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  • 1
    Electronic Resource
    Electronic Resource
    Raman spectroscopy of fast pre-reactive, reactive, and post-reactive molecular motions in liquids (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7022-7029 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory is presented to study the effect on the isotropic Raman spectra of pre-reactive, reactive, and post-reactive molecular motions in the case of fast conformational changes. The reaction dynamics is pictured as a diffusion along the reaction coordinate and is supposed to obey a one-dimensional Smoluchowski equation. The resulting correlation functions exhibit several modes, some of which are generated by pre-reactive and post-reactive processes. Their spectral manifestation is studied in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456228
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  • 2
    Electronic Resource
    Electronic Resource
    Generalized random sequential adsorption (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8352-8360 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Adsorption of hard spherical particles onto a flat uniform surface is analyzed by using generalized random sequential adsorption (RSA) models. These models are defined by releasing the condition of immobility present in the usual RSA rules to allow for desorption or surface diffusion. Contrary to the simple RSA case, generalized RSA processes are no longer irreversible and the system formed by the adsorbed particles on the surface may reach an equilibrium state. We show by using a distribution function approach that the kinetics of such processes can be described by means of an exact infinite hierarchy of equations reminiscent of the Kirkwood–Salsburg hierarchy for systems at equilibrium. We illustrate the way in which the systems produced by adsorption/desorption and by adsorption/diffusion evolve between the two limits represented by "simple RSA'' and "equilibrium'' by considering approximate solutions in terms of truncated density expansions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459318
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  • 3
    Electronic Resource
    Electronic Resource
    Adsorption of a fluid in an aerogel: Integral equation approach (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 11289-11298 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we use an aerogel structure factor obtained from an off-lattice diffusion-limited cluster–cluster aggregation process. The predictions of the theory are in qualitative agreement with the experimental results, showing a substantial narrowing of the gas–liquid coexistence curve (compared to that of the bulk fluid), associated with weak changes in the critical density and temperature. The influence of the aerogel structure (nontrivial short-range correlations due to connectedness, long-range fractal behavior of the silica strands) is shown to be important at low fluid densities. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1420752
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  • 4
    Electronic Resource
    Electronic Resource
    Saturation coverage in random sequential adsorption of very elongated particles
    Amsterdam : Elsevier
    Physica A: Statistical Mechanics and its Applications 191 (1992), S. 248-252 
    Details
    ISSN: 0378-4371
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0378-4371(92)90534-W
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  • 5
    Electronic Resource
    Electronic Resource
    A structural comparison of random sequential adsorption and equilibrium configurations of spherocylinders (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 9164-9180 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of two-dimensional configurations of spherocylinders (discorectangles) generated by random sequential adsorption (RSA) is analyzed via the circular harmonic expansion of the pair distribution function and compared to that of equilibrium fluids at the same density. The structural differences are minimal for short particles but become more pronounced as the aspect ratio of the particles increases. An analysis of the correlations between particles which adsorb at high coverage with their nearest neighbors in saturated RSA configurations, reveals that the most probable relative orientation for particles with aspect ratio α≈2 is perpendicular. This observation helps to explain the maximum in saturation coverage as a function of particle elongation near the aspect ratio α=2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468046
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  • 6
    Electronic Resource
    Electronic Resource
    The pressure of a fluid confined in a disordered porous material (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4256-4260 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the Green–Bogoliubov method, we derive an expression for the thermodynamic pressure or grand potential density for a molecular model of a fluid confined in a disordered porous matrix. The expression is equivalent to the virial equation derived previously via the replica method [Rosinberg et al., J. Chem. Phys. 100, 5172 (1994)] but differs from an expression recently derived from the condition of mechanical equilibrium. It is concluded that the condition of mechanical equilibrium does not yield information about the thermodynamics of these systems. The thermodynamic pressure can be obtained from experiment indirectly by integrating the Gibbs adsorption isotherm and, in principle, by direct measurement. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470663
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  • 7
    Electronic Resource
    Electronic Resource
    Thermodynamics of fluids in quenched disordered matrices (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5172-5177 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the replica method, we derive the thermodynamic relations for a fluid in equilibrium with a quenched porous matrix. In particular, the appropriate Gibbs–Duhem equation is obtained as well as the equivalence between grand canonical and canonical ensembles. The exact compressiblity and virial equations are derived. Whereas the compressibility equation remains a direct and practical way to obtain the adsorption isotherm, the virial equation involves terms which do not relate easily to the properties of the fluid/matrix system. This explains the inconsistency between previous theoretical predictions and computer simulation results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467182
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  • 8
    Electronic Resource
    Electronic Resource
    Isotropic Raman study of ultrarapid proton-transfer reactions in aqueous mixtures (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 803-809 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory is presented to study the exchange broadening of isotropic Raman bands due to ultrarapid proton-transfer reactions. It represents a generalization of standard theories of Raman band profiles of nonreactive liquids. The variables describing the reaction are assumed to represent a dichotomic Markovian process. The spectral behavior of various AH/H2O mixtures is studied as a function of the exchange rate and the interplay of various band shaping mechanisms is discussed in detail. Finally, the potentialities of the Raman spectroscopy as a tool to measure the rate constant are critically assessed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451288
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  • 9
    Electronic Resource
    Electronic Resource
    Erratum: "Phase diagrams of single-component fluids in disordered porous materials: Predictions from integral-equation theory" [J. Chem. Phys. 106, 264 (1997)] (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 689-690 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478125
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  • 10
    Electronic Resource
    Electronic Resource
    Phase diagrams of single-component fluids in disordered porous materials: Predictions from integral-equation theory (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 264-279 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present the calculation of phase diagrams for fluids in disordered porous materials using theories based on the replica symmetric Ornstein–Zernike equations. We consider molecular models in which the porous medium is described by quenched disordered configurations of spheres and the fluid-fluid and matrix intermolecular potentials are the sum of a hard-sphere core and an attractive tail. Such models account for the combined effect of confinement, wetting, and disorder that are expected to be important to describe recent experimental observations. We use the replica method to derive the expressions relating the thermodynamic properties of the fluid inside the porous material to the pair distribution functions within the mean-spherical approximation and the optimized random-phase approximation (ORPA). We also consider higher-order corrections within the optimized cluster theory developed by Andersen and Chandler for bulk fluids. In most cases a vapor–liquid coexistence curve, similar to that observed for the bulk fluid, although displaced and somewhat narrowed, is obtained. The improved ORPA+B2/EXP approximation also predicts the appearance of a second fluid–fluid phase transition at a lower temperature. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474134
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