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  • 1
    Monograph available for loan
    Monograph available for loan
    Praktikum der Nomogramm-Konstruktionen (1955)
    Berlin : Akad.-Verl.
    Details Availability
    Call number: O 2439
    Type of Medium: Monograph available for loan
    Pages: XV, 316 S. : graph. Darst.
    Location: Upper compact magazine
    Branch Library: GFZ Library
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  • 2
    Electronic Resource
    Electronic Resource
    Relationship between free energy density functional, Born–Green–Yvon, and potential distribution approaches for inhomogeneous fluids (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1909-1913 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For hard spheres in an external field it is shown that free energy density functionals of the type suggested by Percus [J. Chem. Phys. 75, 1316 (1981)] lead to certain approximations to the Born–Green–Yvon equation. For two functionals these approximations are worked out explicitly as well as are the expressions for the chemical potential and the direct correlation function of the homogeneous fluid. This formal relationship explains why results obtained from a Born–Green–Yvon approach and from coarse grained free energy density functionals are mostly rather similar. Moreover, a functional for the chemical potential derived by Robledo [J. Chem. Phys. 72, 1701 (1980)] from potential distribution theory is compared with the expressions from the Percus approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454114
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the liquid–vapor interface of dipolar fluids under different electrostatic boundary conditions (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 5842-5852 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations are performed for a liquid film of strongly and moderate dipolar fluids in equilibrium with its vapor in both, three- and two-dimensional (2-D) periodic systems. In the three-dimensional periodic system, the long-range dipolar interactions are treated by the conventional Ewald summation, where the shape of the basic simulation cell is modified in order to study the influence of periodicity on the interfacial properties. In the two-dimensional periodic system, an alternative method is used that is based on dividing the 2-D-lattice sum into a lattice sum of the position vectors of the molecules and additional terms describing the dipole orientations independently of the positions. The results from both techniques agree very well in case that in the 3-D treatment the distance between the liquid films is sufficiently large. The phase equilibrium data obtained from the simulations are verified by a comparison with a recent equation of state. The surface tension results are compared to experimental values using the corresponding state principle. Moreover, the orientation of strongly dipolar elongated molecules and Stockmayer molecules at the interface is found to be parallel to the interface on the liquid as well as on the vapor side. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1349177
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  • 4
    Electronic Resource
    Electronic Resource
    Effect of molecular elongation on the dipolar free energy (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 3946-3949 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipolar contribution to the Helmholtz energy FD has been determined for dipolar two-center Lennard-Jones molecules of increasing elongation at one corresponding state point in the liquid. The calculation is based on the dipole–dipole energy obtained from simulations and subsequent integration according to the λ-coupling technique. It results, that at fixed values of the reduced dipole moment μ*2=μ2/(εσ3) with ε and σ being the Lennard-Jones site–site interaction parameters, the dipolar free energy FD is nearly constant as function of the molecular elongation. Keeping the effective dipole moment μ˜2=μ2(ρp/Tp) constant with Tp and ρp being the critical temperature and density obtained from WCA-type perturbation theory, FD increases somewhat with the elongation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466141
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  • 5
    Electronic Resource
    Electronic Resource
    The excess properties of nitric oxid mixtures (1987)
    Springer
    Monatshefte für Chemie 118 (1987), S. 169-182 
    Details
    ISSN: 1434-4475
    Keywords: Thermodynamics of mixtures ; Nitric oxid ; Statistical mechanics ; Associating mixtures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die Exzeß-Eigenschaften der drei Stickstoffoxid-Mischungen mit Methan, Krypton und Stickstoff werden berechnet und mit experimentellen Werten verglichen. Da Stickstoffoxid im flüssigen Zustand überwiegend dimerisiert vorliegt, beinhaltet die Berechnung die Festlegung der Potentialparameter des Stickstoffoxid-Monomeren und -Dimeren, die statistisch-mechanische Berechnung der Exzeßeigenschaften der fiktiven Mischungen mit Monomer und mit Dimer, und die Berechnung der Gleichgewichtseigenschaften in dem pseudoternären System, das durch Monomer, Dimer und zweite Komponente gebildet wird. Der Vergleich mit den experimentellen Werten zeigt, daß die Berechnung die richtige Reihenfolge und Größenordnung der Exzeß-Werte wiedergibt, aber in manchen numerischen Details versagt.
