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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5681-5684 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We derive a simple estimating formula for rate coefficients of three-body ion atom association in gases and compare its predictions to experimental data on ion association and three-body radiative charge transfer reactions of singly- and doubly-charged rare-gas ions. The formula appears to reproduce most experimental data quite well. It may be useful for estimating the rates of reactions that have not been studied in the laboratory.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 1378-1379 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4531-4540 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method for the construction and classification of single-electron molecular orbitals and spin orbitals by applying the theory of a fiber bundle has been developed. The molecule is described in terms of the vector bundle with the set of labels of constituent atoms and a space of atomic orbitals being respectively the base and a standard fiber. The configuration space of the molecule is that of all cross sections of this fiber bundle. It has been demonstrated that the factorization of the molecular symmetry group action in the space of all cross sections into the positional and one-center factor representations allows one to obtain some new classification indices related to these factors. In some important cases it yields a unique classification scheme of molecular orbitals, based entirely on the symmetry group of the molecule.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2399-2400 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 36 (1995), S. 3619-3624 
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: A scenario is discussed in a Kaluza–Klein type of space–time with a cosmological constant for an inhomogeneous matter field obeying an equation of state p=kρ≠p5, where k is a constant, p is the isotropic pressure in the three-space, and p5 is that for the extra fifth dimension. It is found that the usual three-dimensional space expands exponentially while, depending on the signature of the arbitrary constants of integration, the extra scale either expands indefinitely or exhibits the desirable feature of dimensional reduction. It is interesting to point out that in the former case both the scales do not show any big bang type of singularity. Moreover, p5 automatically vanishes in this model. The present work is very general in nature because in special cases it reduces to some well-known solutions in the relevant field. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10544-10550 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An earlier integral equation approach to percolation in macromolecular fluids is extended to include attractive interactions between the sites representing flexible polymers. An analytic treatment based on the threadlike chain model shows that the percolation threshold near the theta temperature is closely related to the usual semidilute overlap concentration, and is significantly below the value found under athermal conditions. These results are consistent with the findings of numerical calculations on tangent-bead chain models. The location of the static percolation threshold in the density–concentration plane with relation to the liquid–vapor spinodal boundary is investigated. Numerically obtained results for the percolation thresholds for both flexible and rigid athermal, finite thickness, macromolecules are presented, which are consistent with prior findings based on the analytically tractable threadlike chain model. © 2001 American Institute of Physics.
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 9310-9317 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A heuristic treatment of the connectedness Ornstein–Zernike equation is developed for macromolecular fluids within the framework of the polymer reference interaction site model (PRISM). Results are presented for the critical volume fraction at the percolation threshold and for the mean number of interchain contacts per molecule for athermal rodlike and Gaussian coil-like particles. The results for rodlike particles are in qualitative agreement with prior investigations based on fully numerical solutions of the PRISM equations, and with computer simulations of ellipsoids. The method proposed here leads to the physically reasonable result that the percolation threshold for direct connectivity on the length scale of the molecular dimensions is closely related to the semidilute crossover concentration as usually defined, and can be generalized directly to multicomponent systems. © 2000 American Institute of Physics.
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 347-351 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An integral equation treatment of connectedness percolation in macromolecular fluids is extended to athermal mixtures of semiflexible and rodlike polymers. The percolation threshold for formation of a geometrically connected network of rodlike particles dispersed in a medium of flexible polymers is investigated as a function of the particle aspect ratio. Results are also presented for a one-component model of identical rodlike particles in the absence of a matrix. The dependence of critical volume fraction on rod aspect ratio is strikingly similar in both instances, and close to that predicted by an analytic thread-chain approximation. The primary effect of explicitly including the athermal, flexible, matrix polymer molecules is a reduction of the critical volume fraction by a factor which depends only weakly on the aspect ratio of the rodlike particles. © 2002 American Institute of Physics.
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4711-4722 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop a generalization of the Rouse model for the dynamics of a flexible, linear macromolecule. This dynamically disordered Rouse (DDR) model is based on a Smoluchowski equation for bead coordinates, in which the bead mobilities are stochastic variables which fluctuate between zero and a finite value. The DDR model may be regarded as a generalization of previous extensions of the Rouse model with nonuniform but time-independent bead mobilities to the case in which the mobilities of the beads are allowed to fluctuate. We focus on the contribution of intrachain relaxation processes to the viscoelastic shear modulus, G(t), of a macromolecular fluid. In the limit of rapid medium fluctuations, we recover for G(t) the prediction of the conventional Rouse model. For a slowly relaxing medium, G(t) is characterized by an initial decay, followed by a plateau, and a terminal decay regime exhibiting renormalized Rouse behavior, in qualitative agreement with the shear modulus of dense polymer fluids at short and intermediate times. The center-of-mass diffusion constant displays a crossover from the Rouse result to behavior controlled by obstacle relaxation as the lifetime of medium fluctuations is increased. © 1995 American Institute of Physics.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1595-1606 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work, we present calculations of the dynamic structure factor for monodisperse melts of linear polymers. Our calculations are based on a model in which a freely jointed chain encounters fluctuating obstacles whose relaxation is self-consistently determined from that of the chain conformation. The calculation of the structure factor is related to the solution of a one-dimensional random walk with dynamical disorder, which is treated within the dynamical effective medium approximation. This model has been applied previously to the calculation of the self-diffusion coefficient and the mean-squared displacement of a chain segment. We present calculations of the structure factor over a wide range of wave vectors, times, and entanglement molecular weights. Our predictions are compared with calculations from the theories of Ronca and of de Gennes, and with the experimental results for polyethylene-butylene-2 obtained by Richter et al. from neutron spin echo measurements. Our calculations show semiquantitative agreement with the experimentally determined structure factors for the time range accessible to these experiments.
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