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  • 1
    Electronic Resource
    Electronic Resource
    A perturbative density functional theory of inhomogeneous fluid mixture (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 8628-8635 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple perturbative density functional approach has been developed for an inhomogeneous fluid mixture based on a functional Taylor expansion of the free energy in terms of the density inhomogeneity up to third order. A new approximation for the three-body correlation function for the mixture is proposed and the theory is applied to predict the structure of hard-sphere mixture near a hard wall. The calculated density profiles for both the components are found to agree quite well with the corresponding computer simulation results. This theory for an inhomogeneous fluid is also applied to study the structure of a homogeneous hard-sphere mixture, for which the calculated radial distribution functions are found to compare well with the corresponding results obtained from the Fourier transform of the structure factors from the Percus–Yevick theory of liquid mixtures. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478770
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  • 2
    Electronic Resource
    Electronic Resource
    A perturbative density functional approach to the structure of colloidal suspension (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 7493-7500 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple perturbative density functional approach which incorporates the three-body correlation in an approximate manner is used to study the structure of inhomogeneous as well as homogeneous colloidal suspension. The suspension is modeled as a one component fluid of charged macro particles interacting with the well known Derjaguin-Landau-Verwey-Overbeek (DLVO) potential. We have calculated the density profiles of inhomogeneous colloidal suspension in front of a highly repulsive charged wall as well as in a planar slit consisting of two parallel planar charged walls. The radial distribution function g(r) of the homogeneous suspensions of charged colloidal particles has also been calculated by making use of the well known Percus identity which relates the density distribution of an inhomogeneous fluid to the g(r) of the corresponding homogeneous fluid when the external potential responsible for the inhomogeneity is the interparticle potential itself. The calculated results on the density profiles and g(r) obtained from the present approach are found to be in closer agreement with the simulation results and show a marked improvement over those obtained from perturbative as well as nonperturbative density functional theories presented in earlier works. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476169
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  • 3
    Electronic Resource
    Electronic Resource
    Density functional approach to the structure of uniform fluids (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 2762-2770 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of uniform fluids is studied here by using a density functional approach. The key property of interest is the radial distribution function which is essentially the density distribution in the field of a tagged fluid particle. The theory is applied to the neutral fluid mixture as well as ionic fluids. The only inputs used are the first and second order direct correlation functions. For the uniform fluid mixture, the different auto- and cross-distribution functions are found to show density oscillation depending upon the different diameters and the results are quite comparable to the results obtained through Fourier transform. The work is extended to a uniform electrolyte within the restricted primitive model using a correlation function corresponding to the mean spherical approximation. Once again the results are quite good and compare well with the results obtained from the usual Fourier transform technique. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473374
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  • 4
    Electronic Resource
    Electronic Resource
    Structure of inhomogeneous dipolar fluids: A density functional approach (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 2752-2761 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional approach is developed for inhomogeneous dipolar fluids consisting of dipolar hard spheres in presence of external electric fields. The theory is applied to two systems, viz. a confined fluid between two planar charged walls where the field is uniform, and also a fluid where the dipoles are subjected to a radial field due to a uniformly charged hard sphere ion at the centre. A nonperturbative weighted density approximation is employed to incorporate the effect of short range hard sphere-like correlations while the long-range effects are obtained perturbatively. The nonuniform density is expanded in terms of spherical harmonics and the correlation function used as input corresponds to the mean spherical approximation. In the case of planar geometry, the calculated density and polarization profiles are quite comparable with the available simulation and other results. In the presence of the radial field, the polarization exhibits oscillations showing a clear variation of the effective dielectric constant within the interface. This theory also gives an approximate estimate of the static solvation energy of an ion in a dipolar solvent. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473373
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  • 5
    Electronic Resource
    Electronic Resource
    Density functional theory of adhesive hard sphere fluids (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 1576-1584 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a simple density functional approach to study the structure of homogeneous as well as inhomogeneous adhesive hard sphere fluid. Radial distribution function g(r) of the homogeneous adhesive hard sphere fluid is calculated by making use of the well known Percus identity which relates the density distribution of an inhomogeneous fluid to the g(r) of the corresponding homogeneous fluid when the external potential responsible for the inhomogeneity is the interparticle potential itself. We have also studied the local density distribution of the same fluid confined in a planar slit consisting of hard walls. The input required for the calculation is the two-particle direct correlation function of the bulk fluid, which is taken from the analytical results corresponding to the Percus Yevick approximation. Both perturbative and nonperturbative weighted density approaches are employed and the calculated radial distributions as well as the density profiles are shown on an average to compare quite well with results from computer simulation. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473286
