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  • Artikel  (409)
  • 2015-2019  (409)
  • 2015  (409)
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  • Artikel  (409)
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  • 2015-2019  (409)
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  • 1
    Publikationsdatum: 2015-12-27
    Beschreibung: In this work, we propose a new methodology for mixture design. By projecting the problem on the space of individual component properties, the methodology exploits a natural problem decomposition and capitalizes on fast methods for pure compound design and mixture fraction design. We demonstrate the proposed methodology through application to two illustrative examples and then to two problems from the mixture design literature concerning the purification of ibuprofen. In all cases, the proposed approach finds optimal solutions while exploring a small number of feasible molecular structures. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 2
    Publikationsdatum: 2015-12-26
    Beschreibung: We address the issue of state estimation of an aggregation process through (i) using model reduction to obtain a tractable approximation of the governing dynamics, and (ii) designing a fast moving-horizon estimator for the reduced-order model. We first use the method of moments to reduce the governing integro-differential equation down to a nonlinear ordinary differential equation (ODE). This reduced-order model is then simulated for both batch and continuous processes and the results are shown to agree with constant Number Monte Carlo (cNMC) simulation results of the original model. Next, the states of the reduced order model are estimated in a Moving Horizon Estimation (MHE) approach. For this purpose we first employ Carleman linearization and represent the nonlinear system in a bilinear form. This representation lessens the computation burden of the estimation problem by allowing for analytical solution of the state variables as well as sensitivities with respect to decision variables. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 3
    Publikationsdatum: 2015-12-25
    Beschreibung: This paper presents the development and performance characterization of a new differential pressure-based flow meter for human breath measurements. The device, called a “Confined Pitot Tube”, is comprised of a pipe with an elliptically-shaped expansion cavity located in the pipe center, and an elliptical disk inside the expansion cavity. The elliptical disk, named Pitot Tube, is exchangeable, and has different diameters, which are smaller than the diameter of the elliptical cavity. The gap between the disk and the cavity allows the flow of human breath to pass through. The disk causes an obstruction in the flow inside the pipe, but the elliptical cavity provides an expansion for the flow to circulate around the disk, decreasing the overall flow resistance. We characterize the new sensor flow experimentally and theoretically, using Comsol Multiphysics® software with laminar and turbulent models. We also validate the sensor, using inhalation and exhalation tests and a reference method. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 4
    Publikationsdatum: 2015-12-25
    Beschreibung: A systematic global optimization based process synthesis framework is presented to determine the most profitable processes to produce aromatics from natural gas. Several novel, commercial, and/or competing technologies are modeled within the framework, including methanol-to-aromatics, toluene alkylation with methanol, selective toluene disproportionation, and toluene disproportionation and transalkylation with heavy aromatics, among others. We propose a stand-alone chemicals facility: the main products are aromatics with allowable by-products of gasoline, liquefied petroleum gas, and electricity. Several case studies are discussed that produce varying ratios of para-, ortho-, and meta-xylene across multiple refinery capacities. The results indicate that utilizing natural gas for the production of aromatics is profitable with net present values as high as $3800 MM dollars and payback periods as low as 6 years. The required investment for these refineries represents as much as a 65% decrease compared to published estimates of similar coal-based capacity plants. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 5
    Publikationsdatum: 2015-12-25
