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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1416-1433 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A computationally efficient molecular dynamics implementation of a polarizable force field parametrized from ab initio data is presented. Our formulation, based on a second-order expansion of the energy density, models the density response using Gaussian basis functions derived from density functional linear response theory. Polarization effects are described by the time evolution of the basis function coefficients propagated via an extended Lagrangian formalism. We have devised a general protocol for the parametrization of the force field. We will show that a single parametrization of the model can describe the polarization effects of LiI in the condensed phase. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: One-dimensional chains of hydrogen-bonded water molecules are hosted in the noncrossing channels of bikitaite (Li2[Al2Si4O12]⋅2H2O), a rare natural lithium zeolite [C. S. Hurlbut, Jr, Am. Mineral. 42, 792 (1957); Ståhl et al., Zeolites 9, 303 (1989)]. We use first-principles methods to study such a mineral with different (Si, Al) ordering in the zeolite framework. The one-dimensional polymer of nondiffusing water molecules, one chain per channel, is arranged in such a way as to develop a permanent polarization parallel to the zeolite channel. We found that the one-dimensional and entropically unfavored water chain structure is stabilized by dipolar host/guest interactions between the dipolar water chain and the (reversed sign) dipolar framework. A ditrigonal distortion of the hexagonal arrangement of tetrahedra in the aluminosilicate bikitaite structure is probably at the origin of the net polarization of the framework, and is induced by the small-sized Li+ cations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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