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  • 1
    Electronic Resource
    Electronic Resource
    Singularity-free interpretation of the thermodynamics of supercooled water. II. Thermal and volumetric behavior (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 626-633 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: According to the singularity-free interpretation of the thermodynamics of supercooled water, the isothermal compressibility, isobaric heat capacity, and the magnitude of the thermal expansion coefficient increase sharply upon supercooling, but remain finite. No phase transition or critical point occurs at low temperatures. Instead, there is a pronounced but continuous increase in volume and a corresponding decrease in entropy at low temperatures, the sharpness of which becomes more pronounced the lower the temperature and the higher the pressure. We investigate the behavior of the response functions, equation of state, and entropy of a schematic waterlike model that exhibits singularity-free behavior, and thereby illustrate the simplest thermodynamically consistent interpretation that is in accord with existing experimental evidence on water's low-temperature anomalies. In spite of its simplicity, the model captures many nontrivial aspects of water's thermodynamics semiquantitatively. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476600
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  • 2
    Electronic Resource
    Electronic Resource
    A Lattice Model of Network-Forming Fluids with Orientation-Dependent Bonding: Equilibrium, Stability, and Implications for the Phase Behavior of Supercooled Water (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 3781-3792 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100011a054
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  • 3
    Electronic Resource
    Electronic Resource
    A single-bond approach to orientation-dependent interactions and its implications for liquid water (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 2647-2656 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple model of an associating fluid is proposed that accounts for the fact that hydrogen bonds are highly directional and favor the formation of locally open structures. The resulting analytical equation of state reproduces the distinguishing thermodynamic features of liquid water. In contrast to previous models in which the relationship between bonding and bulk density is assumed a priori, the extent of hydrogen bonding is derived in the present work from a simple microscopic model. Furthermore, by altering the parameters which control the geometric constraints on bonding, the model is able to exhibit the two thermodynamically consistent scenarios that can explain the observed behavior of supercooled liquid water, namely the two-critical-point and singularity-free scenarios. This suggests that the two scenarios are closely related through subtle features of the hydrogen-bond geometry. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479540
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  • 4
    Electronic Resource
    Electronic Resource
    Low frequency depolarized Raman spectra in water: Results from normal mode analysis (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5361-5366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Raman spectrum of water in the translational frequency regime has been interpreted in terms of localized vibrational density of states and, in seeming contradiction, in terms of contributions of long-range dipole induced dipole (DID) reactions. We show that these interpretations can be consistently understood by obtaining the Raman spectrum from the normal modes of the inherent liquid structures. We calculate the DID contributions to the Raman spectra for each individual mode, and show that the aggregate spectrum obtained agrees well with both the DID spectrum obtained directly from a molecular dynamics simulation and the spectrum obtained by simulating harmonic dynamics (i.e., exciting all the modes at once and calculating the DID spectrum from the resulting dynamical trajectory of the system).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467200
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  • 5
    Electronic Resource
    Electronic Resource
    Collective excitations in liquid water at low frequency and large wave vector (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7775-7776 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the collective modes of water using molecular dynamics with the ST2 model potential, by calculating the dynamic structure factor S(q,ω). We identify the previously reported "first'' sound mode to be due to the wave vector independent oxygen bending mode.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461354
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  • 6
    Electronic Resource
    Electronic Resource
    Limits of stability of the liquid phase in a lattice model with water-like properties (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 9863-9872 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Explicit study of the hydrogen bond network in water offers a microscopic approach to understanding the anomalous properties of water, while an alternate, thermodynamic approach is offered by the reentrant limit of stability (spinodal) conjecture. To relate the two approaches, we develop a lattice model based on microscopic considerations. We show that the model displays anomalous thermodynamic behavior that is in qualitative agreement with the behavior of water. We study the model in the mean field approximation and by numerical simulations. We explicitly demonstrate the interrelation between density maxima and the reentrance of the spinodal: both originate from the contribution of orientational degrees of freedom to the thermodynamics of the system. The metastable liquid state is bounded by a spinodal at positive pressures as well as negative pressures, where the positive pressure spinodal is the limit of stability with respect to the solid state. The liquid–gas and liquid–solid spinodals form a continuous locus, but the "critical'' properties of these two spinodals are quite different. While the response functions (specific heat, compressibility) diverge at liquid–gas spinodal, at the liquid–solid spinodal they do not—even though the response functions tend to higher values in the same fashion as occurs near the liquid–gas spinodal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464365
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  • 7
    Electronic Resource
    Electronic Resource
    Sound propagation in liquid water: The puzzle continues (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3881-3893 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Experimental and simulation studies of sound propagation in water have observed, at large wave vectors k (k(approximately-greater-than)0.25 A(ring)−1), a longitudinal sound mode with a velocity of about 3500 m/s, more than twice the hydrodynamic sound velocity. The relation between the hydrodynamic sound mode and the high frequency mode has been the center of contrasting interpretations. In this paper, we report extensive molecular dynamics simulations designed ad hoc to explore the intermediate and low k part of the collective spectrum. We calculate the dispersion relations for longitudinal and transverse collective modes from 0.026 to 1 A(ring)−1 for a range of temperatures. At all temperatures studied, the sound velocity increases with k. At the highest studied temperature, the sound velocity changes from values comparable to hydrodynamic sound velocity to ones observed by neutron scattering experiments. We show that the viscoelastic approximation describes the data satisfactorily. We also perform normal mode analysis of quenched liquid configurations to obtain further information about the behavior observed at intermediate frequencies (50–100 cm−1). We find further positive dispersion of the sound branch at these frequencies and indications which suggest the interaction of the sound branch with localized modes as the origin of such dispersion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466323
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  • 8
    Electronic Resource
    Electronic Resource
    Thermal Expansion and Stability Limits of Generalized van der Waals Fluids (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 6876-6884 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100078a034
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  • 9
    Electronic Resource
    Electronic Resource
    Supercooled water Going strong or falling apart? (1999)
    [s.l.] : Macmillan Magazines Ltd.
    Nature 398 (1999), S. 467-469 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] For a tiny, almost spherical molecule made of just three atoms, water exhibits remarkably rich behaviour. In the crystalline state, water exists in at least 12, and possibly 14, forms of ice. Echoes of this polymorphism are to be found in the amorphous state as well. When prepared as an ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/18982
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  • 10
    Electronic Resource
    Electronic Resource
    Physical chemistry Sculpting ice out of water (2002)
    [s.l.] : Nature Publishing Group
    Nature 416 (2002), S. 376-377 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] When water becomes cold enough, it freezes into ice. Capturing this everyday process on a computer, however, is far from routine. Although there have been simulations of water crystallization, researchers have usually managed this only by creating artificial conditions — for example, by ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/416376a
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