Comparison between Eulerian and Lagrangian semi-analytical models to simulate the pollutant dispersion in the PBL

In this work we display a numerical comparison, under statistical and computational point of view, between semi-analytical Eulerian and Lagrangian dispersion models to simulate the ground-level concentration values of a passive pollutant released from a low height source. The Eulerian approach is based on the solution of the advection–diffusion equation by the Laplace transform technique. The Lagrangian approach is based on solution of the Langevin equation through the Picard’s Iterative Method. Turbulence inputs are calculated according to a parameterization capable of generating continuous values in all stability conditions and in all heights of the Planetary Boundary Layer (PBL). Numerical simulations and comparisons show a good agreement between predicted and observed concentrations values. The comparison reveals the main advantages and disadvantages between the models.     

A high-resolution MAS NMR study on the potential catalysts Mo/HBeta for olefin metathesis: The interaction of Mo species with HBeta zeolite

The interfacial interaction of Mo species with the HBeta zeolite was studied by multinuclear MAS NMR, XRD and N₂ adsorption. As proved by the quantitative ²⁷Al MAS NMR, this interaction is so strong as to dealuminate the framework of HBeta, and leads to a new peak appearing at −14 ppm, which indicates the formation of crystalline Al₂(MoO₄)₃. This can also be detected by XRD measurements when the Mo loading is as high as 9.0 wt.%. The corresponding quantitative ²⁹Si and ¹H MAS NMR spectra show that the amount of silanols and Brønsted acidic sites decrease obviously with increasing Mo loading. This also reveals an interaction between Mo species and HBeta support through an oxygen bridge resulting from condensation with the hydroxyls on the support. At higher Mo loadings, the interaction is so strong that it results in an extraction of aluminum from the zeolite framework, and subsequently appearance of Al₂(MoO₄)₃ and loss of Brønsted acidic sites. These can be correlated to the low catalytic activity of Mo/HBeta in metathesis of ethylene and 2-butylene to propylene.     

Air‐stable and recoverable catalyst for copper‐catalyzed controlled/living radical polymerization of styrene; In situ generation of Cu(I) species via electron transfer reaction

Copper‐catalyzed controlled/living radical polymerization (LRP) of styrene (St) was conducted using the silica gel‐supported CuCl₂/N,N,N′,N′,N″‐pentamethyldiethylenetriamine (SG‐CuCl₂/PMDETA) complex as catalyst at 110 °C in the presence of a definite amount of air. This novel approach is based on in situ generation and regeneration of Cu(I) via electron transfer reaction between phenols and Cu(II). Sodium phenoxide or p‐methoxyphenol was used as a reducing agent of Cu(II) complexes in LRP. The number–average molecular weight, M_n,GPC, increases linearly with monomer conversion and agrees well with the theoretical values up to 85% conversion The molecular weight distribution, M_w/M_n, decreases as the conversion increases and reaches values below 1.2. The catalyst was recovered in aerobic condition and reused in copper‐catalyzed LRP of St. For the second run, the number–average molecular weights increased with monomer conversion and the polydispersities decreased as the polymerization proceeded and reached to the value <1.3 at 81% conversion. The recycled catalyst retained 90% of its original activity in the subsequent polymerization. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 77–87, 2006     

波罗的海运价指数与样本航线期租的协整关系研究

波罗的海运价指数BD I是综合反应干散货航运市场运价总水平的指标,在众多的运价指数中占有公认的主导地位。本文以BD I运价指数为研究对象,通过协整研究,证明了BD I运价指数与BC I4条样本航线期租价格之间稳定的联动关系,并且给出了它们的误差修正模型。     

40,48Ca+90,96Zr融合反应的动力学模型研究

应用改进的量子分子动力学模型,在严格挑选初始核考虑弹靶结构效应的基础上,研究了近垒和垒上融合反应^40,48Ca+^90,96Zr. 研究表明: 4个反应的理论计算截面与实验值很好符合; 丰中子反应⁴⁰Ca+⁹⁶Zr的垒下融合截面比其他3个反应有明显增强的现象.为了理解丰中子反应⁴⁰Ca+⁹⁶Zr与⁴⁰Ca+⁹⁰Zr相比垒下融合截面增强,而Ca+⁹⁶Zr垒下融合截面没有明显增强的原因, 进一步分析了484个反应的融合位垒,中子转移与融合位垒的关系、中子转移与Q值的关系,结果表明: 正反应Q值会引起核子(特别是中子)转移的增强,从而导致动力学融合位垒的下降和垒下融合截面增强.     

Entropic criterion for model selection

Model or variable selection is usually achieved through ranking models according to the increasing order of preference. One of methods is applying Kullback–Leibler distance or relative entropy as a selection criterion. Yet that will raise two questions, why use this criterion and are there any other criteria. Besides, conventional approaches require a reference prior, which is usually difficult to get. Following the logic of inductive inference proposed by Caticha [Relative entropy and inductive inference, in: G. Erickson, Y. Zhai (Eds.), Bayesian Inference and Maximum Entropy Methods in Science and Engineering, AIP Conference Proceedings, vol. 707, 2004 (available from arXiv.org/abs/physics/0311093)], we show relative entropy to be a unique criterion, which requires no prior information and can be applied to different fields. We examine this criterion by considering a physical problem, simple fluids, and results are promising.     

Structural studies on ruthenium(II) complexes used in interphase catalysis for the hydrogenation of ketones

Structural studies were performed on catalytically active ruthenium(II) complexes used in interphases, by means of XAFS spectroscopy. The EXAFS investigations indicate that the complexes retain their structural integrity when they are embedded on polysiloxane matrices to form stationary phase materials. The AXAFS studies reveal that the variations in the catalytic activity of the complexes with different ligands can be correlated to the differences in the electronic structure around the active ruthenium center. The EXAFS investigations show that, in asymmetric transfer hydrogenation reactions catalysed by ruthenium(II) complexes, the co‐catalyst plays a crucial role not only in enhancing the catalytic activity, but also in determining the structure of the intermediate species. Copyright © 2007 John Wiley & Sons, Ltd.     

激光对生物分子的共振激发作用

在生物分子的“谐”和“非谐”振子势模型的基础上，用量子力学讨论了激光对生物分子的共振激作用；并用之对激光的生物激活、诱变机理的“共振吸收”定性理论作一解析分析。