    Beschreibung: Interest in functional soft matter with stimuli-responsive wettability has increasingly intensified in recent years. From the chemical product engineering viewpoint, this study aims to fabricate reversible pH-responsive polymeric surfaces with controllable wettability using [poly(2,2,3,4,4,4-hexafluorobutyl methacrylate)-block- poly(acrylic acid) (PHFBMA- b -PAA)] block copolymers. To attain this aim, three block copolymers with different PAA segment lengths were synthesized for the first time through Cu(0)-mediated reversible-deactivation radical polymerization and hydrolysis reaction. pH-induced controllable wettability was achieved by spin-coating the resulting block copolymers onto silicon wafers. Results showed that the pH-responsive wetting behavior was introduced by incorporating the PAA block, and that the responsiveness of as-fabricated surfaces was greatly influenced by PAA content. All three evolutions of water contact angle with pH shared a similar inflection point at pH 5.25. Furthermore, on the basis of the wetting properties and mechanism understanding, the application of copolymer coated meshes in layered water/oil separation was exploited. Given their superhydrophilicity and underwater superoleophobicity, PHFBMA 70 - b -PAA 148 and PHFBMA 70 - b -PAA 211 coated stain steel meshes (SSMs) can efficiently separate water from different mixtures of organic solvent and water with high flux. However, considering long-term use, the PHFBMA 70 - b -PAA 148 coated SSM with good stability may be the best copolymer for water/oil separation. Therefore, a coordination of structure, composition, and functionality was necessary to enable practical applications of the functional materials. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 6
    Publikationsdatum: 2015-12-24
    Beschreibung: In this work, ethanediamine (EDA)-modified zeolitic imidazolate framework (ZIF)-8 particles (ZIF-8-NH 2 ) is synthesized and incorporated in the polyvinylalcohol (PVA) matrix to fabricate novel PVA/ZIF-8-NH 2 mixed matrix membranes (MMMs) for pervaporation dehydration of ethanol. The PVA/ZIF-8-NH 2 MMMs exhibit enhanced membrane homogeneity and separation performance because of the higher hydrophilicity and restricted agglomeration of the particles, as compared to corresponding MMMs loaded with unmodified particles. The effect of ZIF-8-NH 2 loading in the MMMs is studied and the MMM with a 7.5 wt% ZIF-8-NH 2 loading shows the best pervaporation performance for ethanol dehydration at 40 o C. Various characterization techniques (FTIR, SEM, contact angle, sorption test, etc) are employed to investigate the MMMs loaded with ZIF-8 and ZIF-8-NH 2 particles. The impact of operation conditions on pervaporation performance is also carried out. The performance benchmarking shows that the MMMs have superior separation factors and comparable flux to most other PVA hybrid membranes. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 7
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    Unbekannt
    Wiley-Blackwell
    Publikationsdatum: 2015-12-24
    Beschreibung: Cover illustration. The cover shows a collage of images from the CCSI Toolset and the NETL Chemical Looping Reactor with CO 2 molecules in the foreground. Collage was created by Stephen T. Anderson, NETL. 10.1002/aic.15066
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 8
    facet.materialart.
    Unbekannt
    Wiley-Blackwell
    Publikationsdatum: 2015-12-24
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 9
    Publikationsdatum: 2015-12-24
    Beschreibung: The paper reports on the kinetic modeling of Fischer-Tropsch Synthesis on an iron catalyst starting from experimental data collected in a spinning basket reactor and proceeding through the Single Event approach to limit the number of independent parameters. The elementary steps are based on the carbide mechanism with hydrogen assisted CO insertion and CH 2 as the growth monomer. The evolution with the chain length of alkane-, alkene- and alcohol-selectivities in the synthesis product and their exponential-like behavior is fundamentally generated by accounting for the effect of the structure of reactants and transition state intermediates on the rate coefficients. The olefin readsorption is included in the model but its influence on the product distribution is found to be negligible. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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  • 10
    Publikationsdatum: 2015-12-24
    Beschreibung: A consistent set of 32 group additive values is determined for the Arrhenius parameters of carbon-centered radical addition to oxygenates and the reverse β -scission of oxygenate compounds, covering a wide temperature range (300-2500 K). These values are derived based on a training set of 66 reactions for which the Arrhenius parameters are calculated using the CBS-QB3 method in the high-pressure limit, including corrections for hindered internal rotation. The accuracy of the model is established by comparing model predictions with an ab initio validation set containing 24 reactions. The mean factor of deviation between the group additively calculated and the ab initio rate coefficients is 3, for both radical additions and β -scissions. Therefore, the developed group additive model, constituting an extension of the existing model for carbon-centered radical additions and β -scissions of hydrocarbons, can be safely applied for an accurate prediction of kinetics of the corresponding reactions involving oxygenate compounds. This article is protected by copyright. All rights reserved.
    Print ISSN: 0001-1541
    Digitale ISSN: 1547-5905
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Standort Signatur Einschränkungen Verfügbarkeit
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