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  • 6
    Electronic Resource
    Electronic Resource
    Colloidal suspensions in charged cylindrical pores: A perturbative density functional approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1737-1745 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple theoretical scheme based on a perturbative density functional approach using an approximate three-particle correlation function in conjunction with a sum rule relating the bulk pressure with the free energy functional of an inhomogeneous system has been proposed to study the structure of a model colloidal suspension (with screened Coulomb interaction) confined in a charged cylindrical pore. The calculated density profiles for the confined colloidal suspension for different values of the wall charges are shown to compare well with the available computer simulation results. The importance of the third order term has been demonstrated through the significantly better agreement of the present results as compared to those based on second order perturbative approach. The relative contribution of the third order term, however, is shown to depend on the screening parameter and hence the salt concentration in the suspension. The effect of the diameters of the cylindrical pores on the density profiles is also investigated. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479434
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  • 7
    Electronic Resource
    Electronic Resource
    Density functional approach to the solvent effect on the dynamics of nonadiabatic electron transfer reactions (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3172-3178 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional approach is proposed for calculating the activation free energy in a nonadiabatic electron transfer reaction where the molecular nature of the solvent is incorporated in a self-consistent manner. The overall electron transfer rate constant is obtained by taking into account the static as well as dynamic aspects of solvent effects. Illustrative numerical results are presented for both the activation barrier and the electron transfer rate constant. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468628
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  • 8
    Electronic Resource
    Electronic Resource
    Study of the kinetic energy density functional in the locally linear potential approximation (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5778-5783 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A kinetic energy density functional based on a locally linearized approximation for the potential has been investigated through calculation using accurate Hartree–Fock densities for several atoms. The integrated and the local values of this kinetic energy density as well as the local behavior of its functional derivative are compared with corresponding quantities for Hartree–Fock and other existing kinetic energy functionals including a newly suggested one. With an N-dependent correction factor, this functional shows better agreement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449656
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  • 9
    Electronic Resource
    Electronic Resource
    Sedimentation equilibrium of a suspension of adhesive colloidal particles in a planar slit: A density functional approach (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 384-391 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The sedimentation equilibrium of a colloidal suspension modeled as a collection of adhesive hard-sphere particles confined in a planar slit pore is studied by using a density functional approach with a newly developed approximation in which the repulsive part of the adhesive hard-sphere interaction potential is treated within weighted density functional theory while the attractive part is evaluated by a third-order perturbative approach. The calculated density profiles obtained from this approach for the adhesive hard-sphere fluid confined in a slit pore in the absence of gravitational field is in excellent agreement with the available computer simulation results for varying pore sizes and stickiness parameters of the potential. The same approach applied to the study of the effect of gravitational field on the equilibrium structure of the system predicts density profiles exhibiting strong oscillation at the bottom of the pore with a decreasing tail approaching the upper wall. The interplay between the packing effect due to confinement by the walls, gravitational field, and attractive forces among the particles determines the structure of the density profiles. The effect of all these parameters on the distribution of the colloidal particles in the confined environment is investigated. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1421354
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  • 10
    Electronic Resource
    Electronic Resource
    Density-determined orthonormal orbital approach to atomic energy functionalsa) (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 3307-3315 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Orthonormal orbitals systematically constructed from the electron density are employed to obtain various closed expressions for approximate atomic energy functionals. A three-dimensional generalization of a construction originally due to Harriman is proposed. Numerical assessments are made of several new density functionals by evaluating them using accurate Hartree–Fock densities and by solving the corresponing Euler equations for electron density. The molecular virial theorem is stated and proved in a form particularly suitable for density functional theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448229
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