Computation of confined coflow jets with three turbulence models

A numerical study of confined jets in a cylindrical duct is carried out to examine the performance of two recently proposed turbulence models: an RNG-based K-? model and a realizable Reynolds stress algebraic equation model. The former is of the same form as the standard K-? model but has different model coefficients. The latter uses an explicit quadratic stress-strain relationship to model the turbulent stresses and is capable of ensuring the positivity of each turbulent normal stress. The flow considered involves recirculation with unfixed separation and reatachment points and severe adverse pressure gradients, thereby providing a valuable test of the predictive capability of the models for complex flows. Calculations are performed with a finite volume procedure. Numerical credibility of the solutions is ensured by using second-order-accurate differencing schemes and sufficiently fine grids. Calculations with the standard K-? model are also made for comparison. Detailed comparisons with experiments show that the realizable Reynolds stress algebraic equation model consistently works better than does the standard K-? model in capturing the essential flow features, while the RNG-based K-? model does not seem to give improvements over the standard K-? model under the flow conditions considered.     

聚醚醚酮链结构与反应的模型化合物的量子化学研究

利用ＡＭ１方法对聚醚醚酮模型化合物全优化，结果为：芳环平均相互扭转角为３３．０度，桥键角１１７．０－１１８．０度，其分子结构拓扑图形表明：所有苯环（核）为平面构型，但其内角扭曲；其氢原子对苯环构型无实质性贡献，在更长链的计算中，冻结苯核与氢原子也得出满意结果，根据Ｍｕｌｌｉｋｅｎ键序与电荷讨论了醚交换与磺化反应。     

Electron-confined LO-phonon scattering in GaAs-Al0.45Ga0.55As superlattice

We develop a theoretical model to the scattering time due to the electron-confined LO-phonon in GaAs-Al_xGa_1-xAs superlattice taking into account the sub-band parabolicity. Using the new analytic wave function of electron miniband conduction of superlattice and a reformulation slab model for the confined LO-phonon modes, an expression for the electron-confined LO-phonon scattering time is obtained. In solving numerically a partial differential equation for the phonon generation rate, our results show that forx = 0.45, the LO-phonon in superlattice changes from a bulk-like propagating mode to a confined mode. The dispersion of the relaxation time due to the emission of confined LO-phonons depends strongly on the total energy.     

The effect of microscopic features upon the transmissivity of enclosed laser ablated laminated metallised polymer films

A vacuum-deposited aluminium layer (20 nm) is sandwiched between two layers of laminated oriented polypropylene (OPP) film whose thickness varies from 20 to 40 μm. Selected areas of this sealed system were transparentised by the redistribution of the aluminium layer without breaking the seal or causing damage to the OPP film using a 75 W Q-switched Nd:YAG laser. The resultant transparentised films contain aluminium particles, distorted polymer areas and intact areas of the vacuum-coated aluminium layer. This paper investigates the effect of microscopic features upon the overall transmissivity of the laser-treated films and hence the quality of the transparentisation process.     

CRYSTAL STRUCTURE AND MORPHOLOGY OF NASCENT SAMPLES OF SYMMETRIC AROMATIC POLYESTERS——Ⅱ. POLY(p-PHENYLENE 2,6-NAPHTHALATE)

Confined thin film melt polymerization (CTFMP) of naphthalene chloride/hydroquinone (NCMQ, 1/1, molar)mixtures at polymerization temperatures (T_p) below ca. 300℃ resulted in relatively thick, elongated crystals. Polymerizationof NC/HQ above 300℃ between glass yielded well-formed lamellar crystals ca. 100 A thick. Phase Ⅰ and Ⅱ [001] EDpatterns were obtained for all T_p, the relative amount of phase Ⅰ increasing with T_p. Polymerization of naphthalenedicarboxylic acid/hydroquinione diacetate 1/1 mixtures at high T_p also yielded lamellar crystals that "curled up" off of thesubstrate. When the high temperature CTFMP polymerization was conducted between mica, aggregates of lamellae on-edgedeveloped but epitaxial growth did not occur. Epitaxial growth of lamellae between mica could be obtained, however, byconfined thin film solution polymerization, with both of the latter samples yielding apparently related ED patterns from adifferent unit cell than phase Ⅰ or Ⅱ. Fiber patterns, obtained from sheared samples, indicated considerably greater crystaldisorder than in the nascent crystals. Refinement of the phase Ⅰ unit cell parameters, based on the [001] and [01 1] EDpatterns, with modeling based on Cerius~2, suggests a monoclinic phase Ⅰ unit cell with a = 7.76, b = 5.71, c = 14.99 A, α = γ= 90°, β= 99.7°, ρ = 1.47 g/cm~3, space group P12_1/al.     

