimodal, and found to depend on initiator type and concentration as well as the tube diameter. The temperature profiles were measured and found to be very sharp for BPO and broader for tBPO but both had front temperatures in excess of 200°C, indicating a high ceiling temperature. © 1995 John Wiley & Sons, Inc.     

Noether symmetry and conserved quantity for a Hamilton system with time delay

In this paper, the Noether symmetries and the conserved quantities for a Hamilton system with time delay are discussed. Firstly, the variational principles with time delay for the Hamilton system are given, and the Hamilton canonical equations with time delay are established. Secondly, according to the invariance of the function under the infinitesimal transformations of the group, the basic formulas for the variational of the Hamilton action with time delay are discussed,the definitions and the criteria of the Noether symmetric transformations and quasi-symmetric transformations with time delay are obtained, and the relationship between the Noether symmetry and the conserved quantity with time delay is studied. In addition, examples are given to illustrate the application of the results.     

Sloshing waves in a heated viscoelastic fluid layer in an excited rectangular tank

In this paper, we have investigated the motion of a heated viscoelastic fluid layer in a rectangular tank that is subjected to a horizontal periodic oscillation. The mathematical model of the current problem is communicated with the linearized Navier–Stokes equation of the viscoelastic fluid and heat equation together with the boundary conditions that are solved by means of Laplace transform. Time domain solutions are consequently computed by using Durbin's numerical inverse Laplace transform scheme. Various numerical results are provided and thereby illustrated graphically to show the effects of the physical parameters on the free-surface elevation time histories and heat distribution. The numerical applications revealed that increasing the Reynolds number as well as the relaxation time parameter leads to a wider range of variation of the free-surface elevation, especially for the short time history.     

Shock waves for the hyperbolic balance laws with discontinuous sources

In this paper, we are concerned with the behavior of shock waves in a 2 × 2 balance law with discontinuous source terms. We obtain the existence of a local shock wave solution of this problem and deduce that the discontinuous source terms create a weak discontinuity in this solution. Copyright © 2013 John Wiley & Sons, Ltd.