Structure inhomogeneities of medium-range order in fluorozirconate glasses

Images of cleaved surfaces were obtained for 53ZrF₄-20BaF₂-4LaF₃-3AlF₃-20NaF (ZBLAN) glasses and fused quartz using an NTMDT atomic force microscope. It is shown that the scatter of particle size depends on the cooling rate and is 21–48.5 Å for the cleaved surface of ZBLAN glass obtained by very fast cooling and 68–172 Å for the cleaved surface of ZBLAN after slow cooling. For cleaved fused quartz, the range is 25-18 Å.     

聚乙二醇在高真空条件下的单链弹性

在过去二十年间，高分子的单链弹性已经得到了广泛的研究.然而由于环境和高分子之间往往有着复杂的相互作用，实验中很难得到高分子在严格无扰状态下的单链弹性（即本征弹性）.为此，利用单分子力谱技术研究了高真空条件下聚乙二醇（PEG）的单链弹性.结果表明，由于高真空条件下溶剂分子的干扰被消除，PEG在这一准无扰状态下呈现其本征弹性.在非极性有机溶剂中，由于溶剂分子和PEG之间只有微弱的范德华力作用，PEG表现出和高真空中基本一致的弹性.然而，在不同环境中，力曲线的低力区（F<100 pN）存在着细微的差异.这一现象可归因于不同条件下基底与PEG链之间的吸附力不同.采用的高真空力谱可用于研究其他高分子单链在准无扰状态下的本征弹性.     

Preparation of poly(N‐ethyl methacrylamide) particles via an emulsion/precipitation process: The role of the crosslinker

Monodisperse, thermosensitive poly(N‐ethyl methacrylamide) microgel particles were prepared by the batch precipitation/emulsion polymerization of water‐soluble N‐ethyl methacrylamide and the hydrophobic crosslinker ethylene glycol dimethacrylate initiated by potassium persulfate. Particular attention was paid to the effect of the crosslinker agent on the polymerization process (kinetics, conversion, and water‐soluble oligomer content). Particles were characterized in terms of their size distribution and swelling capacity. A polymerization mechanism for the water‐soluble monomer and non‐water‐soluble crosslinker is proposed and discussed on the basis of a combination of both emulsion and precipitation polymerization processes. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 1808–1817, 2002     

Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations

An early rejection scheme for trial moves in adiabatic nuclear and electronic sampling Monte Carlo simulation (ANES-MC) of polarizable intermolecular potential models is presented. The proposed algorithm is based on Swendsen–Wang filter functions for prediction of success or failure of trial moves in Monte Carlo simulations. The goal was to reduce the amount of calculations involved in ANES-MC electronic moves, by foreseeing the success of an attempt before making those moves. The new method was employed in Gibbs ensemble Monte Carlo (GEMC) simulations of the polarizable simple point charge-fluctuating charge (SPC-FQ) model of water. The overall improvement in GEMC depends on the number of swap attempts (transfer molecules between phases) in one Monte Carlo cycle. The proposed method allows this number to increase, enhancing the chemical potential equalization. For a system with 300 SPC-FQ water molecules, for example, the fractions of early rejected transfers were about 0.9998 and 0.9994 at 373 and 423 K, respectively. This means that the transfer moves consume only a very small part of the overall computing effort, making GEMC almost equivalent to a simulation in the canonical ensemble.     

Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach

Molecular dynamics simulations have been carried out on different perfluoroalkyl methacrylates to predict their densities. Density calculations on selected perfluoroalkyl methacrylates have been performed using molecular dynamics in the NPT ensemble by employing COMPASS force field. The calculated density values compared quite well with the experimental data reported in the literature.     

Adsorption of water molecules in slit pores

We report molecular dynamics (MD) simulations on the adsorption of water in attractive and repulsive slit pores, where the slit and a bulk region are in contact with each other. Water structure, surface force and adsorption behavior are investigated as a function of the overall density in the bulk region. The gas–liquid transition in both types of pores occurs at similar densities of the bulk region.     

二氧化硅胶体晶体组装形貌研究

用原子力显微镜表征了二氧化硅胶体晶体的组装,探讨了二氧化硅微球用自然沉降法、抽滤法、溶剂挥发法组装时的组装行为,同时讨论了不同颗粒表面电位、不同溶剂介质及不同温度对其组装结果的影响。结果表明,颗粒表面电位是影响二氧化硅胶体晶体有序组装的重要因素之一。文中总结了最优的介质组成和温度条件,指出溶剂挥发法是较优的二氧化硅胶体晶体组装方法,其方法操作简单、周期短、得到的胶态晶体质量高,能在较大面积内高度有序。     

Electron density distribution in potassium bis -(carbonato)cuprate(II)

The electron density distribution in potassiumbis-(carbonato)cuprate(II) has been analyzed using x-ray diffraction data from an earlier structure determination. While the copper-ligand geometry is close to square planar the deformation density near the metal is strongly asymmetric. There are local maxima near the copper atom along the line of the Cu-K vectors. These resemble features found in corresponding regions in normal length metal-metal bonds. The observation is consistent with the long range nature of the Coulomb potential associated with the potassium ion.