Study of thermal aging effect on space charge in poly(methyl methacrylate)

Charges evolution in poly(methyl methacrylate) (PMMA) samples under thermal aging effect has been studied by means of two complementary techniques, thermal step method (TSM) and thermally stimulated depolarization current (TSDC). For the first method, measurements reveal that injected charges, whose quantity is found depending on the number of applied temperature cycles, remain close to the surface sample. TSDC measurements have been carried out for different temperatures ranging from 25 °C to 140 °C. Three distinguishable dipolar relaxations (β₁, β₂ and α) have been highlighted. In the same way, the presence of polarization and injected charges has been confirmed. In support of electric characterization, X-ray reflectometry has been used. The obtained results equally emphasized the thermal aging effect on the material.     

Protein-coated β-ferric hydrous oxide particles: An electrokinetic and electrooptic study

Using microelectrophoresis and electric light scattering techniques, we investigated the adsorption characteristics, surface coverage and surface electric parameters of superstructures from two isoforms of plastocyanin, PCa and PCb, in an oxidized state adsorbed on β-ferric hydrous oxide particles. The surface electric charge and electric dipole moments of the composite particles and the thickness of the protein adsorption layer are determined in a wide pH range, at different ionic strengths and concentration ratios of PC to β-FeOOH. The adsorption of the two proteins was found to shift the particles’ isoelectric point and to alter the total electric charge and the electric dipole moments of the oxide particles to different extent. A “reversal” in the direction of the permanent dipole moment is observed at lower pH for PCb- than for PCa-coated oxide particles. Strict correlation is found between the changes in the electrokinetic charge of the composite particles and the variation in their “permanent” dipole moments. Data suggest that the adsorption of the proteins is driven by electrostatic and/or hydrophobic interactions with the oxide surfaces dependent on pH. The adsorption behaviour is consistent with the involvement of the “eastern” and “northern” patches of the plastocyanin molecules in their adsorption on the oxide surfaces that are differently charged depending on pH.     

Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

Summary In this paper a database of atomic residual charges has been constructed for all the molecular fragments defined previously in a combinatorial search of the Cambridge Structural Database. The charges generated for the atoms in each fragment are compared with charges calculated for whole molecules containing those fragments. The fragment atomic charges lie within 1 S.D. of the mean for 68%, and within 2 S.D. for 91%, of the atoms whose charges were computed for whole molecules. The actual charges on any atom are strongly influenced by the adjacent connected atoms. There is a large spread of atomic residual charge within the fragments database.     

Coulombic Basis for Relative Hydrogen-Bonding Basicities and Conformational Energies of Tertiary Amine Oxides and Phosphine Oxides

The structures, energies, and natural atomic charges of 2-dimethylaminophenol oxide, 2-Me₂N-(O)C₆H₄OH, and 2-dimethylphosphinylphenol, 2-Me₂P(O)C₆H₄OH, in three different conformations were computed at the ab initio MP2/6-31G* level. Computed natural charges indicate distributions of electron density in amine oxides and phosphine oxides that are quite different from what is normally assumed on the basis of the formal charges in the usual representations of these compounds. The charges on nitrogen and phosphorus in these compounds are typically computed to be approximately zero on nitrogen and +2 on phosphorus, and the oxygen is considerably more negative in the phosphine oxide than in the amino oxide. Electronegativity differences thus play a larger role and formal charges a smaller one in determining atomic charges in these compounds than is generally believed. Despite the more negative oxygen in phosphine oxides, amine oxides are computed to be considerably more basic when participating in hydrogen bonding. Calculations treating the computed natural charges on these six conformations as point charges for classical approximations of the coulombic energies support the idea that the quantum mechanically computed relative energies are largely determined by coulombic interactions.     

CRYSTAL STRUCTURE AND MORPHOLOGY OF NASCENT SAMPLES OF SYMMETRIC AROMATIC POLYESTERS I.POLY(P-PHENYLENE TEREPHTHALATE)

The morphology and crystal structure of poly(p-phenylene terephthalate) (PPT), prepared by confined thin film melt (CTFMP) and solution (CTFSP) and bulk solution polymerization, were characterized by transmission electron microscopy, electron diffraction and molecular modeling. The unit cell is monoclinic (P21/a space group) with parameters a =7.89, b = 5.49, c =12.65 A α= γ= 90°,β= 100.33°, density = 1.48 g/cm3, the a, b andβ values differing slightly from those reported previously in the literature. A degree of variation in relative intensities of hk0 reflections in, apparently, untilted [001] ED patterns was observed from a given sample, suggesting some variation in molecular packing. ED evidence was found for a second phase, with [001] appearing the same as for phase Ⅱ of the related poly(p-oxybenzoate) (PpOBA)polymer. CTFMP crystals polymerized above 220°C (up to 370°C) and CTFSP crystals polymerized at 300°C consisted of lamellae 100-200 A thick.