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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3028-3037 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop an improved mean-field theory which allows us to describe the diffusive dynamics near phase transformations in condensed systems. Starting from a master equation for a stochastic lattice gas we obtain evolution equations on the single-particle level, whose stationary solutions in principle are consistent with the exact equilibrium statistics. Our method, which generalizes an approach proposed earlier, is based on a combination of a local equilibrium assumption and the lattice version of classical density functional theory. In the continuum limit, which is worked out for attractive interactions, generalized Cahn–Hilliard-type equations are recovered. Microscopic kinetic coefficients can be identified, which in general depend on the instantaneous local correlations in the nonequilibrium state. Moreover we study semi-infinite systems interacting with a planar wall and derive the appropriate boundary conditions to be imposed on the continuum equations. Applications to problems of the kinetics of phase changes influenced by a near wall are pointed out. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 465-470 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The transient response of ions upon sudden creation or removal of a local, external charge in a one-component Coulomb lattice gas is investigated by Monte Carlo simulations. Our model can be regarded as a simplified description of solvation dynamics processes in electrolyte systems. Effects of the nonlinearity of the relaxation are pointed out and are contrasted with predictions from linear (Debye–Hückel and Debye–Falkenhagen) theories. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 4123-4128 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate a random walk model for describing mixed alkali effects in ionic conductors of the β-alumina type. In our model, the observed drastic variation in the transport properties of the mixed crystals is related to critical properties near a percolation threshold, which originates from the blocking of conduction paths by complexes containing the substituted ions. The motion of a tracer ion and the conductivity are obtained by using the Monte Carlo technique and are discussed in relation to experiments. It is pointed out that anomalous diffusion, which occurs near percolation, leads to a characteristic frequency dependence of the dynamic conductivity, which should be experimentally accessible.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 56 (1985), S. 2119-2122 
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A diamond anvil high-pressure cell especially designed for single-crystal x-ray diffraction studies is described, and with its commercial STOE goniometer head the new cell fits to almost every diffractometer type in use. In this high-pressure cell the x-ray beam passes nearly perpendicular to the pressure generating force. This geometry also allows the cell to be used on Weissenberg cameras, but with double-radius film cylinders and adequately enlarged layer line screens. A knee-type lever arm system generates the thrust. In the path of the beams there are no longer larger beryllium parts, which has improved the signal-to-noise ratio. Approximately 90% of all possible non-Friedel reflections for Bragg angles up to 45° can be measured in the bisecting (cursive-theta=ω) position, up to 95% with general diffractometer settings. An analytic absorption correction was used with beryllium gasketing to eliminate the need to know the thickness of the gasket between the two diamonds. The highest pressure reached which gave satisfactory results was 2.3 GPa. Inconel gaskets were used to collect data at pressures up to 10.2 GPa. Corrections for shadowing by the beams of the cell, absorption, and overlapping of sample reflections from other single crystals inside the cell are calculated using a special control program.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 5234-5239 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Aiming at a description of the ordering kinetics in stochastic lattice-gases, we propose a time-dependent generalization of classical density functional theory, which is based on a local equilibrium assumption. Our final evolution equations for the single-particle densities are formally similar to time-dependent Ginzburg–Landau theories, but in principle are consistent with the exact thermodynamics of the system. As a first illustration of this theory we briefly discuss some aspects of the interfacial dynamics near an ordering transition in a specific lattice gas model. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6275-6282 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations are used to calculate the energy, free energy, and entropy of solvation in a lattice model of polymer host. The solute particle interacts with specific beads in the host chain at nearest neighbor sites. The results are used to check the accuracy of the quasichemical approximation (QCA) recently used [Olender and Nitzan, J. Chem. Phys. 101, 2338 (1994)] to study ion solvation and ion pair dissociation in polymer hosts. For noninteracting chains we find that the QCA is very accurate when the solvent consists of homogeneous chains (all beads interact equally with the impurity), and give errors of up to 20% when nonhomogeneous chains (with some of the beads interacting with the impurity) are used. For interacting chains this trend is reversed and the QCA works better for nonhomogeneous chains. Deviations of the QCA prediction from the "exact'' numerical results are traced to three-body and higher order correlations. The success of the QCA for interacting solvents of nonhomogeneous chains is associated with cancellation of opposing effects of such correlations. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Solid State Ionics 18-19 (1986), S. 147-150 
    ISSN: 0167-2738
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Solid State Ionics 40-41 (1990), S. 509-515 
    ISSN: 0167-2738
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Solid State Ionics 18-19 (1986), S. 156-159 
    ISSN: 0167-2738
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Solid State Ionics 18-19 (1986), S. 240-244 
    ISSN: 0167-2738
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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