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  • 1
    Electronic Resource
    Electronic Resource
    The effect of attractions on the structure of fused sphere chains confined between surfaces (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1608-1614 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of attractive interactions on the behavior of polymers between surfaces is studied using Monte Carlo simulations. The molecules are modeled as fused sphere freely rotating chains with fixed bond lengths and bond angles; wall–fluid and fluid–fluid site–site interaction potentials are of the hard sphere plus Yukawa form. For athermal chains the density at the surface (relative to the bulk) is depleted at low densities and enhanced at high densities. The introduction of a fluid–fluid attraction causes a reduction of site density at the surface, and an introduction of a wall–fluid attraction causes an enhancement of site density at the surface, compared to when these interactions are absent. When the wall–fluid and fluid–fluid attractions are of comparable strength, however, the depletion mechanism due to the fluid–fluid attraction dominates. The center of mass profiles show the same trends as the site density profiles. Near the surface, the parallel and the perpendicular components of chain dimensions are different, which is explained in terms of a reorientation of chains. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479421
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  • 2
    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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  • 3
    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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  • 4
    Electronic Resource
    Electronic Resource
    Generalized van der Waals density functional theory for nonuniform polymers (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1579-1584 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional theory is presented for the effect of attractions on the structure of polymers at surfaces. The theory treats the ideal gas functional exactly, and uses a weighted density approximation for the hard chain contribution to the excess free energy functional. The attractive interactions are treated using a van der Waals approximation. The theory is in good agreement with computer simulations for the density profiles at surfaces for a wide range of densities and temperatures, except for low polymer densities at low temperatures where it overestimates the depletion of chains from the surface. This deficiency is attributed to the neglect of liquid state correlations in the van der Waals term of the free energy functional. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480706
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  • 5
    Electronic Resource
    Electronic Resource
    Structure of electric double layers: A simple weighted density functional approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 9832-9838 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple weighted density functional approach is developed for inhomogeneous ionic fluids and applied to the structure of the electric double layer using the restricted primitive model where the ions are considered to be charged hard spheres of equal diameter. The formalism is nonperturbative with both hard-sphere and electrical contributions to the one-particle correlation function evaluated through a suitably averaged weighted density, the only input being the second-order direct correlation functions of the corresponding uniform system. The approach is designed in such a way, that the calculation of the weight function is decoupled from the weighted density. Numerical results on the ionic density profile and the mean electrostatic potential near a hard wall at several surface charge densities are shown to compare well with available simulation results. The corresponding results for the nonprimitive molecular solvent model provide insight into the layering effect and the charge inversion phenomena. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480319
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  • 6
    Electronic Resource
    Electronic Resource
    Structure of binary hard-sphere mixtures near a hard wall: A simple weighted-density-functional approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 6573-6578 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of binary hard-sphere mixtures near a hard wall is studied using a density functional theory. The formalism is based on a simple weighted density approach for the one-particle correlation functions of the nonuniform system, and requires as input only the one- and two-particle direct correlation functions of the corresponding uniform system. The approach is designed in a way, where the weight function is decoupled from the weighted density. Numerical results on the density profiles are shown to compare well with available simulation data. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479948
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  • 7
    Electronic Resource
    Electronic Resource
    Powered automatic measuring system for Langmuir probe plasma analysis (2001)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 72 (2001), S. 4312-4314 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: Langmuir probe analysis of a sputtering glow discharge leads to errors in measurements due to contamination of the probe surface by the sputter deposition from the target. An automatic Langmuir probe system using a personal computer has been designed. The design details and performance evaluation of this system are discussed in this article. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1412855
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  • 8
    Electronic Resource
    Electronic Resource
    Sequence design in lattice models by graph theoretical methods (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 1906-1914 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A general strategy has been developed based on graph theoretical methods, for finding amino acid sequences that take up a desired conformation as the native state. This problem of inverse design has been addressed by assigning topological indices for the monomer sites (vertices) of the polymer on a 3×3×3 cubic lattice. This is a simple design strategy, which takes into account only the topology of the target protein and identifies the best sequence for a given composition. The procedure allows the design of a good sequence for a target native state by assigning weights for the vertices on a lattice site in a given conformation. It is seen across a variety of conformations that the predicted sequences perform well both in sequence and in conformation space, in identifying the target conformation as native state for a fixed composition of amino acids. Although the method is tested in the framework of the HP model [K. F. Lau and K. A. Dill, Macromolecules 22, 3986 (1989)] it can be used in any context if proper potential functions are available, since the procedure derives unique weights for all the sites (vertices, nodes) of the polymer chain of a chosen conformation (graph). © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1332809
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  • 9
    Electronic Resource
    Electronic Resource
    A simple weighted-density-functional approach to the structure of inhomogeneous fluids (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 8509-8516 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple weighted-density-functional approach is developed for inhomogeneous fluids by approximating the excess free energy density functional by that of the corresponding uniform system evaluated at an effective density. This effective weighted density is obtained by a suitable local averaging procedure of the actual density distribution using a weight function which is evaluated only once at the bulk density, thus being decoupled from the weighted density. This approach does not involve any power series expansion or solution of any nonlinear differential equation at every point and each iteration, as is required in some of the analogous schemes. The new theory is applied to predict the structure of simple classical fluids, interacting with hard sphere, Coulombic as well as Yukawa potentials, under confinement in several geometries. The calculated results on the density profiles are shown to compare quite well with available simulation data. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1469617
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  • 10
    Electronic Resource
    Electronic Resource
    Cohomology theory and deformations of Z2-graded lie algebras (1990)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 31 (1990), S. 2822-2831 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The algebraic cohomology and the spectral sequences for a Z2-graded Lie algebra are briefly reviewed. The reducibility property of a strongly semisimple Lie superalgebra is established. The role of second and third cohomologies in the deformation of a Lie superalgebra is discussed. Using spectral sequences, the second cohomology of the full BRS algebra is shown to be the ground field and the third cohomology being trivial implies that osp(1,2) is the only graded Lie algebra obtained by deformation of the full BRS algebra. A similar analysis yields the superconformal algebra as a deformation of the super Poincaré algebra. The superconformal algebra so derived contains so(4,1) as the even part, ruling out the existence of negative curvature of a de Sitter universe!
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.528985
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