Comparison of the RANS and PDF methods for air-particle flows

Two simulation methods, namely Reynolds-Averaged Navier–Stokes (RANS) equations, and Probability Distribution Function (PDF) are currently widely used for the modeling of multiphase flows. These two approaches are supplemented with appropriate closure equations that take into account all the pertinent forces and interaction effects on the solid particles, such as: particle–turbulence interactions; turbulence modulation; particle–particle interactions; particle–wall interactions; gravitation, drag and lift forces. The two methods have been used in order to simulate the turbulent particulate flow in upward pipes. The flow domain in all cases was a cylindrical pipe and the computations were carried for upward pipe flow. Monodisperse as well as polydisperse mixtures of particles have been considered. In general, the average velocity results obtained from the two methods are in close agreement, because the methods predict well the average velocity distribution of the carrier fluid as well as the solids. Thus, the differences in the average axial velocities predicted by the methods are not substantial. Differences in the turbulence intensity are more significant. A comparison of the numerical results obtained shows the relative importance of retaining the diffusion terms in both the axial and radial directions in the RANS method. Also the comparisons of the results show the relative effect of the lift forces in the distribution of solid particles.     

自交联型含氟丙烯酸酯共聚物的合成与表征

含氟丙烯酸酯;自交联;无皂乳液;接触角滞后     

熔体生长水杨酸苯脂晶体的形貌

在实验上用实时观察法和Kyropoulos技术生长水杨酸苯脂单晶,研究晶体形貌随过冷度的变化关系。在理论上采用Hartman-Perdok的PBC方法,分析水杨酸苯脂单晶形貌和晶体结构的关系。应用木原的核心势能模型,扩展了PBC理论。解析的晶体形貌与实时观察法得到的晶体形貌相当一致。 关键词：     

General model for water monomer adsorption on close-packed transition and noble metal surfaces

Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the H2O 1b(1) delocalized molecular orbital with surface wave functions.     

Comparative regression analysis coupled with rational verification for forecasting night cooling

A set of linear regression equations has been developed for forecasting night-time minimum temperatures. The predictors used in each regression are the dry-bulb and wet-bulb temperatures recorded at various times during the day. This set of regression equations can be used to begin estimating the expected minimum temperature early in the day and then update the estimate in the course of the day. It is shown that these regression equations are quite insensitive to small deviations in the input data and some special cases are discussed. The usefulness of simple or multiple regression is also examined. Under certain conditions, linear regression on hygrometrically derived humidity parameters have been transformed into non-linear expressions of dry and wet-bulb temperatures. It is shown by an example that these non-linear relationships may fit the data equally as well as the linear relationships. Comparative verification of the scheme has shown that successive updating of the predicted minimum temperature has certain advantages. Questions associated with the representativeness of the data base are also discussed. The effect of the turbulent mixing by the wind on the night cooling is incorporated in the scheme as a further upgrading of the method.     

To wet or not to wet? Dispersion forces tip the balance for water ice on metals

Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable.     

Expedient Route to the functionalized calyciphylline A-type skeleton via a Michael addition-RCM strategy

An efficient, robust, and scalable strategy to access the functionalized core of calyciphylline A-type alkaloids has been developed starting from commercially available 3-methylanisole. Key features of this approach are an intramolecular Michael addition/allylation sequence and a ring-closing metathesis step.     

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc

Ordinary water ice forms under ambient conditions and has two polytypes, hexagonal ice (Ih) and cubic ice (Ic). From a careful comparison of proton ordering arrangements in Ih and Ic using periodic density functional theory (DFT) and diffusion Monte Carlo (DMC) approaches, we find that the most stable arrangement of water molecules in cubic ice is isoenergetic with that of the proton ordered form of hexagonal ice (known as ice XI). We denote this potential new polytype of ice XI as XIc and discuss a possible route for preparing ice XIc.