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  • American Institute of Physics (AIP)  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics studies of self-interstitials in ice Ih (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 2408-2413 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We carried out molecular dynamics simulations of interstitial water molecules in ice to clarify behavior and vibrational properties of self-interstitials in ice. We used an atom–atom potential model developed by Kumagai et al. [N. Kumagai, K. Kawamura and T. Yokokawa, Mol. Sim. 12, 177 (1994)] which allows intramolecular motions. We confirmed high reliability of the potential model for reproducing the structure and vibrational spectra of ice. From trajectory observations of self-interstitials, we found that a stable interstitial site is an uncapped trigonal site. By comparing power spectra of vibrational motions for self-interstitials with that of matrix ice, we found that the large formation entropy of the interstitial molecule is attributed to much higher density of states in a low frequency region for the interstitial than that for the matrix. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472108
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  • 2
    Electronic Resource
    Electronic Resource
    Polarized librational spectra of proton-ordered ice XI by molecular dynamics simulations (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 4894-4899 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A complete set of vibrational spectra of ice XI, proton-ordered phase of ice Ih, has been obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model which allows unconstrained atomic motions. A remarkable difference between the power spectra of ice Ih and of ice XI was found in the librational band. In ice XI four major librational peaks were observed and assigned to three librational modes: wag, twist, and rock, whereas ice Ih is well known to have a broad librational band. Moreover, characteristic spectral properties, due to the ferroelectric structure of ice XI, were observed in the polarized power spectra of the atom velocities along the crystal axes. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477100
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  • 3
    Electronic Resource
    Electronic Resource
    The structure and dynamics of doubly occupied Ar hydrate (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 9414-9420 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It has been speculated that small guest molecules such as Ar, Kr, N2, and O2 may doubly occupy the large cages of the type II structure of clathrate hydrate. In this study we examined this possibility on Ar hydrate with molecular dynamics calculations. It was found that the total energy and pressure of the system increased significantly when the large cages were doubly occupied. Furthermore, even though Ar clathrate with double occupancy may be stabilized by external pressure, the cubic structure is severely distorted. Owing to restricted empty space, the motions of the Ar atoms in doubly occupied large cages are highly correlated and give a unique stretch vibrational band that can be used for characterization. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1414378
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