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  • 1
    Electronic Resource
    Electronic Resource
    Oscillatory transients in a non-Markovian random walk (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6905-6911 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The probability distribution of a homogeneous non-Markovian random walk on the positive integers for which each step depends upon all prior states is computed and compared with its Markovian analog. Whereas the dispersion, amplitude, and entropy of the Markovian walk each increase monotonically for all times, this behavior is attained only for long times by the non-Markovian walk. The approach to monotonic time dependence is marked by decaying oscillations in each of these attributes. The unusual behavior of this walk may be related to the kinetics of the crystallization of supercooled droplets.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455314
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds (1985)
    s.l. : American Chemical Society
    Inorganic chemistry 24 (1985), S. 1542-1546 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00204a027
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  • 3
    Electronic Resource
    Electronic Resource
    A non-Markovian model of avalanche gain statistics for a solid-state photomultiplier (1989)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 65 (1989), S. 830-836 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A solid-state photomultiplier (SSPM) capable of continuously detecting individual photons of wavelength between 0.4 and 28 μm has recently been disclosed [Petroff et al., Appl. Phys. Lett. 51, 406 (1987)]. The initial response of the SSPM to a single photon is a fast, high-amplitude current pulse of between 104 and 105 electrons. The distribution of the pulse amplitudes possesses a strikingly and unexpectedly narrow dispersion. We present a phenomenological model of the SSPM avalanche process which successfully predicts the shape of the observed pulse-amplitude distribution by including small history-dependent effects on the carrier transport, effects heretofore ignored in the traditional (Markovian) treatments. The model clarifies the consequences of the electric field strength and the scattering of the electrons for the development of the avalanche in the SSPM.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.343073
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  • 4
    Electronic Resource
    Electronic Resource
    Comparison of the structure of harmonic aqueous glasses and liquid water (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6070-6077 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Glassy structures of water were generated by rapidly quenching configurations of 64 and 343 molecules of liquid water. The potential energy was then expanded through quadratic order around local minima generated this way and properties of the resulting harmonic system were calculated. The results were used to test the extent to which the structure of liquid water is similar to that of a harmonic aqueous glass. The radial distribution functions for the glass are remarkably similar to those of the liquid. The vibrational density of states for the glassy water exhibits a gap between 300 and 400 cm−1. The normal modes below 300 cm−1 correspond to molecular translations while the modes above 400 cm−1 are ascribed to molecular librations. Translational modes are almost entirely responsible for the broadening of oxygen–oxygen radial distribution function of the quenched configuration. They are also primarily responsible for the broadening of other radial distribution functions. Vibrational density of states leads to classical and quantum free energies for the harmonic system equal −9.62±0.12 and −8.89±0.12 kcal/mol, respectively, at T=300 K. Both free energies were found to be insensitive to sample size and to the configurational differences between the quenched structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453481
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical electron deformation density studies on chromium benzene tricarbonyl (1985)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 107 (1985), S. 2599-2604 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00295a006
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  • 6
    Electronic Resource
    Electronic Resource
    Thermal disruption of the inherent structure of simple liquids (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6027-6033 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Short range order in liquids formally may be viewed as an inherent structure (amorphous particle packings) that has been smeared by thermally induced vibrational distortions. In order to study these distortions, we have employed molecular-dynamics computer simulation, with steepest-descent quenching to potential energy minima, for a model system resembling liquefied noble gases. A typical multidimensional path connecting the liquid configuration to its quench packing is found to be tortuous and characteristic of substantial anharmonicity. In this respect, thermodynamically stable liquids differ qualitatively from crystals and low- temperature amorphous solids. On the basis of evidence from quench path geometry, and by observing how particle pairs redistribute as a result of the quench, an hierarchical domain clustering picture emerges to characterize vibrational anharmonicity in liquids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451517
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  • 7
    Electronic Resource
    Electronic Resource
    Chemical reactions in liquids: Molecular dynamics simulation for sulfur (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6460-6469 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A combination of two-atom and three-atom interactions has been selected to represent the structural chemistry of sulfur. This model potential exhibits divalency (bond saturation) and leads to the known preference for Sn molecules to form puckered ring structures. Using this representation of the interactions, molecular dynamics calculations have been performed for 1000 sulfur atoms at the experimental liquid density. Short-range order has been calculated for the low-temperature liquid consisting of S8 cyclic molecules, and agrees qualitatively with the (imprecise) available measurements. At elevated temperatures the cyclic S8 molecules in the simulation begin to break open, and their subsequent chemical reactions yield primarily linear polymeric species. A metastable reaction intermediate in the polymerization process has been identified, a "tadpole'' consisting of a diradical chain attached weakly to an S8 ring.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451426
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  • 8
    Electronic Resource
    Electronic Resource
    Multidimensional geometric aspects of the solid–liquid transition in simple substances (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4079-4085 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Any molecular system explores significantly different regions of the potential-energy hypersurface as the system is found, respectively, in the solid and liquid phases. We study in detail the multidimensional geometry of these different regions with molecular-dynamics calculations for 256 simple atoms in a fixed volume. The atomic interactions are chosen to represent the noble gases. The stable crystal for this model displays a face-centered cubic structure. We evaluate the local gradient and curvatures of the regions of the hypersurface sampled by the system for a wide range of temperatures. We observe that a significant fraction of the curvatures become negative in the region sampled by the system at temperatures even as low as one-fourth the melting temperature. Further, the curvature distribution changes dramatically with respect to temperature at the melting point. We also construct and evaluate a new distribution for the distance between the atoms in their instantaneous dynamical configurations and those in their corresponding "quenched'' configuration (i.e., the configuration found at the corresponding potential-energy minimum). With the help of this new distribution, we conclude that the quenched configurations which are encountered during the melting process are structures which contain vacancy-interstitial defect pairs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449826
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  • 9
    Electronic Resource
    Electronic Resource
    Sensitivity of liquid-state inherent structure to details of intermolecular forces (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 6413-6418 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Temperature dependence of short-range order has been systematically studied in two model atomic liquids, using molecular dynamics computer simulation linked to steepest-descent mapping of configurations onto potential minima. Owing primarily to differing attractive forces, the natural crystal structures differ for the two models (face-centered-cubic vs primitive hexagonal). Only one of these crystals is geometrically consistent with the number of particles (256) and boundary conditions (periodic, cubic cell) used for both. Nevertheless, both liquids were found to exhibit temperature dependence of short-range order arising solely from vibrational smearing of underlying temperature-independent inherent structure. The latter differs substantially for the two models, and in each case resembles a highly defective version of the corresponding crystal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449540
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  • 10
    Electronic Resource
    Electronic Resource
    Consequences of the balance between the repulsive and attractive forces in dense, nonassociated liquids (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 3335-3343 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Current theories successfully predict the equilibrium structure of many simple liquids near their triple point from the repulsive molecular forces alone. We present a simple model substance whose liquid structure cannot be predicted adequately with only the repulsions. Furthermore, the model's crystal structure changes drastically upon the removal of the attractions. This failure for our model to conform to the accepted picture of simple liquids gives us the opportunity to sharpen the boundary between substances which, respectively, may and may not be expected to so conform. We conclude that the structure of the corresponding solid deserves more weight than is conventionally given by modern theories of liquids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448954
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