    Notes: Abstract The excess properties of the three mixtures of nitric oxid with methane, krypton, and nitrogen are calculated and compared with experimental values. As nitric oxid is strongly dimerized in the liquid state, the calculation involves the assignment of potential parameters to the nitric oxid monomer and dimer, the statistical mechanical calculation of the excess properties of the fictitious mixtures with monomer and with dimer, and the calculation of the equilibrium properties in the pseudoternary system formed by monomer, dimer, and second component. The comparison with experimental values shows that the calculation gives the correct order of excess values, but fails in some numerical details.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00810050
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  • 6
    Electronic Resource
    Electronic Resource
    Vapor-liquid equilibria of the ternary mixture CH4 + C2H6 + CO2 from molecular simulation (1997)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 43 (1997), S. 212-217 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The NpT + test-particle method for the calculation of vapor-liquid equilibria by molecular simulations is extended to ternary mixtures. It is applied to the system methane + ethane + carbon dioxide, for which all binary molecular interaction models are available from previous work. Methane is described as one-center Lennard-Jones fluid, ethane as two-center Lennard-Jones fluid, and carbon dioxide as two-center Lennard-Jones plus point quadrupole fluid. The unlike interactions are treated in the same way as the binary mixtures, using two parameters for each binary interaction. No ternary parameters are introduced. Vapor-liquid phase equilibria are calculated for the ternary mixture at the following temperature-pressure pairs: 233.15 K - 2 MPa; 250.5 K - 2 MPa; and 250.5 K - 3.04 MPa. Comparison of the simulation data with experimental and equation-of-state results shows excellent agreement. Bubble and dew densities are also reported.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690430123
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  • 7
    Electronic Resource
    Electronic Resource
    Berechnung von Dampf/Flüssigkeits-Phasengleichgewichten mittels molekularer SimulationenVortrag von J. FISCHER anläßlich der GVC-Jahrestagung 1996, 25./27. September 1966 in Dortmund. (1997)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 69 (1997), S. 1126-1129 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330690814
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  • 8
    Electronic Resource
    Electronic Resource
    Backone family of equations of state: 1. Nonpolar and polar pure fluids (1996)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 42 (1996), S. 1116-1126 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The Helmholtz energy F is written as the sum F = FH + FA + FPol, where FH is the hard-body contribution, FA the attractive dispersion force contribution, and FPol either the quadrupolar or dipolar contribution. Here, a new expression for FA is constructed by a simultaneous correlation of experimental data of methane, oxygen, and ethane. The resulting equations for F with only three or four substance-specific parameters are tested for several nonpolar, quadrupolar, and dipolar fluids. In the correlation of large data sets good results are obtained. The significance of the approach, however, is in the good to excellent prediction of all thermodynamic properties in the whole fluid region based on a parameter fit to only four experimental data - two vapor pressures and two saturated liquid densities.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690420423
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  • 9
    Electronic Resource
    Electronic Resource
    Gasadsorption in Poren (1982)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 54 (1982), S. 763-763 
    Details
    ISSN: 0009-286X
    Keywords: Adsorption von Gasen ; Krypton-Speicherung ; Druckwechseladsorption ; Poren ; überkritische Gase ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330540814
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  • 10
    Electronic Resource
    Electronic Resource
    Dynamik von Gasmolekülen in Poren (1988)
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 60 (1988), S. 636-638 
    Details
    ISSN: 0009-286X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cite.330600813
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