Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    A new model with non-spherical interactions for dense polymer systems (1995)
    Springer
    Journal of computer-aided materials design 2 (1995), S. 1-8 
    Details
    ISSN: 1573-4900
    Keywords: Monte Carlo ; Modelling ; BPA-PC ; Ellipsoidal model ; Non-spherical interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Summary We introduce a new general model for the simulation of dense macromolecular systems. It consists of basic ellipsoidally shaped units stringed together to form chains, including branched and side chains. The ellipsoidally shaped unit can vary in its principal axes, allowing for flexible modeling of a chain. The variation in the main principal axis is used for the intramolecular potential of the bond type. Intramolecular units interact through a harmonic bond-angle potential and the intermolecular interaction is modelled by a confocally decreasing Lennard-Jones potential. We present the model for the special case of a polycarbonate and indicate the generalization to other cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00701677
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    A global-update simulation method for polymer systems (1993)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Theory and Simulations 2 (1993), S. 299-308 
    Details
    ISSN: 1018-5054
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed. For a dense system representing a polyethylene melt, we present data for the pair distribution function and the mean square displacement of a chain in the bulk. We also investigate the possibility of using a scaled Hamiltonian in the algorithm.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1993.040020301
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Ellipsoidal potential parameterization for bisphenol-A polycarbonate (1996)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 5 (1996), S. 1065-1074 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We present a coarse-grained parameterization for the intra- and intermolecular potential for bisphenol-A polycarbonate (BPA-PC). The parameterization is based on the ellipsoidal-shaped monomer unit model applied to BPA-PC. Because of the symmetries of the model a Lennard-Jones type or even a mere repulsive potential with the usual parameters suffices to model the non-bonded interactions. We determined the potential parameters from ab-initio quantum calculations for the BPA-PC monomer. Results of molecular dynamics simulations using our model compare favourably with experimental data.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1996.040050604
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...