A new characteristic approach for incompressible thermo‐flow in Cartesian and non‐Cartesian grids

A virtual‐characteristic approach is developed for thermo‐flow with finite‐volume methodology in which a multidimensional characteristic (MC) scheme is applied along with artificial compressibility. To obtain compatibility equations and pseudo‐characteristics, energy equation is taken into account in the MC scheme. With this inherent upwinding of convective fluxes, no artificial viscosity is required even at high Reynolds numbers. Another remarkable advantage of the MC scheme lies in its faster convergence rate with respect to the averaging scheme that is found to exhibit substantial delays in convergence. As benchmarks, forced and mixed convections in a cavity and in flow over cylinder and between parallel plates are examined for a wide range of Reynolds, Grashof, and Prandtl numbers. The MC and averaging schemes are applied for simulation purposes. Results show the better performance of the MC scheme in forced and mixed convections. Results confirm the robustness of the MC scheme in terms of accuracy and convergence. Copyright © 2015 John Wiley & Sons, Ltd.     

Isobaric expansion coefficient and isothermal compressibility for a finite-size ideal Fermi gas system

Due to quantum size effects (QSEs), the isobaric thermal expansion coefficient and isothermal compressibility well defined for macroscopic systems are invalid for finite-size systems. The two parameters are redefined and calculated for a finite-size ideal Fermi gas confined in a rectangular container. It is found that the isobaric thermal expansion coefficient and isothermal compressibility are generally anisotropic, i.e., they are generally different in different directions. Moreover, it is found the thermal expansion coefficient may be negative in some directions under the condition that the pressures in all directions are kept constant.     

Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**

Phosphoester hydrolysis is an important chemical step in DNA repair. One archetypal molecular model of phosphoesters is para-nitrophenylphosphate (pNPP). It has been shown previously that the presence of molecular metal oxide [Mo₇O₂₄]⁶⁻ may catalyse the hydrolysis of pNPP through the partial decomposition of polyoxomolybdate framework resulting in a [(PO₄)₂Mo₅O₁₅]⁶⁻ product. Real-time monitoring of the catalytic system using electrospray ionisation mass spectrometry (ESI-MS) provided a glance into the species present in the reaction mixture and identification of potential catalytic candidates. Following up on the obtained spectrometric data, Density Functional Theory (DFT) calculations were carried out to characterise the hypothetical intermediate [Mo₅O₁₅(pNPP)₂(H₂O)₆]⁶⁻ that would be required to form under the hypothesised transformation. Surprisingly, our results point to the dimeric [Mo₂O₈]⁴⁻ anion resulting from the decomposition of [Mo₇O₂₄]⁶⁻ as the active catalytic species involved in the hydrolysis of pNPP rather than the originally assumed {Mo₅O₁₅} species. A similar study was carried out involving the same species but substituting Mo by W. The mechanism involving W species showed a higher barrier and less stable products in agreement with the non-catalytic effect found in experimental results.     

A note on compressive limiting for two‐material flows

In this short note we describe a simple extension to the multi‐material shock‐capturing algorithm presented in (J. Comput. Phys. 2007; 223 :262–297) that can be used to maintain sharp material interfaces. The method takes the form of an artificial compression which is designed so that the material indicator jumps across only a few cells but which does not excite physical instabilities in the flow. The advantages of the approach include its simplicity and flexibility in that it provides a parameter that effectively determines the captured interface thickness. Copyright © 2009 John Wiley & Sons, Ltd.     

Chemical data,ways and means,past and future

A brief outline of various data handling methods, from linear learning machines, principal component analysis, experimental design, and modeling to visualization, optimization, and validation together with a personal view on the historical development of the use of these methods, is given. Some future trends in handling chemical data are proposed as well. Copyright © 2014 John Wiley & Sons, Ltd.     

Probe Design for the Effective Fluorescence Imaging of Intracellular RNA

Over the past two decades, the spatiotemporal analysis of fluorescently labeled single RNA species has provided a broad insight into the synthesis, localization, degradation, and transport of RNA. To elucidate the dynamic behavior of functional RNAs in living cells, researchers throughout the world have proposed numerous fluorometric strategies for intracellular RNA imaging. Because, like most other biological molecules, RNA is intrinsically nonfluorescent, the development of methods for the labeling of RNAs of interest with fluorescent molecules is essential. Several artificial tag sequences have been attached onto the 3′ end of target RNAs and used as scaffolds for interacting with their fluorescent counterparts. In this Personal Account, we focus on the methods that have been developed to show how RNAs expressed in cells can be labeled and visualized by fluorescent proteins, small molecules, or nucleic acids. Each of these methods is designed to increase the sensitivity and specificity for imaging or to decrease the background fluorescence.     

Molecular Hydrogels with Esterase-like Activity

The development of molecular hydrogels that can be applied for mimicking bioactive molecules attracts extensive interests of researchers in fields of self‐assembly. In this study, we reported on several molecular hydrogels based on naphthylacetic acid‐peptides containing L‐histidine formed by the heating‐cooling process. All hydrogels exhibited higher activity to hydrolyze 4‐nitrophenyl acetate (4‐NPA) than the free L‐histidine probably due the high density of L‐histidine residue at the surface of self‐assembled nanofibers. To calculate the 4‐NPA hydrolysis rates, the Michaelis‐Menten enzyme kinetics model was made. Among these gels, the gel of Nap‐GFFYGHY possesses the highest enzyme activity of making the ester bond cleavage, which is approximately 25 times higher than that of the control (free L‐histidine and Nap‐GFFYGYY). These results indicate that molecular hydrogels with self‐assembled nanofibers have great potential for the generation of self‐assembled multivalent materials.     

不饱和聚酯型人造大理石研究进展

综述了不饱和聚酯型人造大理石的研究进展;回顾了人造大理石的研究现状,指出了其制备研究中存在的性能及工艺缺陷;分析了填料种类、混合填料粒径、黏结剂及制备工艺对人造大理石强度、韧性、斑印及吸水率等性能的影响,并就未来聚酯型人造大理石的性能改进及工艺优化进行了展望.