Setting local rank constraints by orthogonal projections for image resolution analysis: Application to the determination of a low dose pharmaceutical compound

Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used.     

Measurement of Residual Dipolar Couplings of Organic Molecules in Multiple Solvent Systems Using a Liquid-Crystalline-Based Medium

Residual dipolar coupling (RDC), a robust anisotropic NMR parameter for structural elucidation of organic molecules, is only accessible in an anisotropic environment. Herein, we introduce a novel alignment medium based on the molecular self-assembly of oligopeptide amphiphile (OPA). This medium is compatible with different intermediate and polar solvent systems, such as CD₃OD, [D₆]DMSO, and D₂O. The preparation of the OPA-based medium is simple and rapid, while only very weak background signals were observed from OPAs. Furthermore, we show that the purity of OPA has only a minor influence on the quality of the RDC data. These advantages allow RDC measurements of organic molecules with different polarities and solubilities with high efficiency and accuracy.     

离心力场作用下多孔介质中强制对流换热的研究

对离心流化床中空气通过多孔物料层的强制对流换热进行了理论和实验研究。获得了气流和物料间强制对流换热的准则关联式。研究结果表明,在气流速度和温度梯度方向一致的条件下,强制对流换热比通常的边界层强制对流换热有所强化,其换热的准则关联式具有 Nu=CRePr的线性形式。从而验证了改变气流方向和热流密度矢量之间夹角可以强化换热的这一强化传热新原理。     

Simulation of the Action of a Permeable Barrier on an Ideal Incompressible Channel Flow

Plane ideal incompressible flow in a rectangular channel partitioned by a thin permeable barrier (lattice) is considered. In flowing through the lattice the stream suddenly (jumpwise) changes direction and loses energy. The flow is assumed to be vortical; the vorticity is discontinuous on the lattice. A mathematical formulation of the problem for the stream function is proposed in the form of a nonlinear elliptic equation with coefficients discontinuous on the lattice line. A numerical solution is constructed using the finite-element iteration method. The results of the numerical simulation show how the flow velocity profile in the channel can be controlled by means of permeable barriers.     

Formation and hydrogenation of p(2 × 2)-N on Pt(1 1 1)

The formation of a well-ordered p(2 × 2) overlayer of atomic nitrogen on the Pt(1 1 1) surface and its reaction with hydrogen were characterized with reflection absorption infrared spectroscopy (RAIRS), temperature programmed desorption (TPD), low energy electron diffraction (LEED), Auger electron spectroscopy (AES), and X-ray photoelectron spectroscopy (XPS). The p(2 × 2)-N overlayer is formed by exposure of ammonia to a surface at 85 K that is covered with 0.44 monolayer (ML) of molecular oxygen and then heating to 400 K. The reaction between ammonia and oxygen produces water, which desorbs below 400 K. The only desorption product observed above 400 K is molecular nitrogen, which has a peak desorption temperature of 453 K. The absence of oxygen after the 400 K anneal is confirmed with AES. Although atomic nitrogen can also be produced on the surface through the reaction of ammonia with an atomic, rather than molecular, oxygen overlayer at a saturation coverage of 0.25 ML, the yield of surface nitrogen is significantly less, as indicated by the N₂ TPD peak area. Atomic nitrogen readily reacts with hydrogen to produce the NH species, which is characterized with RAIRS by an intense and narrow (FWHM ∼ 4 cm⁻¹) peak at 3322 cm⁻¹. The areas of the H₂ TPD peak associated with NH dissociation and the XPS N 1s peak associated with the NH species indicate that not all of the surface N atoms can be converted to NH by the methods used here.     

On additives, morphological evolution and dielectric breakdown in low density polyethylene

A series of low density polyethylene systems has been studied with respect to structural evolution and short-term dielectric breakdown behaviour. All materials were based upon a single polymer, that is commonly used in high voltage applications, but with different additives. In all three of these systems, multiple melting transitions were observed, as a result of molecular fractionation effects during crystallization. In the virgin polymer, a space-filling banded spherulitic morphology was found to develop at low temperatures (102 °C and below) whereas, at higher temperatures, only a few isolated axialites were observed. Inclusion of the antioxidant resulted in greatly increased nucleation densities, such that, at low temperatures, no evidence of spherulitic organisation remained. At higher temperatures, sheaf-like lamellar aggregates developed, which were much smaller and much more numerous than in the case of the virgin polymer. Further addition of dicumyl peroxide (DCP) resulted in the rapid formation of a crosslinked network at 200 °C. Some crosslinking also occurred at 150 °C, but over a much longer timescale. Where extensive crosslinking occurred prior to crystallization, the resulting gel inhibited structural development, such that only a few small, isolated sheaves were able to form at 102 °C. In view of the principal application area of this material, the breakdown strength of each of the above systems was then measured and the whole data set was analysed statistically. When structural factors were considered alongside the statistics, no clear trends emerged to indicate that either the compositional or morphological variations were reflected in the short-term electrical failure processes.     

LOCAL WELL-POSEDNESS AND ILL-POSEDNESS ON THE EQUATION OF TYPE □u = uk((e)u)α

This paper undertakes a systematic treatment of the low regularity local wellposedness and ill-posedness theory in Hs andHs for semilinear wave equations with polynomial nonlinearity in u and (e)u. This ill-posed result concerns the focusing type equations with nonlinearity on u and (e)tu.     

A new stochastic method of reconstructing porous media

We present a new stochastic method of reconstructing porous medium from limited morphological information obtained from two-dimensional micro- images of real porous medium. The method is similar to simulated annealing method in the capability of reconstructing both isotropic and anisotropic structures of multi-phase but differs from the latter in that voxels for exchange are not selected completely randomly as their neighborhood will also be checked and this new method is much simpler to implement and program. We applied it to reconstruct real sandstone utilizing morphological information contained in porosity, two-point probability function and linear-path function. Good agreement of those references verifies our developed method’s powerful capability. The existing isolated regions of both pore phase and matrix phase do quite minor harm to their good connectivity. The lattice Boltzmann method (LBM) is used to compute the permeability of the reconstructed system and the results show its good isotropy and conductivity. However, due to the disadvantage of this method that the connectivity of the reconstructed system’s pore space will decrease when porosity becomes small, we suggest the porosity of the system to be reconstructed be no less than 0.2 to ensure its connectivity and conductivity.     

分形介质的传热与传质分析(综述)

本文论述了分形介质的分形理论和数学基础,并简要综述了用分形理论和方法研究分形介质的传热与传质特性(如多孔介质的渗透率、热导率以及池核态沸腾换热)方面目前所取得的研究进展,最后扼要展望了用分形理论和方法进一步研究分形介质的传热与传质的可能的若干课题和方向。