Sequence-specific self-sorting of the binding sites of a ditopic guest by cucurbituril homologues and subsequent formation of a hetero[4]pseudorotaxane

Ties us together: The selectivity and recognition behavior of cucurbit[n]uril (CB[n]) homologues (n = 6,7,8) towards a ditopic guest containing two distinct binding sites is explored. CB6, CB7, and CB8 recognize and self-sort the binding sites according to their size, shape, and chemical nature. In the presence of both CB6 and CB8 a hetero[4]pseudorotaxane is formed. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA

Data for: The effect of atomic concentration on the structural evolution of Zr100-xCox alloys during rapid solidification process

Processed and unprocessed data related to the Zr-Co alloy was added

Molecular dynamics study of the ternary Cu50Ti25Zr25 bulk glass forming alloy

The structure and thermodynamic properties of a ternary Cu50Ti25Zr25 metallic glass forming alloy in solid-liquid to glass phases were studied using molecular dynamics (MD) method based on tight-binding (TB) potentials. An atomic description of the melting, glass formation and crystallization process has been analyzed using different heating and cooling rates. The computed Glass Forming Ability (GFA) parameters are in good agreement with experimental data. The structure analysis of the Cu50Ti25Zr25 based on molecular dynamics simulation will be also presented and compared with available MD results. We have also discussed the crystallization transition with two different interatomic potentials used in this wor

Liquid -to-glass transition in bulk glass-forming Cu55-xZr45Agx alloys using molecular dynamic simulations

We report results from molecular dynamics (MD) studies concerning the microscopic structure of the ternary, bulk metallic glass-forming Cu55-x Zr45Agx (x=0,10,20) alloys using tight-binding potentials. Understanding of the nature of Glass Forming Ability (GFA) of studied alloys, GFA parameters, glass transition temperature (T-g), melting temperature (T-m), reduced glass transition temperature (T-g/T-m), the supercooled liquid region and other parameters were simulated and compared with experiments. The computed pair distribution functions reproduce well experimental x-ray data of Inoue and co-workers. Structure analysis of the Cu-Zr-Ag alloy based on MD simulation will be also presente

Data for: The effect of atomic concentration on the structural evolution of Zr100-xCox alloys during rapid solidification process

Processed and unprocessed data related to the Zr-Co alloy was added.THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOV

Thermodynamic and dynamical properties and structural evolution of binary Zr80Pt20 metallic liquids and glasses: Molecular dynamics simulations

The structural evolutions and thermodynamic and dynamical properties of binary Zr80Pt20 metallic liquid and glass have been studied by classical molecular dynamics simulations. The calculated pair distribution functions at different temperatures agree well with the theoretical and the experimental results. The local atomic ordered structures of liquids and glasses have been characterized by the Honeycutt-Andersen index and Voronoi tessellation. High fractions of Pt-centered full icosahedra clusters (Z12) and Zr-centered icosahedra-like clusters (Z13-Z15) have been detected in both supercooled liquids and glasses, which are likely to be responsible for glass formation in Zr80Pt20 systems. Most of the Pt-centered clusters in the system are icosahedra, suggesting that the presence of Pt promotes the glass-forming ability. The critical temperature of the liquid Zr-Pt system is similar to 1025.42 K from the transport properties using mode coupling theory. At temperatures near the critical value, there is a dynamic crossover. These results show that the molecular dynamics results provide a powerful approach to obtain detailed chemical and topological ordering of metallic glasses and liquids when compared with experimental and theoretical results in the literature