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Dynamic Calculation (dynamic + calculation)
Selected AbstractsFlow and mass transfer of fully resolved bubbles in non-Newtonian fluidsAICHE JOURNAL, Issue 7 2007Stefan Radl Abstract In this work, high-resolution 2-D numerical simulations were performed on the motion of deformable bubbles in non-Newtonian fluids and the associated mass transfer. For that purpose, we have implemented a semi-Lagrangian advection scheme and improved the fluid dynamic calculation by the usage of implicit algorithms. Non-Newtonian fluids are described by generalized Newtonian as well as viscoelastic model fluids. As shear-thinning model we use a Power-Law and a Carreau-Yasuda model, the viscoelastic fluid simulations are based on an Upper-Convected Maxwell model combined with a recently introduced model for the evolution of the effective shear rate. The mathematical challenges arising from the hyperbolic nature of the resulting set of equations are addressed by inclusion of artificial diffusion in the stress equation. In our work, it was found that shear thinning effects have impact on collision rates, and therefore, may influence coalescence of bubbles in non-Newtonian liquids. Furthermore, for the first time, concentration fields of dissolved gas in viscoelastic fluids are presented. The study shows that the fluid elasticity plays a major role for bubble rise velocity, and therefore, mass transfer. As the wake dynamics differ significantly from that in Newtonian liquids, abnormal mixing characteristics can be expected in the bubbly flow of viscoelastic fluids. © 2007 American Institute of Chemical Engineers AIChE J, 2007 [source] On the Production of Polyolefins with Bimodal Molecular Weight and Copolymer Composition Distributions in Catalytic Gas-Phase Fluidized-Bed ReactorsMACROMOLECULAR THEORY AND SIMULATIONS, Issue 8 2007Christos Chatzidoukas Abstract A comprehensive mathematical model is developed for the dynamic calculation of the molecular distributed properties (i.e. MWD and CCD) in a gas-phase, catalytic, ethylene-1-butene copolymerization, FBR, taking into account the various kinetic, micro- and macroscopic phenomena in the reactor. The effects of the two single-site catalyst mass fractions and reactor operating conditions on the production of polyolefins with ,tailor-made' bimodal molecular properties are investigated. It is shown that PE grades with either a bimodal MWD or CCD can be produced in a single FBR, using a mixture of two single-site catalysts under properly selected operating conditions. [source] Organo-vermiculite structure ordering after PVAc introductionPHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 6 2007yna Simha Martynková Abstract Natural vermiculite served as a host for intercalation with quaternary ammonium salt (QUAT) followed by in-situ polymerization of polyvinyl acetate (PVAc). We studied the structural changes of organo-vermiculite and its PVAc nanocomposite with the help of X-ray diffraction analysis. The mean crystallite size of PVAc nanocomposite is double compared to that of organo-vermiculite and its distribution of crystallite sizes presents a broader region but more uniform values than the curve calculated for organo-vermiculite. Molecular dynamic calculation proved a monolayer arrangement of QUAT guests and a bilayer-like system of guest organic molecules in the vermiculite gallery. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Conformational study on glycosylated asparagine-oligopeptides by NMR spectroscopy and molecular dynamics calculationsJOURNAL OF PEPTIDE SCIENCE, Issue 8 2005Stefania Mazzini Abstract The conformational properties of the homo oligomers of increasing chain length Boc-(Asn)n -NHMe (n = 2, 4, 5), (GlcNAc-,-Asn)n -NHMe (n = 2, 4, 5, 8) and Boc-[GlcNAc(Ac)3 -,-Asn]n -NHMe (n = 2, 4, 5) were studied by using NOE experiments and molecular dynamic calculations (MD). Sequential NOEs and medium range NOEs, including (i,i+2) interactions, were detected by ROESY experiments and quantified. The calculated inter-proton distances are longer than those characteristic of ,-turn secondary structures. Owing to the large conformational motions expected for linear peptides, MD simulations were performed without NMR constraints, with explicit water and by applying different treatments of the electrostatic interactions. In agreement with the NOE results, the simulations showed, for all peptides, the presence of both folded and unfolded structures. The existence of significant populations of ,-turn structures can be excluded for all the examined compounds, but two families of structures were more often recognized. The first one with sinusoidal or S-shaped forms, and another family of large turns together with some more extended conformations. Only the glycosylated pentapeptide shows in vacuo a large amount of structures with helical shaped form. The results achieved in water and in DMSO are compared and discussed, together with the effect of the glycosylation. Copyright © 2005 European Peptide Society and John Wiley & Sons, Ltd. [source] Raman phonons and Raman Jahn,Teller bands in perovskite-like manganitesJOURNAL OF RAMAN SPECTROSCOPY, Issue 10 2001Milko N. Iliev The perovskite-like manganites R1,xAxMnO3, where R is a trivalent rare earth or Y and A is a divalent alkaline earth element, are characterized by a strong interplay of magnetism, electric transport and crystallographic distortion. At doping levels 0.15 < x < 0.45 the materials exhibit colossal magnetoresistance near the concomitant ferromagnetic and insulator,metal transitions. At a fractional doping level, such as x = 0.5, the crystallographic and magnetic environment is strongly modified and charge ordering between Mn3+ and Mn4+ or phase separation takes place. In this work, the polarized Raman spectra of the orthorhombic and rhombohedral phases of parent RMnO3 compound were analyzed in close comparison with results of lattice dynamic calculations. We argue that the strong high-wavenumber bands between 400 and 700 cm,1, which dominate the Raman spectra of rhombohedral RMnO3 and magnetoresistive La1,xAxMnO3 are not proper Raman modes for the R3c or Pnma structures. Rather, the bands are of phonon density-of-states origin and correspond to oxygen phonon branches activated by the non-coherent Jahn,Teller distortions of the Mn3+O6 octahedra. The reduction of these bands upon doping of La1,xAxMnO3 and their disappearance in the ferromagnetic metallic phase support the model. The variation with temperature of the Raman spectra of La0.5Ca0.5MnO3 is also discussed. The results give a strong indication for charge and orbital ordering and formation of superstructure at low temperatures. Copyright © 2001 John Wiley & Sons, Ltd. [source] | ||||||||||