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  • 1
    Electronic Resource
    Electronic Resource
    Thermodynamics of a quadrupolar hard diatomic fluid using a perturbation theory with nonspherical reference system (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 4636-4642 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100348a046
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  • 2
    Electronic Resource
    Electronic Resource
    The solution of the reference hypernetted chain equation for the dipolar hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2581-2586 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reference hypernetted chain equation (RHNC) for a fluid of dipolar hard diatomics was solved numerically. Three choices for the reference bridge function B0(12), were examined. The simplest, B0(12)=0 (HNC) and B0(12) corresponding to the uncharged homonuclear hard diatomic fluid, computed from simulation data and by the Percus–Yevick approximation. The computed fluid structure [i.e., the g(12) expansion coefficients] showed a remarkable quantitative agreement with the structure obtained from a mean reaction field Monte Carlo simulation. The same applied to the configurational energy. The values for the dielectric constant, however, furnished only qualitatively indications of the density dependence of this quantity. The probable origin of this discrepancy is analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457018
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  • 3
    Electronic Resource
    Electronic Resource
    Background and bridge functions for the homonuclear hard diatomic fluid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7330-7337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(βu) for a hard diatomic fluid. The "series'' function S(12) is also computed from MC data by means of an integral equation procedure. Thus, the Bklm(r) terms of the harmonic series of the bridge function B(12) can be easily obtained. The spherical harmonic expansion has proved an efficient tool to deal with these angular functions since the series is very rapidly convergent. We also have investigated the Percus–Yevick approximation both for the S(12) and the B(12), and a remarkable qualitative agreement with our MC data is found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456212
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  • 4
    Electronic Resource
    Electronic Resource
    Monte Carlo simulations of a hydrophobic weak polyelectrolyte. Charge distribution as a function of conformation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 4231-4232 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations were performed to obtain the distribution of charged segments around the center of mass in a lattice-model, isolated weak polyelectrolyte with attractive segment–segment (hydrophobic) interactions. The charge distribution (relative to the mean ionization for a given state) is shown to depend essentially on chain conformation (stiffness).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466227
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  • 5
    Electronic Resource
    Electronic Resource
    Pair connectedness functions and percolation in highly charged electrolyte solutions (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 9037-9046 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of highly charged electrolyte solutions is investigated through a percolation approach. The systems, simulated by standard Monte Carlo methods, include several 2:2 aqueous solutions with concentrations ranging from 0.25 to 2 M and one 1:1 electrolyte at 1 M concentration. The ion–ion pair connectedness functions and related quantities have been computed. Two ions are considered connected if they are closer than a predefined distance. Besides this geometric criterion, an energetic condition (i.e., only particles with unlike charge signs are allowed to form directly connected links) has also been employed. The clusters obtained via the geometric and the energetic conditions are substantially different for the 1:1 electrolyte while the 2:2 solutions show a cluster structure almost independent on the criterion used. The percolation thresholds exhibit a nonmonotonic variation with concentration. A minimum in the percolation threshold has been observed at the higher concentrations investigated for the 2:2 systems; the shape of the curve and the limiting values for infinitely dilute solutions suggest the appearance of a maximum at concentrations lower than those studied in this paper. In addition, the critical exponents α, γ, and τ have been computed. The result for α significantly differs from the values reported for three dimensional lattices but it agrees with those obtained for the Lennard-Jones fluid. In contrast, the γ and τ exponents for 3D lattice systems and for our electrolyte solutions seem to be coincident.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465571
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  • 6
    Electronic Resource
    Electronic Resource
    Ionic distribution around simple DNA models. I. Cylindrically averaged properties (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8273-8284 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Properties depending on the radial ionic concentration profiles are calculated by Monte Carlo simulation for several simple B-DNA models in the presence of added (monovalent) salt up to 2.5 M concentration. The models include both homogeneously and discretely charged polyions. Besides, the effect of hard and soft repulsive forces is considered. A novel model which represents the DNA grooved structure in a simplified manner is introduced. From a methodological point of view, special attention is paid to the treatment of long-range forces along the axial direction. Exact formulas for discretely charged polyelectrolytes are used. Regarding the density profile results, it is concluded that the main effect is not due to the discreteness of the positions of the charges, i.e., homogeneously charged models lead to properties not significantly different from discretely charged ones. A similar statement holds for the comparison between hard and soft models. Nevertheless, the inclusion of the grooved shape of DNA modifies this behavior. A double hump in the concentration profile function is brought about by the coupling between repulsive and coulombic forces in the grooved model. It is shown that not only this but also other properties of full atomic models of DNA are adequately predicted by our simplified grooved model. Finally, at high concentrations of added salt, it is seen that the condensed ionic cloud overneutralizes the polyelectrolyte charge. This charge reversal phenomenon, which is observed in all the models studied, has not been previously observed due to the high salt concentration required. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470191
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  • 7
    Electronic Resource
    Electronic Resource
    Ionic association in electrolyte solutions: A Voronoi polyhedra analysis (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 10892-10898 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Voronoi polyhedra (VP) analysis of ionic solutions generated via Monte Carlo simulations for a wide range of concentrations and ionic charges are reported. The properties investigated are the VP volumes, VP surface shared with unlike/like-ions and VP nonsphericity configurational mean values distributions. The study shows that high concentrations favor a molten salt like structure while low concentrations tend to disrupt such ordering so small aggregates are more likely. The degree of separation between these forms is strongly determined by the charge of the ions. In the limit of low concentrations/high ionic charge, small clusters with some chainlike character are present which anticipates several features characteristic of the low density liquid-gas transition of the restricted primitive model. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467839
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  • 8
    Electronic Resource
    Electronic Resource
    Connectivity in a binary mixture of randomly centered spheres with selective particle clustering (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1769-1770 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report simulation results for the pair-connectedness functions and the percolation threshold of a binary mixture of randomly centered spheres with selective particle clustering. The study is intended to check integral equation results and to provide a reference to assess association phenomena in ionic systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466606
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  • 9
    Electronic Resource
    Electronic Resource
    The Voronoi polyhedra as tools for structure determination in simple disordered systems (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 4211-4215 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100118a044
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  • 10
    Electronic Resource
    Electronic Resource
    Extension of the optimized RHNC equation to multicomponent liquids (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2249-2256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have extended the optimized reference-hypernetted chain formalism to multicomponent liquids. The reference system is constructed from a mixed hard spheres fluid with additive diameters whose structural and thermodynamic properties have been conveniently parametrized. The theory is applied to binary liquid mixtures interacting through a repulsive Lennard-Jones potential as well as the complete Lennard-Jones potential; calculated results are in excellent agreement with those of numerical simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453153
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