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  • 1
    Electronic Resource
    Electronic Resource
    Domain formation and system-size dependence in simulations of self-assembled monolayers (1993)
    s.l. : American Chemical Society
    Langmuir 9 (1993), S. 2351-2355 
    Details
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/la00033a017
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  • 2
    Electronic Resource
    Electronic Resource
    Vapor-liquid equilibria of model alkanes (1993)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 115 (1993), S. 6454-6455 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00067a088
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  • 3
    Electronic Resource
    Electronic Resource
    Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3376-3380 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The shear viscosity of a fully-flexible model for n-decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple-time step approach is used in conjunction with Nosé–Hoover chain dynamics to generate data in the canonical (NVT) ensemble. For comparison the shear viscosity is also computed in the standard microcanonical NVE ensemble. A model that accurately reproduces the experimental vapor–liquid coexistence curve is shown to yield excellent results for the shear viscosity at the state point under study. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469211
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  • 4
    Electronic Resource
    Electronic Resource
    Computer simulations of vapor–liquid phase equilibria of n-alkanes (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2126-2140 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For petrochemical applications knowledge of the critical properties of the n-alkanes is of interest even at temperatures where these molecules are thermally unstable. Computer simulations can determine the vapor–liquid coexistence curve of a large number of n-alkanes ranging from pentane (C5) through octatetracontane (C48). We have compared the predicted phase diagrams of various models with experimental data. Models which give nearly identical properties of liquid alkanes at standard conditions may have critical temperatures that differ by more than 100 K. A new n-alkane model has been developed by us that gives a good description of the phase behavior over a large temperature range. For modeling vapor–liquid coexistence a relatively simple united atom model was sufficient to obtain a very good agreement with experimental data; thus it appears not necessary to take the hydrogen atoms explicitly into account. The model developed in this work has been used to determine the critical properties of the long-chain alkanes for which experiments turned out to be difficult and contradictory. We found that for the long-chain alkanes (C8–C48) the critical density decreases as a function of the carbon number. These simulations were made possible by the use of a recently developed simulation technique, which is a combination of the Gibbs-ensemble technique and the configurational-bias Monte Carlo method. Compared with the conventional Gibbs-ensemble technique, this method is several orders of magnitude more efficient for pentane and up to a hundred orders of magnitude for octatetracontane. This recent development makes it possible to perform routinely phase equilibrium calculations of complex molecules. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469563
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  • 5
    Electronic Resource
    Electronic Resource
    Influence of surface topology and electrostatic potential on water/electrode systems (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 511-524 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used the classical molecular dynamics technique to simulate the ordering of a water film adsorbed on an atomic model of a tip of a scanning tunneling microscope approaching a planar metal surface. For this purpose, we have developed a classical model for the water–substrate interactions that solely depends on the coordinates of the particles and does not require the definition of geometrically smooth boundary surfaces or image planes. The model includes both an electrostatic induction for the metal atoms (determined by means of an extended Lagrangian technique) and a site-specific treatment of the water–metal chemisorption. As a validation of the model we have investigated the structure of water monolayers on metal substrates of various topology [the (111), (110), and (100) crystallographic faces] and composition (Pt, Ag, Cu, and Ni), and compared the results to experiments. The modeling of the electrostatic induction is compatible with a finite external potential imposed on the metal. This feature is used to investigate the structural rearrangements of the water bilayer between the pair of scanning tunneling microscope electrodes in response to an applied external voltage difference. We find significant asymmetry in the dependence on the sign of the applied voltage. Another result of the calculation is an estimate of the perturbation to the work function caused by the wetting film. For the conditions typical for operation of a scanning tunneling microscope probe, the change in the work function is found to be comparable to the applied voltage (a few hundred millivolts). © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469429
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  • 6
    Electronic Resource
    Electronic Resource
    Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 8442-8452 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100085a027
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  • 7
    Electronic Resource
    Electronic Resource
    Decane under shear: A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 10192-10200 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In a recent article [J. Chem. Phys. 102, 3376 (1995)] molecular dynamics (MD) was used to calculate the shear viscosity of liquid n-decane using an intermolecular potential that reproduces the liquid–vapor coexistence as well as the critical temperature. Semi-quantitative agreement with experiment was obtained. To further test the model, n-decane is examined under shear using reversible nonequilibrium molecular dynamics (NEMD) in both the isothermal–isobaric (NPT) and the canonical (NVT) ensembles. The algorithm proposed herein, for studying a molecular system, is an atomic version of the so-called SLLOD algorithm originally introduced by Edberg, Evans, and Morriss [J. Chem. Phys. 84, 6933 (1986)]. Results obtained by Daivis and Evans [J. Chem. Phys. 100, 541 (1994)] indicating the disappearance of a high shear-rate (γ) thickening regime when the simulations are performed in the NPT ensemble are corroborated. The "plateau'' region, where the viscosity is essentially independent of shear-rate, γ is examined in detail in order to interpolate back to the Green–Kubo value. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469922
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  • 8
    Electronic Resource
    Electronic Resource
    Erratum: Decane under shear: A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms [J. Chem. Phys. 103, 10192 (1995)] (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7797-7797 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471827
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  • 9
    Electronic Resource
    Electronic Resource
    A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3383-3385 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this Monte Carlo algorithm for polarizable force fields, the fluctuating charges are treated as special degrees of freedom subject to a secondary low-temperature thermostat in close analogy to the extended Lagrangian formalism commonly used in molecular dynamics simulations of such systems. The algorithm is applied to Berne's SPC-FQ (simple point charge–fluctuating charge) model for water. The robustness of the algorithm with respect to the temperature of the secondary thermostat and to the fraction of fluctuating-charge moves is investigated. With the new algorithm, the cost of Monte Carlo simulations using fluctuating-charge force fields increases by less than an order of magnitude compared to simulations using the parent fixed-charge force fields. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475773
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  • 10
    Electronic Resource
    Electronic Resource
    Monte Carlo investigations of hexadecane films on a metal substrate (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3184-3195 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structural properties of liquid n-hexadecane films, ranging in thickness from 1 to 4 nm and adsorbed on a flat metal (Au) surface, have been studied by the configurational-bias Monte Carlo method. Over the temperature range 350 K to 650 K, the substrate was found to induce a well-defined layering of the molecules for the portion of the film closest to the surface. Even at the highest temperature, this layering extends beyond a monolayer. In the surface layer, molecules are predominantly oriented with their long axes and their backbone zig–zag planes parallel to the substrate. Molecules close to the surface are also characterized by fewer gauche defects and are more densely packed than those present in the bulk region of the film. At a given temperature, the density and the characteristics of the molecules in the first adsorbed layer are substantially independent of the total thickness of the film. With increasing temperature, the layering diminishes and molecules in the first layer exhibit properties closer to those of the bulk liquid at a lower temperature. Comparisons are made with experiments and previous simulation studies on related systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470251
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