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The quasi-two-dimensional regime of fluids absorbed in porous media (1989)

Adams, Phil ; Henderson, J. R. ; Walton, J. P. R. B.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 91 (1989), S. 7173-7180

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ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: We investigate the one-body structure of fluids confined within model pores when the confinement is sufficient to force the fluid into a quasi lower-dimensional regime. The concept of the quasi-two-dimensional regime of atomic fluids confined to symmetric planar slit geometry is introduced and statistical mechanical arguments are shown to predict a universal form for the density profile; or to be more precise, to imply that the many-body contribution to the one-body structure is a particular universal function of position. Computer simulation data of Lennard-Jones fluid confined to planar slit pores are presented, which clearly illustrate the statistical mechanical prediction. Generalizations of this phenomenon to include fluid mixtures, molecular fluids and nonplanar geometries are discussed.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.457334

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Liquid drops of polar molecules (1986)

Shreve, A. P. ; Walton, J. P. R. B. ; Gubbins, K. E.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 2178-2186

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ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: We report a molecular dynamics study of liquid drops composed of Stockmayer molecules. We calculate density profiles, the density-orientation profiles, liquid and vapor pressures, the Irving–Kirkwood (IK) pressure tensor, surface tensions, the positions of surfaces of tension, and Tolman's length δ. In the process of performing these calculations we present a novel computational method for the IK pressure tensor for inhomogeneous molecular fluids that is derived from stress arguments. The effects of curvature on the vapor–liquid interface of a Stockmayer fluid are discussed at a qualitative level.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.451111

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Microscopic studies of fluids in pores: Computer simulation and mean-field theory (1985)

Peterson, B. K. ; Walton, J. P. R. B. ; Gubbins, K. E.

Springer

International journal of thermophysics 6 (1985), S. 585-593

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ISSN: 1572-9567

Schlagwort(e): adsorption ; capillary condensation ; pores ; size effects

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract The behavior of a simple model of a fluid confined to a single, infinitely long cylindrical pore is investigated by means of both a grand canonical Monte Carlo computer simulation and a mean-field theory. The theory is used to calculate the density profile of the fluid, as well as the grand potential of the system. The effect of the (size of the) pore radius as well as the temperature and pressure on the phase behavior of the fluid is studied in some detail, and the results are compared to those produced by related work in this field. The preliminary results from the simulation indicate that, in pores whose radii are a few molecular diameters in size, the fluid molecules tend to pack in cylindrically concentric shells about the axis of the pore.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00500331

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