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  • 1
    Digitale Medien
    Digitale Medien
    Second surface virial coefficient for argon adsorbed on graphite (1981)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 85 (1981), S. 1741-1746 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j150612a029
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  • 2
    Digitale Medien
    Digitale Medien
    A statistical theory of the Henry constant of small solutes (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 3145-3148 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100370a072
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  • 3
    Digitale Medien
    Digitale Medien
    Hard sphere cavity in a Lennard-Jones liquid (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7342-7349 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A Lennard-Jones (6-12)liquid containing a single, immobile hard sphere cavity is studied by molecular dynamics simulation. The cavity radii range from infinity (hard wall) to 0.5σ. Number densities, Irving–Kirkwood normal pressure, force, and self-energy are reported. The particle number density extrapolated up to the cavity wall, as well as statistics of empty space around the cavity are used to extract the chemical potential of the cavity and other quantities as functions of cavity radius at constant temperature and far-away pressure (density) of the solvent. Extrapolation from macroscopic down to molecular cavity sizes greater than σ is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459407
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  • 4
    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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  • 5
    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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  • 6
    Digitale Medien
    Digitale Medien
    Density profiles at a planar liquid-liquid interface (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 7163-7168 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Molecular dynamics of liquid-liquid interface in an immiscible binary mixture of simple particles at low temperature and high pressure reveals stable equilibrium oscillatory structures in the density profiles of both components. The layering vanishes albeit slowly with the increase of the surface area but is not affected by an increase of the depths of bulk liquid layers. A simple Gaussian broadening predicts scaling of the oscillatory portion of the density profiles and good agreement is found. The width of the dip in the total density is also examined. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.469111
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  • 7
    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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  • 8
    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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  • 9
    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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  • 10
    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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