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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 90 (1986), S. 5292-5299 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3246-3251 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is now generally accepted that some midrange microemulsions are bicontinuous, i.e., continuous in both oil and water simultaneously. The first model of the microstructure of microemulsion that could account for a progression from discrete to bicontinuous was the Talmon–Prager or "randomly decorated Voronoi'' model. Space is tessellated into Voronoi polyhedra and the polyhedra are randomly decorated with oil and water. In variations of the model DeGennes and Taupin and Widom decorate a cubic tesselation of space. At first glance it might appear that the decorated Voronoi and cubic tessellations are zero-mean-curvature models, since they are constructed from polyhedra with planar faces. However, the edges of the polyhedra are concentrations of mean curvature, and the vertices are concentrations of Gaussian curvature. The area-averaged mean and Gaussian curvatures of the oil–water interface in the randomly decorated Voronoi and cubic models are calculated. The area-averaged mean curvatures of the two models are linear functions of oil volume fraction, change sign at a volume fraction of 0.5, and are within 0.2% of one another in magnitude. The area-averaged Gaussian curvature of the Voronoi model varies quadratically with volume fraction, and is negative for oil volume fractions from 0.18 to 0.82 (oil and water are bicontinuous for volume fractions ranging from 0.135 to 0.865). The area-averaged Gaussian curvature of the randomly decorated cubic model is a sixth-order polynomial function of oil volume fraction and is negative for volume fractions ranging from 0.23 to 0.77 (oil and water are bicontinuous over the volume fraction range 0.25 to 0.75). As an additional application, the model results are used to interpret curvature aspects of the bilayer theory of the L3 phase of surfactant solutions presented recently by Cates et al. [Europhys. Lett. 5, 733 (1988)].
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4307-4313 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Argon, represented as a Lennard-Jones fluid, is simulated using a discontinuous version of the potential. The effect of discretization is thoroughly investigated in terms of the number of discontinuities and the cutoff diameter. Radial distribution functions, pressure, energy, self-diffusion coefficients, and velocity autocorrelation functions are used in order to evaluate this effect. A reduction of five times on computing time can be achieved by varying the cutoff radius and the number of discontinuities without much departure from the physical representation of Lennard-Jonesium atoms. The results indicate that discontinuous molecular dynamics is a viable alternative method to Monte Carlo and continuous molecular dynamics in simulating the properties of simple fluids.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2422-2436 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density profiles and normal pressures predicted by three different approximate density functional free energy theories and the Fischer–Methfessel approximation to the Yvon–Born–Green (YBG) equation are compared with computer simulation results for fluids confined between planar walls. All models require as input a homogeneous fluid equation of state. Comparisons are made using two mean-field equations of state, one based on a Clausius hard-sphere reference fluid and the other based on a Carnahan/Starling hard-sphere reference fluid. The simplest and oldest of the models, the generalized van der Waals model, becomes unphysical at high mean pore densities. The Carnahan/Starling version of Tarazona model agrees best overall with the simulations. This model represents a systematic improvement on the generalized van der Waals model and is computationally the most complicated of all models examined. The YBG and generalized hard-rod models are not as accurate as the Tarazona model, but they capture the qualitative trends observed in the simulations. Both of these models are intuitive extensions of the exact theory of one-dimensional hard rods, and are computationally much simpler than the Tarazona model.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2370-2385 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper evaluates methods of estimating chemical potential—actually fugacity coefficient—from molecular simulations. These methods are based on formulas given by Widom, by Bennett, and by Shing and Gubbins. They are tested with molecular dynamics simulations of Lennard-Jones liquids along the isotherm kT/ε=1.2 for densities from 0.65σ−3 to 0.90σ−3. A new test molecule sampling method, excluded volume map sampling, is found to be as much as 2 orders of magnitude more efficient than uniform test molecule sampling; it is more efficient and reliable than restricted umbrella sampling proposed by Shing and Gubbins. Several difficulties of estimating the variance of the fugacity coefficient estimates are surmounted by novel application of standard statistical methods. The statistical analysis shows that Bennett's method yields estimates with the least variance and Widom's method yields estimates with the greatest variance although all methods are consistent to within statistical error. Pressure and fugacity coefficient estimates obey the Gibbs–Duhem equation along the chosen isotherm up to densities of 0.75σ−3 for 108-molecule, 0.8σ−3 for 200-molecule, and 0.9σ−3 for 500-molecule simulations.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Langmuir 4 (1988), S. 455-458 
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 28 (1985), S. 2968-2979 
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Fully developed flow of an incompressible Newtonian fluid driven by a pressure gradient through a square channel that rotates about an axis perpendicular to the channel roof is analyzed here with the aid of the penalty/Galerkin/finite element method. Coriolis force throws fast-moving fluid in the channel core in the direction of the cross product of the mean fluid velocity with the channel's angular velocity. Two vortex cells form when convective inertial force is weak. Asymptotic limits of rectilinear flow and geostrophic plug flow are approached when viscous force or Coriolis force dominates, respectively. A flow structure with an ageostrophic, virtually inviscid core is uncovered when Coriolis and convective inertial forces are both strong. This ageostrophic two-vortex structure becomes unstable when the strength of convective inertial force increases past a critical value. The two-vortex family of solutions metamorphoses into a family of four-vortex solutions at an imperfect bifurcation composed of a pair of turning points.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : American Institute of Physics (AIP)
    Physics of Fluids 1 (1989), S. 795-798 
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Axisymmetric equilibrium shapes and stability of isolated charged drops are found by solving simultaneously the Young–Laplace equation for surface shape and the Laplace equation for the electric field. Families of two-, three-, and four-lobed shapes that branch from the trunk family of spheres are treated systematically by means of the Galerkin/finite element method and a tessellation that deforms with the free surface. The results show that at the limit found by Rayleigh in 1882 the spherical family exchanges stability with a family of two-lobed shapes, a transcritically bifurcating family, one arm of which proves to consist of stable shapes. The results are reinforced by those of approximating the stable drop shapes as oblate spheroids. Thus oblate drops carrying charge in excess of the Rayleigh limit ought to be seen in experiments, though none have yet been reported.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : American Institute of Physics (AIP)
    Physics of Fluids 1 (1989), S. 799-809 
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A highly conducting charged drop that is surrounded by a fluid insulator of another density can be levitated by suitably applying a uniform electric field. Axisymmetric equilibrium shapes and stability of the levitated drop are found by solving simultaneously the augmented Young–Laplace equation for surface shape and the Laplace equation for the electric field, together with constraints of fixed drop volume, charge, and center of mass. The means are a method of subdomains, finite element basis functions, and Galerkin's method of weighted residuals, all facilitated by a large-scale computer. Shape families of fixed charge are treated systematically by first-order continuation. Previous analyses by Abbas et al. in 1967 and Abbas and Latham in 1969, in which the shapes of levitated drops are approximated as spheroids, are corrected. The new analysis shows that drops charged to less than the Rayleigh limit lose shape stability at turning points, with respect to external field strength, and that the instability seen in experiments of Doyle et al. in 1964 and others is not a bifurcation to a family of two-lobed shapes, but rather is a related imperfect bifurcation.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 91 (1987), S. 1137-1143 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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