The structure of wermlandite, [Mg7(Alo.57Feo.43h(OH)ls]2+ [(CaO.6' Mgo.4) (S04h(H20)u]2has been determined and refined to an R value of 7.2 % based on 779 symmetry-independent reflections, of which 224 are unobserved (weighted R=6.1%). The cell dimensions are a=b=9.303(3), c=22.57(1) A, the space group is pjc1 with Z=2 ~nd Dx=1.96 cm-3. The double layer structure ofwermlandite is similar to tho...

Powdery calcium carbonates, predominantly calcite and aragonite, with planar defects and cation-anion mixed surfaces as deposited on low-carbon steel by magnetic water treatment (MWT) were characterized by X-ray diffraction, electron microscopy, and vibration spectroscopy. Calcite were found to form faceted nanoparticles having 3x (01̄14) commensurate superstructure and with well-developed {112̄0...

We employ UML generalization features in order to describe multi-level metamodels and their connections. The basic idea is to represent several metamodel levels in one UML and OCLmodel and to connect the metamodels with (what we call) a superstructure. The advantage of having various levels in one model lies in the uniform handling of all levels and in the availability of OCL for constraining m...

This paper addresses the synthesis and optimization of crystallization processes for pxylene recovery for systems with feed streams of high concentration, a case that arises in hybrid designs where the first step is commonly performed by adsorption. A novel superstructure and its corresponding mixed-integer nonlinear programming (MINLP) model are proposed. The distinct feature of this superstru...

Recent experimental STM studies for the adsorption of Au/Ni(111) display a broken symmetry in the obtained STM pictures. Therefore, we have studied the adsorption phenomena of Au on Ni(111) using the Density Functional Theory, employing a plane wave basis set. To solve the Kohn-Sham equations, we have used the Vienna ab-initio simulation package (VASP). We have concentrated on the investigation...

Friction between a nanoscale tip and a reconstructed Au(111) surface is investigated both by atomic force microscopy (AFM) and molecular statics calculations. Lateral force AFM images exhibit atomic lattice stick–slip behavior with a superstructure corresponding to the herringbone reconstruction pattern. However, the superstructure contrast is not primarily due to variations in the local fricti...

The manual determination of chemical reaction networks (CRN) and reaction rate equations is cumbersome and becomes workload prohibitive for large systems. In this paper, a framework is developed that allows an almost entirely automated recovery of sets of reactions comprising a CRN using experimental data. A global CRN structure is used describing all feasible chemical reactions between chemica...