On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture

The effect of treating explicitly the coulombic and polarization interactions is investigated through the calculation of the coexistence curve of the pentane-H₂S binary mixture. In this work, potential models have been developed for hydrogen sulphide and pentane, which include electrostatic sites—estimated from ab initio calculations—and polarizable sites—estimated from experimental data—in addition to Lennard-Jones sites. Compared to existing models, these new models have the same number of fitting parameters to experimental thermodynamic data. They are shown to correctly describe the coexistence curve of the pure compounds. When applied to the case of mixtures, together with Lorentz-Berthelot combining rules, they allow one to obtain a more accurate prediction of the coexisting compositions of the mixture. Furthermore, it is shown that the interaction energy in this kind of mixture cannot be properly described by using effective potential models usually considered for pure compounds.     

Deposition and diffusion of size-selected (Ag400+) clusters on a stepped graphite surface

400 clusters on a stepped graphite surface by a combination of scanning electron microscopy experiments and computer simulations (molecular dynamics and Monte Carlo methods). We find that the shape of the clusters is only partially deformed by the impact with the surface, moreover the clusters do not create surface defects upon landing, and so are able to diffuse freely over the surface. Many clusters are found to become trapped at surface steps, where their mobility is reduced by the higher binding energy. Exploring the 1-D diffusion of clusters along the steps reveals the low mobility for larger islands, as well as the importance of defects on the step (for example kinks), which trap the mobile clusters. Received: 9 April 1998/Accepted: 25 August 1998     

在硅胶表面制备牛血红蛋白分子印迹聚合物

采用表面印迹法, 以乙烯基三甲氧基硅烷修饰的硅胶为载体, 丙烯酰胺为功能单体, N,N-亚甲基双丙烯酰胺为交联剂, 并将改性聚乙烯醇(PVA)作为辅助识别聚合物链(ARPCs)引入聚合体系中, 制备了牛血红蛋白分子印迹聚合物(MIP). 实验使用红外光谱分析了改性PVA的结构特征, 用扫描电镜(SEM)观察MIP的表面形貌, 考察了ARPCs的含量对MIP吸附性能的影响. 吸附动力学实验研究表明, 聚合体系中ARPCs的引入使MIP对模板牛血红蛋白(BHb)的吸附量明显提高|十二烷基磺酸钠-聚丙烯酰胺凝胶电泳(SDS-PAGE)结果显示, MIP对BHb的特异性吸附能力明显提高.     

TRANSFER MECHANISM OF QUININE DRUG ACROSS THE OIL/WATER (O/W) INTERFACE

The transfer phenomena of quinine drug at the aqueous 1,2- dichloroethane (DCE)interface have been studied by the current- scanning polarography. The relationships be-tween the wave height and pH of aqueous phase, concentration of quinine as well as therate of water drop are discussed. The effect of supporting electrolyte, buffer solution andthe nature of organic solvent on the polarographic wave is studied. The transfer char-acteristics of quinine in aqueous phase and in organic phase are compared, The mono- pro-tonated and diprotonated quinines can both transfer at the interface so as to produce twopolarographic waves. The transfer process of quinine at the interface is simultaneouslycontrolled by diffusion and reestablishment of the disturbed protonated equilibrium ofquinine. A further investigation is made by chronopotentiometry. On the basis of thetheoretical analysis, the formulae of the limiting current are derived and discussed. Thetheoretical results are in agreement with the experimental ones.     

Gamma induced changes in Makrofol/CdSe nanocomposite films

We applied an ex-situ casting procedure to prepare a nanocomposite (NCP) from Makrofol polycarbonate (PC) and CdSe nanoparticles. The CdSe nanoparticles were prepared by a thermolysis procedure in the presence of N₂ gas flow. Rietveld refinement of x-ray data illustrated that the CdSe adopts a cubic zinc blend structure of 6.057 Å lattice parameter and 2 nm typical grain size. Samples from the prepared NCP were exposed to γ dosages (20 kGy-250 kGy). The modifications induced in the NCP films owing to γ dosages have been studied. The γ irradiation (50 kGy-250 kGy) causes crosslinks that reduce the optical bandgap from 4.15 eV to 3.81 eV, associated with an increase in dielectric parameters and refractive index. This is attributed to an increase in the mass fraction of the disordered regions as specified by x-ray diffraction. The PC-CdSe NCP was found to have a reaction to color modification which makes it suitable for saleable reproduction on a printing press.