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  • Articles  (21)
  • adsorption  (21)
  • Springer  (21)
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  • International Union of Crystallography
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  • Articles  (21)
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  • Springer  (21)
  • American Meteorological Society
  • American Physical Society (APS)
  • International Union of Crystallography
  • Springer Nature
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  • 2020-2024
  • 2000-2004  (10)
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  • 1
    Electronic Resource
    Electronic Resource
    Molecular simulation of binary mixture adsorption in buckytubes and MCM-41 (1996)
    Springer
    Adsorption 2 (1996), S. 23-32 
    Details
    ISSN: 1572-8757
    Keywords: GCMC ; DFT ; adsorption ; MCM-41 ; buckytube ; simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract MCM-41 and buckytubes are novel porous materials with controllable pore sizes and narrow pore size distributions. Buckytubes are carbon tubes with internal diameters in the range 1–5 urn. The structure of each tube is thought to be similar to one or more graphite sheets rolled up in a helical manner. MCM-41 is one member of a new family of highly uniform mesoporous silicate materials produced by Mobil, whose pore size can be accurately controlled in the range 1.5–10 nm. We present grand canonical Monte Carlo (GCMC) simulations of single fluid and binary mixture adsorption in a model buckytube, and nonlocal density functional theory (DFT) calculations of trace pollutant separation in a range of buckytubes and MCM-41 pores. Three adsorbed fluids are considered; methane, nitrogen and propane. The GCMC studies show that the more strongly adsorbed pure fluid is adsorbed preferentially from an equimolar binary mixture. Ideal adsorbed solution theory (IAST) is shown to give good qualitative agreement with GCMC when predicting binary mixture separations. The DFT results demonstrate the very large increases in trace pollutant separation that can be achieved by tuning the pore size, structure, temperature and pressure of the MCM-41 and buckytube adsorbent systems to their optimal values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00127095
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  • 2
    Electronic Resource
    Electronic Resource
    Simulation of adsorption of liquid mixtures of N2 and O2 in a model faujasite cavity at 77.5 K (1996)
    Springer
    Adsorption 2 (1996), S. 41-50 
    Details
    ISSN: 1572-8757
    Keywords: Monte Carlo simulation ; Gibbs-Duhem integration ; adsorption ; liquid mixtures ; faujasite
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract Grand canonical Monte Carlo simulations of adsorption of N2 and O2 and their mixtures in a model zeolitic cavity 14 Å in diameter were performed at 77.5 K for pressures ranging from zero up to saturation, where the adsorbed phase is in equilibrium with coexisting vapor and liquid phases. The same intermolecular potential functions were employed for gas-gas interactions in the vapor, liquid, and adsorbed phases. The gas-solid interaction potential includes dispersion-repulsion energy, induced electrostatic energy, and an ion-quadrupole term to model the interaction of the electric field in zeolites like NaX with polar molecules like N2. The simulation of the coexisting vapor and liquid phases reproduces the saturation properties of pure liquid oxygen and nitrogen at 77.5 K. Activity coefficients in the adsorbed phase derived from simulations as a function of cavity filling and composition show negative deviations from Raoult's law, even though the non-idealities in the bulk liquid phase have the opposite sign. The simulation of the surface excess isotherm for adsorption from liquid mixtures exhibits preferential adsorption of N2 and has the commonly-observed quadratic shape skewed toward the more strongly adsorbed component. Micropore condensation is observed for oxygen but not for nitrogen. The condensation of oxygen is similar to a first order phase transition but because of the small number of molecules that can fit into a micropore, coexistence of the two phases is replaced by oscillations between gas- and liquid-like densities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00127097
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulations of osmosis and reverse osmosis in solutions (1996)
    Springer
    Adsorption 2 (1996), S. 95-101 
    Details
    ISSN: 1572-8757
    Keywords: osmosis ; reverse osmosis ; adsorption ; diffusion ; molecular dynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract Computer simulation studies using the method of molecular dynamics have been carried out to investigate osmosis and reverse osmosis in solutions separated by semi-permeable membranes. The method has been used to study the dynamic approach to equilibrium in such systems from their initial nonequilibrium state. In addition density profiles of both the solute and solvent molecules have been investigated, especially near the walls for adsorption effects. Finally the diffusion coefficients and osmotic pressure have also been measured. Our results show both osmosis and reverse osmosis, as well as a smooth transition between the two when either the solution concentration is changed, or the density (pressure) difference between the solvent and solution compartments is varied. We believe this new method can be used to improve our understanding of these two important phenomena at the molecular level.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00127103
