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  • 1
    Electronic Resource
    Electronic Resource
    Erratum: Molecular orientation near liquid–vapor interface of methanol [J. Chem. Phys. 90, 2398 (1989)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7782-7782 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461358
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular orientation near liquid–vapor interface of methanol: Simulational study (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2398-2407 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Computer simulations with molecular dynamics technique were carried out to investigate properties of liquid–vapor interface of methanol for a wide temperature range of 160–350 K. The estimated surface excess thermodynamic quantities, especially surface entropy, are characteristic of strongly hydrogen-bonding liquids, but the density profile resembles that of simple fluids. Orientational structuring near the surface was also studied, and one apparent tendency, much stronger than that of water, was observed; the methanol molecule projects its methyl group toward the vapor phase. This orientational ordering can be understood as a result of putting a hydrophobic methyl group outside of liquid phase to maximize the number of hydrogen bonds near the surface for energetical stabilization. A considerable part of the thermodynamic anomaly is due to this orientational ordering. Since the electric dipole is almost parallel to the surface in this orientation, the calculated surface potential is quite small, about −30 mV at room temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455982
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  • 3
    Electronic Resource
    Electronic Resource
    Study on liquid–vapor interface of water. I. Simulational results of thermodynamic properties and orientational structure (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3233-3245 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations have been carried out for liquid–vapor interface of water and also of Lennard-Jones system. Surface tension and surface excess energy are calculated, from which surface excess entropy is evaluated. These thermodynamic quantities suggest the existence of some liquid-structural change near the surface of water, which is not seen in Lennard-Jones system. For water, orientational structuring near the surface is studied and two types of orientation are found. In the vapor side, a water molecule has a tendency of projecting one hydrogen atom toward the vapor, and in the liquid side, a molecule prefers to lie down on the surface with both hydrogen atoms slightly directed to the liquid. From these results, surface potential χ can be evaluated to be about +0.16 V at T=300 K, which confirms recent experimental results. The ellipticity coefficient is also discussed and the assumption often used in analysis of experimental results of ellipsometry is found to be inadequate for water due to the structural change. These observed orientational orderings are qualitatively consistent with results of molecular theory of surface recently developed and also with simulational results of water near hydrophobic walls.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453919
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  • 4
    Electronic Resource
    Electronic Resource
    Liquid–vapor interface of water–methanol mixture. I. Computer simulation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1464-1472 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of molecular dynamics computer simulation are presented for liquid–vapor interface of water–methanol mixture of various compositions at room temperature. The composition dependence of calculated surface tension is typical of aqueous solutions of organic compounds. The outermost surface layer is saturated with methanol even at low bulk concentrations of methanol. The density profile of each component seems oscillatory at some compositions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464310
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  • 5
    Electronic Resource
    Electronic Resource
    Density dependence of rotational relaxation of supercritical CF3H (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8594-8601 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polarized and depolarized Raman scattering measurement and molecular dynamics (MD) calculations have been performed for supercritical CF3H at various densities along an isotherm higher than Tc by about 6 K in order to investigate the density dependence of rotational relaxation. The rotational autocorrelation functions obtained from both methods, which are in satisfactory agreement with each other, showed liquid-like diffusional decay for the fluid at densities higher than ρc. The function changed in shape continuously to a nearly free-rotor-like one at the lowest density going through the oscillatory ones at intermediate densities. The detailed analysis based upon the MD trajectories has been done in order to clarify the relaxation mechanism at each density. Applicability of the J-extended diffusion model was also examined. They showed that the density dependence of the rotational relaxation may be explained in terms of the states of molecular aggregation in the fluid. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470118
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  • 6
    Electronic Resource
    Electronic Resource
    Evaporation and condensation at a liquid surface. I. Argon (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7904-7911 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics computer simulations were carried out to investigate the dynamics of evaporation and condensation for argon at the temperature of 80 and 100 K. From the decrease of the survival probability of vapor molecules, the ratio of self reflection to collision is estimated to be 12%–15%, only weakly dependent on the temperature. This suggests that argon vapor molecules are in the condition of almost complete capture, and the condensation is considered to be a barrierless process. The total ratio of reflection which is evaluated with the flux correlation of condensation and evaporation is 20% at both temperature. The difference between these two ratios of reflection is ascribed to a phenomenon that vapor molecules colliding with the surface drive out other liquid molecules. This molecule exchange at the surface is as important as the self-reflection, and the conventional picture of condensation as a unimolecular chemical reaction is not appropriate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468216
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  • 7
    Electronic Resource
    Electronic Resource
    Evaporation and condensation at a liquid surface. II. Methanol (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7912-7917 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rates of evaporation and condensation of methanol under the vapor–liquid equilibrium condition at the temperature of 300 and 350 K are investigated with a molecular dynamics computer simulation. Compared with the argon system (reported in part I), the ratio of self-reflection is similar (∼10%), but the ratio of molecule exchange is several times larger than the argon, which suggests that the conventional assumption of condensation as a unimolecular process completely fails for associating fluids. The resulting total condensation coefficient is 20%–25%, and has a quantitative agreement with a recent experiment. The temperature dependence of the evaporation–condensation behavior is not significant.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468217
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  • 8
    Electronic Resource
    Electronic Resource
    Studies of liquid water by computer simulations. V. Equation of state of fluid water with Carravetta–Clementi potential (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 589-598 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pressure of liquid water at normal density is obtained by molecular dynamics simulations based on four intermolecular potential functions derived from quantum chemical calculations of the water dimer; Matsuoka–Clementi–Yoshimine, Carravetta–Clementi, Clementi–Habitz, Yoon–Morokuma–Davidson. Among them, the Carravetta–Clementi potential gives the most reasonable temperature-dependence of pressure, although the absolute value is large compared with the experimental one. The fluid state is surveyed over a wide range of temperature and density with the Carravetta–Clementi potential. The equation of state of fluid water is determined by a least-square fitting of the calculated energies and pressures at 347 state points. The anomalous properties of liquid water observed experimentally are nonempirically reproduced on a semiquantitative level. The calculated equation of state of liquid water is consistent with the Speedy–Angell conjecture on the limit of stability of the liquid phase.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453607
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  • 9
    Electronic Resource
    Electronic Resource
    Liquid–vapor interface of water–methanol mixture. II. A simple lattice-gas model (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1473-1485 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple lattice-gas model with a mean field approximation is presented to investigate qualitative features of liquid–vapor interface of water–methanol mixtures. The hydrophobicity of methanol molecules is incorporated by introducing anisotropic interactions. A rigorous framework to treat such anisotropy in a lattice-gas mixture model is described. The model is mathematically equivalent to an interfacial system of a diluted antiferro Ising spin system. Results of density profiles, orientational ordering near the surface, and surface excess thermodynamic quantities are compared with results of computer simulation based on a more realistic model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464311
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  • 10
    Electronic Resource
    Electronic Resource
    Rotational tunneling of methane on the surface of graphite (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 641-644 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Neutron scattering spectra from methane molecules adsorbed on a surface of graphite were observed by Newbery et al. They found four inelastic peaks in the temperature range lower than 30°K and assigned them to transitions between rotational tunneling states of methane molecules. This system was investigated by introducing both the interaction between methane molecules and that between a methane molecule and carbon atoms of graphite in order to explain the observed spectrum. It is shown that the system can be analyzed in terms of an effective field with tetrahedral symmetry.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180239
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