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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
    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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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    Electric double layer at a metal/electrolyte interface: A density functional approach (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2556-2561 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of electric double layer at a metal/electrolyte interface is studied here using a density functional approach for the metallic electrons as well as the ions of the electrolyte. The metal is represented by a jellium and the electrolyte is modeled as an ensemble of charged hard sphere ions. The minimization of the total energy which includes the interaction of metallic electrons with the electrolyte ions yields the electron and the ion density distribution at the interface. The calculated interfacial capacitance compares quite well with the reported experimental results. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468685
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  • 7
    Electronic Resource
    Electronic Resource
    Auger electron spectroscopy of molecules: Angular and spin correlation with photoelectrons from rotating linear molecules (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8359-8370 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A detailed theoretical framework is developed for studying sequential emission of a photoelectron and an Auger electron from a rotating linear molecule with information on momenta and spin-polarization of the departing particles. Identical expressions, except, of course, for different dynamical amplitudes, in both the Hund's coupling schemes (a) and (b) are obtained for the three different correlation functions considered in this paper. The use of the parity adapted wave functions for the molecular states involved results in, among other things, the presence of only a finite number of harmonics for each of the directions included in the correlation function. Several specific photon-propagation, electron-detection configurations are suggested for which the general correlation functions derived herein become particularly simple. The correlation between the Auger and the photoelectrons is shown to become, under specific conditions, completely isotropic for all bound molecular orbitals, whatever may be their symmetries, from which pair of electrons comes out. This analysis is independent of any dynamical calculations which can be performed in a hierarchy of approximations beginning from semiempirical phenomenological models to sophisticated ab initio methods. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468827
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  • 8
    Electronic Resource
    Electronic Resource
    Analysis and characterization of data from twinned crystals (1999)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 1750-1758 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is difficult but not impossible to determine a macromolecular structure using X-ray data obtained from twinned crystals, providing it is noticed and corrected. For perfectly twinned crystals, the structure can probably only be solved by molecular replacement. It is possible to detect and characterize twinning from an analysis of the intensity statistics and crystal packing density. Tables of likely twinning operators and some examples are discussed here.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444999009968
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  • 9
    Electronic Resource
    Electronic Resource
    Crystallization and preliminary crystallographic studies on the mannose-specific lectin from garlic (1997)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 53 (1997), S. 787-788 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A mannose-specific agglutinin from garlic (Allium sativum) which forms part of a well conserved super-family of bulb lectins has been purified and crystallized by the hanging-drop vapour-diffusion technique, by equilibrating with a 20% solution of PEG 8000 in the presence of α-D-mannose. Crystals of the dimeric form of this protein are monoclinic C2 with unit-cell dimensions a = 203.2, b = 43.8, c = 79.3 Å and β = 112.4° and have two dimers in the asymmetric unit. Data have been collected to 2.4 Å resolution and the structure solved by molecular replacement using the coordinates of the snowdrop lectin as the search model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444997007385
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  • 10
    Electronic Resource
    Electronic Resource
    Water-dependent domain motion and flexibility in ribonuclease A and the invariant features in its hydration shell. An X-ray study of two low-humidity crystal forms of the enzyme (1995)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 703-710 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of 88 and 79% relative humidity forms of ribonuclease A, resulting from water-mediated transformations, have been refined employing the restrained least-squares method using X-ray data collected on an area detector to R = 0.173 for 15 326 observed reflections in the 10–1.5 Å resolution shell and R = 0.176 for 8534 observed reflections in the 10–1.8 Å shell, respectively. The comparison of these structures with those of the native, the phosphate-bound and the sulfate-bound forms demonstrates that the mobility of the ribonuclease A molecule involves hinge-bending movement of the two domains and local flexibility within them, particularly at the termini of regular secondary structures and in loops. The comparison also leads to the identification of 31 invariant water molecules in the hydration shell of the enzyme, many of which are involved in holding different parts of the molecule together and in stabilizing local structure. The conformational changes that accompany the partial removal of the surrounding water, particularly those observed in the 79% form, could be similar to those that occur during enzyme action.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444994014794
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