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14 results on '"Walton, J. P. R. B."'

2. Liquid drops of polar molecules.

Author

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

Subjects
*MOLECULAR dynamics, *LIQUIDS
Abstract

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. [ABSTRACT FROM AUTHOR]

Published
1986
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3. The quasi-two-dimensional regime of fluids absorbed in porous media.

Author

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

Subjects
POROUS materials, FLUIDS, HAMILTONIAN systems
Abstract

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. [ABSTRACT FROM AUTHOR]

Published
1989
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9. General discussion

Author

Lynden-Bell, R. M., primary, Woodcock, L. V., additional, Clarke, J. H. R., additional, Tildesley, D. J., additional, Yarwood, J., additional, Noble, R. D., additional, Gubbins, K. E., additional, Walton, J. P. R. B., additional, MacElroy, J. M. D., additional, Pozhar, L. A., additional, Petropoulos, J. H., additional, Matthews, G. P., additional, Morantz, D. J., additional, Siepmann, J. I., additional, Klein, M. L., additional, Thomas, R. K., additional, Vessal, B., additional, Hillman, A. R., additional, Fernandez, M. L., additional, Meares, P., additional, Suffritti, G. B., additional, Baros, F., additional, and Cates, M. E., additional

Published
1991
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10. General discussion

Author

Walton, J. P. R. B., primary, Catlow, C. R. A., additional, Suffritti, G. B., additional, Demontis, P., additional, Klein, M. L., additional, Leherte, L., additional, Demi, T., additional, Yarwood, J., additional, Kärger, J., additional, Goodbody, S. J., additional, Rowlinson, J. S., additional, Watanabe, K., additional, MacGowan, D., additional, Nicholson, D., additional, Noble, R. D., additional, Tildesley, D. J., additional, MacElroy, J. M. D., additional, Lynden-Bell, R. M., additional, Gubbins, K. E., additional, Vessal, B., additional, Ugliengo, P., additional, Morantz, D. J., additional, and Petropoulos, J. H., additional

Published
1991
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11. General discussion.

Author

Evans, R., Fisher, M. E., Widom, B., Lynden-Bell, R. M., Phillips, P., O'Shea, S. F., Thomas, R. K., Morrison, J. A., Nicholson, D., Suzanne, J., Chan, M. H. W., Inaba, A., Rowlinson, J. S., Klein, M. L., van Swol, F., Henderson, J. R., Walton, J. P. R. B., Allen, M. P., Moldover, M. R., and Indekeu, J. O.

Published
1986
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13. The pressure tensor in an inhomogeneous fluid of non-spherical molecules

Author

Walton, J. P. R. B. and Gubbins, K. E.

Abstract

A general expression for the pressure tensor in an inhomogeneous fluid composed of molecules interacting via non-central, pairwise additive forces is derived. Both planar and spherical surfaces are examined; in each case, expressions for two of the many possible definitions of the pressure tensor (Irving-Kirkwood and Harasima) are obtained and discussed. All definitions of the pressure tensor give the same expression for the surface tension in the planar system; this expression has been previously derived using the virial theorem. The uses of the results of this paper within the context of computer simulation are discussed.

Published
1985
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14. The pressure tensor at the planar surface of a liquid

Author

Walton, J. P. R. B., Tildesley, D. J., Rowlinson, J. S., and Henderson, J. R.

Abstract

The planar surface of a liquid of molecules with truncated Lennard-Jones potentials has been simulated at two temperatures. The normal component of the pressure tensor, pN(z), is shown to be a constant, independent of the height z. There are many possible definitions of the transverse component, pT(z); two of these are computed and are shown to differ by small but significant amounts. All definitions of pT(z) give the same value of the surface tension, but they lead to different values for the apparent height of the surface of tension, that is, the height at which the tension is supposed to act. The difference is about 0·3-0·5 d, where d is the molecular collision diameter, for the two choices of pT(z) considered here.

Published
1983
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