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  • 1
    Electronic Resource
    Electronic Resource
    Singularities in the consistent hypernetted chain approximation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 594-602 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use the consistent set of hypernetted chain (HNC) equations to investigate the stability of liquid and vapor phases of simple fluids. We calculate the phase diagram and discuss the physical (spinodal) and mathematical (termination line) singularities of the theory. The latter delimits a region where the HNC equations have no physically acceptable solutions. Additionally, we confirm that the physical solutions of the HNC equation correspond to local minima of the consistent grand potential which, however, appears to be unbounded from below.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468115
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  • 2
    Electronic Resource
    Electronic Resource
    Distribution function theory for inhomogeneous fluids (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7603-7611 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory for inhomogeneous fluids is presented. It is derived by an approach that is inspired by the cluster variation method for lattice systems. A systematic expansion of the free-energy functional is generated, which is then truncated and minimized to obtain integral equations for the density profile and the pair distribution function. The theory can be simplified by an additional approximation that serves to decouple the integral equations. Numerical results from this simplified theory show promising agreement with computer simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461386
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  • 3
    Electronic Resource
    Electronic Resource
    Thermodynamic consistency in the hypernetted chain theory (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1534-1538 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An extended version of the hypernetted chain equation is presented. It allows for fluid inhomogeneity and for three-body interactions. Consistent expressions for thermodynamic functions are given. It is argued that thermodynamic consistency holds even though statistical mechanical relationships are not obeyed. Singularities in the hypernetted chain equation, related to loss of convexity of the associated free energy functional, prevent a complete description of liquid/vapor coexistence in a Lennard-Jones fluid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464269
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Effects of chain length of surfactants on the interfacial tension: molecular dynamics simulations and experiments (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 6933-6935 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100381a003
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  • 5
    Electronic Resource
    Electronic Resource
    Structure of a water/oil interface in the presence of micelles: a computer simulation study (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 6361-6368 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100169a052
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  • 6
    Electronic Resource
    Electronic Resource
    Computer simulations of a water/oil interface in the presence of micelles (1990)
    [s.l.] : Nature Publishing Group
    Nature 348 (1990), S. 624-625 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] We performed molecular dynamics calculations on an oil-water-surfactant system. The model we used for this three-component system has two kinds of particle, which we label by the letters o and w respectively. An oil molecule consists of a single o particle and a water molecule consists of a single ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/348624a0
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  • 7
    Electronic Resource
    Electronic Resource
    Entropy and global Markov properties (1990)
    Springer
    Communications in mathematical physics 126 (1990), S. 469-482 
    Details
    ISSN: 1432-0916
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Physics
    Notes: Abstract We extend, refine and give simple proofs of some recent results on the validity of global Markov properties for classical spin systems. One of the new results is that there is a global Markov property that is satisfied by equilibrium states in general. The proof of this establishes formulas for the entropy and free energy that show that these quantities are, ford-dimensional systems, given in terms of (d−1)-dimensional systems. Furthermore, we show that global Markov properties imply the absence of some types of symmetry breaking.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02125696
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  • 8
    Electronic Resource
    Electronic Resource
    Tiling problems and undecidability in the cluster variation method (1988)
    Springer
    Journal of statistical physics 50 (1988), S. 689-714 
    Details
    ISSN: 1572-9613
    Keywords: Classical lattice system ; variational principle ; cluster variation method ; tiling problem ; undecidability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In cluster approximations for lattice systems the thermodynamic behavior of the infinite system is inferred from that of a relatively small, finite subsystem (cluster), approximations being made for the influence of the surrounding system. In this context we study, for translation-invariant classical lattice systems, the conditions under which a state for a cluster admits an extension to a global translation-invariant state. This extension problem is related to undecidable tiling problems. The implication is that restrictions of global translation-invariant states cannot be characterized purely locally in general. This means that there is an unavoidable element of uncertainty in the application of a cluster approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01026496
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  • 9
    Electronic Resource
    Electronic Resource
    On some variational approximations in two-dimensional classical lattice systems (1985)
    Springer
    Journal of statistical physics 40 (1985), S. 1-27 
    Details
    ISSN: 1572-9613
    Keywords: Classical lattice systems ; variational principle ; translation-invariant equilibrium states ; cluster-variation method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A new derivation is presented of some variational approximations for classical lattice systems that belong to the class of cluster-variation methods, among them the well-known Bethe-Peierls and Kramers-Wannier approximations. The limiting behavior of a hierarchical sequence of cluster-variation approximations, the so-calledC hierarchy, is discussed. It is shown that this hierarchy provides a monotonically decreasing sequence of upper boundsf n on the free energy per lattice sitef and thatf n → f asn → ∞. Our results are based on extension theorems for states given on subsets of the lattice, which might be of some independent interest, and on an application of transfer matrix concepts to the variational characterization of translation-invariant equilibrium states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01010524
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  • 10
    Electronic Resource
    Electronic Resource
    Exact variational methods and cluster-variation approximations (1984)
    Springer
    Journal of statistical physics 35 (1984), S. 285-301 
    Details
    ISSN: 1572-9613
    Keywords: Lattice systems ; translation-invariant equilibrium states ; variational principle ; cluster-variation method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract It is shown that for classical,d-dimensional lattice models with finite-range interactions the translation-invariant equilibrium states have the property that their mean entropy is completely determined by their restriction to a subset of the lattice that is infinite in (d−1) dimensions and has a width equal to the range of the interaction in the dth dimension. This property is used to show proper convergence toward the exact result for a hierarchy of approximations of the cluster-variation method that uses one-dimensionally increasing basis clusters in a two-dimensional lattice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01014385
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