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  • 1
    Electronic Resource
    Electronic Resource
    Glass Transition in Polymer Melts: Study of Chain-Length Effects by Monte Carlo Simulation (1994)
    s.l. : American Chemical Society
    Macromolecules 27 (1994), S. 3658-3665 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00091a030
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  • 2
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of models for single polyethylene coils (1992)
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 3117-3124 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00038a015
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  • 3
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the glass transition in three-dimensional dense polymer melts
    Amsterdam : Elsevier
    Physica A: Statistical Mechanics and its Applications 201 (1993), S. 157-163 
    Details
    ISSN: 0378-4371
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0378-4371(93)90412-W
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  • 4
    Electronic Resource
    Electronic Resource
    Structural aspects of a three-dimensional lattice model for the glass transition of polymer melts: a Monte Carlo simulation
    Amsterdam : Elsevier
    Physica A: Statistical Mechanics and its Applications 204 (1994), S. 47-75 
    Details
    ISSN: 0378-4371
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0378-4371(94)90417-0
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  • 5
    Electronic Resource
    Electronic Resource
    On the internal temperature in polymer glass simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 3326-3333 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An approximate theory, including effects of the density, for the equilibrium properties of a polymer lattice model (bond-fluctuation model) is presented and compared with Monte Carlo simulations. Effects of the density are taken into account by balancing the volume requirements of the individual bond vectors with the pressure that a melt exerts at a given density. This simple theory yields rather accurate (to within a few percent) estimates for the chain length and temperature dependence of various quantities that scan different length scales of the polymers (bond length, radius of gyration, etc.). With the inclusion of the density, one can also design an improved definition of an internal temperature of the melt, which is distinct from the external temperature of the surrounding heat bath. When the melt falls out of equilibrium during the vitrification process, this internal temperature is expected to measure the temperature that the melt actually experiences, and may thus serve to eliminate the nonequilibrium effects from the simulation data. The extent to which this expectation is borne out by a comparison with the simulation is addressed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467580
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  • 6
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the glass transition in two- and three-dimensional polymer melts: Influence of the spatial dimension (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1616-1624 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This Monte Carlo simulation was undertaken to provide some qualitative insight into the dependence of the glass transition of polymer melts on the spatial dimension. To this end, two- and three-dimensional systems were simulated, in which we kept the external conditions, such as the density or the cooling schedule, the same for both dimensions. The melts, simulated by a lattice model (bond-fluctuation model), undergo a kinetic freezing, while being continuously cooled from the equilibrium liquid to the nonequilibrium glassy phase. The resulting glass transition as well as the other simulation results indicate that the spatial constraints are stronger in three than in two dimensions. This finding is reminiscent of the influence of the spatial dimension on the ability of a liquid to crystallize.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467782
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  • 7
    Electronic Resource
    Electronic Resource
    On the equation of state for thermal polymer solutions and melts (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7166-7179 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We measure the chemical potential in a polymer melt with a modification of Widom's insertion method. Our method is based on partial insertion of a testchain by controlling the interaction between the testchain and the melt by means of a control parameter. The chemical potential can be obtained from a single run in a multicanonical-like simulation over a wide range of temperatures and densities. From the chemical potential the osmotic pressure and the entropy are calculated. We study a variant of the bond fluctuation model of a polymer melt where an energy is gained when the bond vector is taken from the set (±3,0,0) lattice spacings (or permutations thereof). From extensive previous studies it is known that the model exhibits a glass-like freezing at low temperatures. We show that the configurational entropy decreases strongly when one cools the system through this transition, but it remains distinctly nonzero in the glass phase. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470345
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  • 8
    Electronic Resource
    Electronic Resource
    Simulation Studies on the Dynamics of Polymers at Interfaces (1996)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 26 (1996), S. 107-134 
    Details
    ISSN: 0084-6600
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.ms.26.080196.000543
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  • 9
    Electronic Resource
    Electronic Resource
    Modeling polyethylene with the bond fluctuation model (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 738-748 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This work presents an application of recently developed ideas about how to map real polymer systems onto abstract models. In our case the abstract model is the bond fluctuation model with a Monte Carlo dynamics. We study the temperature dependence of chain dimensions and of the self-diffusion behavior in the melt from high temperatures down to 200 K. The chain conformations are equilibrated over the whole temperature range, which is possible for the abstract type of model we use. The size of the chains as measured by the characteristic ratio is within 25% of experimental data. The simulated values of the chain self-diffusion coefficient have to be matched to experimental information at one temperature to obtain a scaling for the Monte Carlo time step. The melt viscosity from the simulations as determined by applying the Rouse model is then in good qualitative agreement with experimental data over the experimentally available temperature range. The activation energy as extracted from an Arrhenius fit is different because the simulations are done at constant volume. Both experimental data and the simulation, which covers a far greater temperature range, show Arrhenius behavior for the viscosity and no indication of a finite nonzero Vogel–Fulcher temperature. For one temperature (T=509 K) various time-dependent mean-square displacements are available from atomistic molecular-dynamics simulations, and are shown to be in excellent agreement with the results from the coarse-grained model. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473162
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  • 10
    Electronic Resource
    Electronic Resource
    On the construction of coarse-grained models for linear flexible polymer chains: Distribution functions for groups of consecutive monomers (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6014-6025 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Coarse-grained models for linear flexible polymers are constructed defining effective segments by taking together n successive chemical monomers of a polymer chain, for n=1,2,3,... . The distribution function Pn(l) for the length l of such effective segments is studied as well as the distribution function Pn(cursive-theta) of the angle between successive effective segments. If n is large enough, all these distribution functions tend towards universal limiting functions. For small n, information on chemical structure and effective potentials for the various degrees of freedom of the polymer chains is still preserved. Using polyethylene (PE) as one example, it is shown that these distribution functions for small n depend somewhat on the choice of the model for the effective potential (and the degrees of freedom included). Bisphenol-A-polycarbonate (BPA-PC) as a second example, serves to study to which extent these distribution functions Pn(l) and Pn(cursive-theta) differ for chemically different polymers, such as PE and BPA-PC. Consequences for the molecular modeling of polymeric materials are briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461826
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