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  • 1
    Electronic Resource
    Electronic Resource
    Thermodynamics of a quadrupolar hard diatomic fluid using a perturbation theory with nonspherical reference system (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 4636-4642 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100348a046
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  • 2
    Electronic Resource
    Electronic Resource
    A reference hypernetted-chain equation for soft potentials. Atomic and molecular Lennard-Jones systems (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2724-2732 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently proposed reference hypernetted-chain equation based on a semiphenomenological bridge function due to Verlet is reformulated for atomic and molecular Lennard-Jones liquids. In this new approximation we treat the size of the reference-system hard particles as a function of density and temperature through a functional relationship presented herein. The theory yields excellent results for the structure and thermodynamics of atomic Lennard-Jones liquids over a wide range of temperature and density and is quite satisfactory for Lennard-Jones homonuclear diatomics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463062
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  • 3
    Electronic Resource
    Electronic Resource
    Refractive index of polarizable fluids: Numerical results from the mean spherical approximation solution (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4272-4280 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The numerical solution of the MSA (mean spherical approximation) for a fluid of polarizable particles interacting via the electromagnetic dipole radiation field is presented. The effects of this interaction are studied for molecules with polarizabilities both independent and dependent on frequency. Imaginary and real parts of the refractive index are evaluated, and their behaviors in connection with the absorption bands are determined. Finally, time-correlation and response functions have been evaluated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458760
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  • 4
    Electronic Resource
    Electronic Resource
    Mean spherical approximation for a simple model of electrolytes. II. Correlation functions and thermodynamics: Numerical results (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7462-7470 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate various properties of Blum's solution of the MSA for a mixture of dipolar hard spheres and equal-diameter charged hard spheres, fully rederived in a former publication. Numerical results for thermodynamic quantities, phase equilibria, and osmotic pressure are presented together with results for the ion–ion and ion–dipole correlation functions obtained via a simple integral-equation procedure. A generalization of the MSA results to a system of polarizable dipolar hard spheres and charged hard spheres is also given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455278
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  • 5
    Electronic Resource
    Electronic Resource
    Bridge functions for models of liquid metals (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 4349-4355 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The bridge function B(r) is extracted from pair-correlation data obtained by means of extensive molecular-dynamics simulations for two model potentials for liquid metals describing respectively aluminum and cesium. Insertion of the computed bridge functions in the reference hypernetted chain equation yields a pair-correlation function which exactly matches molecular-dynamics results. A comparison between these "experimental'' bridge functions and the hard-sphere bridge function shows clear differences in the medium- and long-range behavior for the Al model potential and even more marked discrepancies for the softer Cs model potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463904
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  • 6
    Electronic Resource
    Electronic Resource
    The solution of the reference hypernetted chain equation for the dipolar hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2581-2586 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reference hypernetted chain equation (RHNC) for a fluid of dipolar hard diatomics was solved numerically. Three choices for the reference bridge function B0(12), were examined. The simplest, B0(12)=0 (HNC) and B0(12) corresponding to the uncharged homonuclear hard diatomic fluid, computed from simulation data and by the Percus–Yevick approximation. The computed fluid structure [i.e., the g(12) expansion coefficients] showed a remarkable quantitative agreement with the structure obtained from a mean reaction field Monte Carlo simulation. The same applied to the configurational energy. The values for the dielectric constant, however, furnished only qualitatively indications of the density dependence of this quantity. The probable origin of this discrepancy is analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457018
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  • 7
    Electronic Resource
    Electronic Resource
    On the use of semiphenomenological closures in integral equations for classical fluids (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6132-6137 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have studied two choices of semiphenomenological closures for the Ornstein–Zernike equation, both for a monoatomic Lennard-Jones fluid and a dipolar homonuclear hard diatomic fluid. One of the closures was originally proposed by Verlet for hard-sphere systems, for which is known to yield good results. A second closure is proposed by us in the frame of the reference hypernetted chain (RHNC) theory. We have described the reference systems in this closure by means of Verlet's approximation and its recent extension to systems of nonspherical particles. This second approach, which we denote by RHNC-VM (Verlet's modified), turns out to give an excellent description of the structure and thermodynamics of the Lennard-Jones fluid and very accurate predictions for the structure of the dipolar diatomic system. In this latter case the apparent superiority of hypernetted chain results for configurational energies is found to stem from fortuitous cancellation of errors in the integration of the components of the pair correlation function. Nonetheless, an approximation for the bridge function capable of accounting for the particular dielectric behavior of the dipolar diatomic fluid is still lacking.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462656
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  • 8
    Electronic Resource
    Electronic Resource
    Background and bridge functions for the homonuclear hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7330-7337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(βu) for a hard diatomic fluid. The "series'' function S(12) is also computed from MC data by means of an integral equation procedure. Thus, the Bklm(r) terms of the harmonic series of the bridge function B(12) can be easily obtained. The spherical harmonic expansion has proved an efficient tool to deal with these angular functions since the series is very rapidly convergent. We also have investigated the Percus–Yevick approximation both for the S(12) and the B(12), and a remarkable qualitative agreement with our MC data is found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456212
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  • 9
    Electronic Resource
    Electronic Resource
    Hypernetted and reference hypernetted chain integral equations for Lennard-Jones diatomic fluids with quadrupolar interactions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 6465-6471 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The hypernetted chain and reference hypernetted chain integral equations are solved for quadrupolar two-center Lennard-Jones fluids and the computed fluid structure and thermodynamics are contrasted with computer simulation. A reference bridge function is determined through an empirical modification of Verlet's approximation. The resulting reference hypernetted chain equation leads to good agreement with simulation data. On the contrary, the bare hypernetted chain approximation performs poorly, in particular as far as the equation of state is concerned, which is a well-known drawback of this closure when short ranged repulsive potentials come into play.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464811
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  • 10
    Electronic Resource
    Electronic Resource
    Reference hypernetted chain theory for linear molecular fluids: A comprehensive study of the gas-liquid coexistence (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 4265-4273 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used the reference hypernetted chain theory (RHNC) with a hard-core reference fluid treated in the modified Verlet's approximation (VM) to obtain the gas-liquid coexistence curve of centrosymmetric linear molecular fluids modeled via site-site Lennard-Jones interactions with and without electrostatic forces. Explicit results are presented for the gas-liquid equilibrium of molecular nitrogen and carbon dioxide. Thermodynamic consistency constraints are crucial to define the reference system. Comparison with Gibbs Ensemble Monte Carlo and density functional theory (DFT) calculations evidence the RHNC-VM theory is an excellent tool for predicting coexistence densities and vapor pressures of linear molecular fluids. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472243
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