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  • 1
    Digitale Medien
    Digitale Medien
    Contribution of capillary waves to the interfacial correlation function (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3788-3797 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: New contributions of capillary waves to the density–density correlation function H(z1,z2,k⊥) are calculated in the Gaussian approximation and compared with those found earlier "experimentally" in a MD simulation. The k⊥ dependence of the correlation function or of the scattering factor is examined and compared with the dominant 1/k⊥2 form. General equations valid to all orders in the gradients of the density profile are given and the k⊥ dependence of the structure factor (in the Born approximation) is found. The latter may be different from the 1/k⊥2 form. Regularization of the integrals is examined with two procedures applied. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.475768
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  • 2
    Digitale Medien
    Digitale Medien
    Statistical mechanics of a fluid in contact with a curved wall (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3358-3364 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Formal expressions are derived for the surface tension of a fluid in contact with a hard spherical wall or a cavity. A method is provided for expansions in powers of curvature and applied to the first correction. Four contributions are found, one of them of the form due to Tolman. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.473084
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  • 3
    Digitale Medien
    Digitale Medien
    Critical adsorption in the undersaturated regime: Scaling and exact results in Ising strips (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 5913-5920 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Critical adsorption for weak surface field h1 is reconsidered. On the basis of physical heuristic arguments, approximate behavior of the scaling function is derived. New form of a scaling for weak h1 in finite systems is proposed and verified by testing against exact results obtained for this purpose in the 2D Ising strips. For weak h1 we find the approximate behavior of adsorption Γ∼τβ−Δ1 for the reduced temperatures h11/Δ1∼τ(very-much-less-than)1. This behavior is consistent with experimental data [N. S. Desai, S. Peach, and C. Franck, Phys. Rev. E 52, 4129 (1995)] obtained for τ=10−5, and is in a very good agreement with exact results in the 2D Ising strip. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.476002
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  • 4
    Digitale Medien
    Digitale Medien
    Total and direct correlations in the liquid–vapor interface and the capillary-wave theory (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 7967-7974 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The two-point total correlation function H˜(1,2)=〈δρ−kδρk〉=H(z1,z2,k) in the interfacial zone between a Lennard-Jones liquid and its coexisting vapor is determined in a molecular dynamics simulation at a low temperature T=0.75. New terms absent in the standard capillary wave theory are discovered. Eigenvector analysis and matrix partitioning of H and of the direct correlation function C revealed a strong k2 dependence at k→0 in a set of terms proportional to ρ′ρ′, ρ′′ρ′′, ρ′′′ρ′′′,... . The bending coefficient is found nonexistent. Projections of H, C, and susceptibilities are discussed in the context of removal of all capillary wave contributions to obtain intrinsic quantities. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.475058
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  • 5
    Digitale Medien
    Digitale Medien
    Extended capillary wave theory and the ellipsometric coefficient (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5002-5007 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The extended capillary wave theory (ECW) proposed by Robledo et al. and formulated in terms of the unknown direct correlation function C of the two-phase system with a planar interface between liquid and its vapor, is applied to our simulation data on the full inhomogeneous two-point correlation function H from which C is also obtained. The required projection, C¯(q), is shown and discussed. The coefficient of q4, the apparent bending coefficient, was inequivocally negative, in agreement with the view that the true bending coefficient may be absent in one-component interfaces. The ellipsometric coefficient diverged and its calculation still required an ultraviolet cutoff. It is thus demonstrated that ECW is but the first step and further terms, some discovered earlier, as well as mode–mode coupling, are required. These are discussed. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.477113
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  • 6
    Digitale Medien
    Digitale Medien
    The Baus elastic constants in interfaces of simple liquids (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7249-7254 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: From molecular dynamics simulations of liquid–liquid and liquid–vapor interfaces at low temperatures between two simple liquids we determine the Baus elastic constants [M. Baus, J. Chem. Phys. 74, 2003 (1981)] and their variation across the interface. For certain cases the nonlocal stress–stress correlation functions were also calculated. A two-phase system with a planar interface is characterized by five independent elastic moduli. Two moduli show a dramatic decrease inside the liquid–liquid interface, similar to the drop in viscosity ("lubricating effect'') we found in sheared interfaces [P. Padilla, S. Toxvaerd, and J. Stecki, J. Chem. Phys. 103, 716 (1995)]. The other three, which are zero in the bulk region, show a oscillatory variation across the interface. One of these three is related to the surface tension. © 1996 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.471437
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  • 7
    Digitale Medien
    Digitale Medien
    Correlations in the liquid interfaces of simple liquids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9763-9771 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: From molecular-dynamics simulation of liquid–liquid interface at low temperatures between two simple liquids, we determine two point correlation functions, also for the liquid–vacuum interface. True Fourier vector in-plane dependence, correlations parallel and perpendicular to the interface, susceptibilities, and surface scattering factor (in the Born approximation) are discussed. The Bhatia–Thornton transformation is generalized to inhomogeneous systems and applied. Effects of capillary waves, surface reconstruction, surface layering, and prominence of bulk structures are found and discussed. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.469940
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  • 8
    Digitale Medien
    Digitale Medien
    The liquid–liquid interface of simple liquids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4352-4359 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Molecular-dynamics simulations of liquid–liquid interface at low temperatures between two simple liquids reveal that the interface is a sheet of vacuum between liquid slabs. Density profiles, order parameters, the pressure dependence of the gap, and the dynamics of liquid slabs, are reported. The Fowler approximation for interfacial tension γ between immiscible liquids is formulated. Contributions to γ=γaa+γab+γbb are also reported. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.470674
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  • 9
    Digitale Medien
    Digitale Medien
    Susceptibilities of liquid–vapor interface of simple liquids (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 4191-4196 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Quantities related to two-point correlation function in the inhomogeneous interfacial zone of a planar liquid–vapor interface are determined from molecular dynamics simulations for a Lennard-Jones liquid at equilibrium with its vapor at the reduced temperature kT/ε=1.0. Susceptibilities and density fluctuations in planes parallel to the interface are reported. Stabilization of the liquid slab surrounded by vapor, by an external potential, is also discussed. Qualitative agreement was found for the contribution predicted from capillary-wave theory—in contrast to the case of liquid–liquid interface at low temperature, where fully quantitative agreement was obtained. © 1996 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.472260
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  • 10
    Digitale Medien
    Digitale Medien
    Shear flow at liquid–liquid interfaces (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 716-724 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Two nonmiscible liquids separated by planar interfaces and undergoing shear flow have been simulated with nonequilibrium molecular dynamics (NEMD) methods. A homogeneous shear scheme was used for imposing shear flow in the system. The homogeneous shear algorithm needs to be combined with a profile-unbiased thermostat (PUT) in order to assure meaningful results in our nonhomogenous system. Local values of several quantities such as viscosity, local stream velocity, temperature, shear stress, and rate of entropy production were calculated. Planar Couette flow appears in the "bulk'' regions of the system with a slip between the two streams of bulk fluid at the interfaces. The shear stress is constant across the system (PUT results) at low strain rates but at high shear rates the shear stress at the interface is lower than in the bulk region. The shear viscosity at the interfaces is lower than in the bulk region showing that the transport of momentum in the former region is less efficient than in the bulk. At high strain rates, the differences in the local rates of viscous heat production and heat removal result in strong temperature gradients. When comparing the viscosity values in the bulk region of the inhomogeneous system with values computed in independent simulations of the bulk, no important differences are found. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.470105
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