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  • 4
    Electronic Resource
    Electronic Resource
    Adsorption and characteristics of base-treated pillared clays (1996)
    Springer
    Adsorption 2 (1996), S. 227-235 
    Details
    ISSN: 1572-8757
    Keywords: pillared clays ; heavy metal ions ; adsorption ; cation exchange capacity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract The effect of base treatment on the cation exchange capacity (CEC) of pillared clays and their adsorption isotherms for Cu2+, Cr3+ and Pb2+ have been investigated. Results indicate that although the CEC of pillared clays are only about 15% of that of the parent clays, a large fraction of the native clays CEC may be recovered by treatment with base. The fraction of the CEC recovered depends upon the base strength, its concentration, and the temperature. Contrary to previous suggestions the mechanism of recovery is related to the destruction of pillars which is accompanied by the loss of surface area. It is possible under conditions specified to prepare these base treated pillared clays as a new class of useful, regenerable adsorbent for heavy metal adsorption from aqueous solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00128304
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  • 5
    Electronic Resource
    Electronic Resource
    Comparison of molecular simulation of adsorption with experiment (1996)
    Springer
    Adsorption 3 (1996), S. 107-115 
    Details
    ISSN: 1572-8757
    Keywords: adsorption ; molecular simulation ; isosteric heat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract Experimental measurements of adsorption yield the surface excess. The Gibbs surface excess is the actual or absolute amount of gas contained in the pores less the amount of gas that would be present in the pores in the absence of gas-solid intermolecular forces. Molecular simulation of adsorption yields the absolute amount adsorbed. Comparison of simulated adsorption isotherms and heats of adsorption with experiment requires a conversion from absolute to excess variables. Molecular simulations of adsorption of methane in slit pores at room temperature show large differences between absolute and excess adsorption. The difference between absolute and excess adsorption may be ignored when the pore volume of the adsorbent is negligible compared to the adsorption second virial coefficient (V≪B 1s ).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01650234
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical basis for the Dubinin-Radushkevitch (D-R) adsorption isotherm equation (1997)
    Springer
    Adsorption 3 (1997), S. 189-195 
    Details
    ISSN: 1572-8757
    Keywords: Dubinin-Radushkevitch equation ; Dubinin-Astakhov equation ; adsorption ; micropore adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract The Dubinin-Radushkevitch (D-R) equation, which was originally proposed as an empirical adaptation The Polanyi adsorption potential theory, has been the fundamental equation to quantitatively describe the adsorption gases and vapors by microporous sorbents. The equation, based on the postulate that the mechanism for adsorption in micropores is that of pore-filling rather than layer-by-layer surface coverage, generally applies well to adsorption systems involving only van der Waals forces and is especially useful to describe adsorption on activated ???. The ability of the D-R equation to describe gas adsorption on porous materials has inspired many to undertake studies, both experimental and theoretical, to explain the source of the success of the D-R equation in ??? of molecular properties at the gas-solid interface. In many cases, these studies have led to extensions or modifications of the original D-R equation. Many of these attempts and the resulting extensions are reviewed and discussed here. Recently, an isotherm equation was derived for adsorption of gases and vapors on microporous ??? from statistical mechanical principles. It was shown that the D-R equation is an approximated form of this potential theory isotherm. This development is also reviewed and discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01650130
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  • 7
    Electronic Resource
    Electronic Resource
    Methane Adsorption on Planar WS2 and on WS2-Fullerene and -Nanotube Containing Samples (2000)
    Springer
    Adsorption 6 (2000), S. 169-174 
    Details
    ISSN: 1572-8757
