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  • 1
    Electronic Resource
    Electronic Resource
    Recoil growth: An efficient simulation method for multi-polymer systems (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 3220-3228 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new Monte Carlo scheme for the efficient simulation of multi-polymer systems. The method permits chains to be inserted into the system using a biased growth technique. The growth proceeds via the use of a retractable feeler, which probes possible pathways ahead of the growing chain. By recoiling from traps and excessively dense regions, the growth process yields high success rates for both chain construction and acceptance. Extensive tests of the method using self-avoiding walks on a cubic lattice show that for long chains and at high densities it is considerably more efficient than configurational bias Monte Carlo, of which it may be considered a generalization. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477844
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A 118 nm vacuum ultraviolet laser/time-of-flight mass spectroscopic study of methanol and ethanol clusters in the vapor phase (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 6990-6999 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Clusters of methanol and ethanol formed above neat liquid samples were entrained in a supersonic jet of helium and probed in the expansion using 118 nm vacuum ultraviolet laser single-photon ionization/time-of-flight (TOF) mass spectrometry. Almost every cluster ion observed in the TOF mass spectra could be represented by the formula H(ROH)n+, where R=CH3 or C2H5, and n=1–5. Formation of these species is attributed to a well-established ionization pathway where each protonated (n−1)-mer originates from its n-mer neutral parent. Signals in the TOF mass spectra due to the protonated trimers H(CH3OH)3+ and H(CH3CH2OH)3+ were found to be the most intense and provides direct evidence that these particular cluster ions are "magic-number" structures. The possible relationships between the observed ion data and the neutral cluster vapor phase distributions are discussed. In this context, methanol and ethanol vapor cluster distributions at 298.15 K and at several pressures≥the equilibrium vapor pressure were computed using the grand canonical Monte Carlo and molecular dynamics techniques. Lastly, differences between these experiments and the results of bimolecular reaction studies are discussed. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1466467
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    Paper (German National Licenses)
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