    Keywords: adsorption ; WS2 ; nanotubes and fullerenes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract Adsorption-desorption cycles were measured for methane on non-irradiated WS2, and on irradiated WS2 (which contained, in part, WS2 fullerenes and nanotubes). Both types of samples were further subdivided into three sets: one set received no further treatment, another set was heated under vacuum, and the last set was acid-treated and heated. The specific surface area was determined for each set; so was the presence or absence of a hysteresis loop in the adsorption-desorption cycles. The results of these two groups of measurements were correlated with the space available for adsorption. The implications of the results for the experimental determination of the dimensionality of gas adsorbed at the interior of nanotubes are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008921602962
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  • 8
    Electronic Resource
    Electronic Resource
    Why Does the Linear Driving Force Model for Adsorption Kinetics Work? (2000)
    Springer
    Adsorption 6 (2000), S. 137-147 
    Details
    ISSN: 1572-8757
    Keywords: adsorption ; kinetics ; linear driving force model ; process design
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract The Linear Driving Force (LDF) model for gas adsorption kinetics is frequently and successfully used for analysis of adsorption column dynamic data and for adsorptive process designs because it is simple, analytic, and physically consistent. Yet, there is a substantial difference in the characteristics of isothermal batch uptake curves on adsorbent particles by the LDF and the more rigorous Fickian Diffusion (FD) model. It is demonstrated by using simple model systems that the characteristics of the adsorption kinetics at the single pore or the adsorbent particle level are lost in (a) evaluating overall uptake on a heterogeneous porous solid, (b) calculating breakthrough curves from a packed adsorbent column, and (c) establishing the efficiency of separation by an adsorptive process due to repeated averaging of the base kinetic property. That is why the LDF model works in practice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008965317983
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  • 9
    Electronic Resource
    Electronic Resource
    A Grand Canonical Monte-Carlo Simulation Study of Xenon Adsorption in a Vycor-like Porous Matrix (2000)
    Springer
    Adsorption 6 (2000), S. 241-249 
    Details
    ISSN: 1572-8757
    Keywords: silical glasses ; CPG ; Vycor ; adsorption ; capillary condensation ; molecular simulation ; Monte-Carlo ; SANS ; SAXS ; fractals ; surface roughness ; Porod's law ; Gurvitch rule ; hysteresis loop
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract We have performed atomistic Grand Canonical Monte-Carlo (GCMC) simulations of adsorption of xenon in a Vycor-like matrix at 195 K. The disordered mesoporous network is obtained by applying a numerical 3D off-lattice reconstruction procedure to a simulation box originally containing silicon and oxygen atoms of a non-porous silica solid. In order to reduce the computational cost, we have applied a homothetic decrease of the simulation box dimensions which preserves the morphology and the topology of the pore network (the average pore dimension is then around 30 Å). The surface chemistry is obtained in a realistic fashion by saturating all dangling bonds with hydrogen atoms. Small angle scattering spectra calculated on different numerical samples have evidenced a departure from Porod's law due to surface roughness. The simulated isotherms calculated on such disordered connected porous networks, show the capillary condensation phenomenon. The shape of the adsorption curves differs from that obtained for simple pore geometries. The analysis of the adsorbed quantity distribution indicates partial molecular-film formation depending on the local surface curvature and roughness.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008993328699
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  • 10
    Electronic Resource
    Electronic Resource
    The Adsorption of CHClF2 on NaY5.6 Zeolite (2000)
    Springer
    Adsorption 6 (2000), S. 259-267 
    Details
    ISSN: 1572-8757
    Keywords: adsorption ; zeolite ; chlorodifluoromethane ; adsorption structure ; H and F NMR ; chemicalshift ; relaxation time ; adsorbate mobility
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Physics , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract The adsorption of CHClF2 on NaY5.6 zeolite has been studied by measuring the H and F NMR of the adsorbed CHClF2, focusing in particular on the measurements of the chemical shift and longitudinal relaxation time, as well as the adsorption isotherm measurements. It is possible to determine the coordination structure of the CHClF2 adsorbed on NaY5.6 zeolite by measuring the adsorption amount dependence of the chemical shift. In addition, the motional activity of the adsorbed molecules in the super cage of the zeolite is discussed on the basis of observed longitudinal relaxation times for various adsorption amounts.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008997529608
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