Monte Carlo simulations of the polymer glass transition: From the test of theories to material modeling

We present results on the glass transition in polymer melts using Monte Carlo simulations of the bond fluctuation lattice model. There are two questions we address in this work. What is the temperature dependence of the entropy density in such a model polymer melt and how well is it described by theories like the Gibbs-DiMarzio theory of the glass transition? And to what degree is one able to map the Hamiltonian of such an abstract lattice model onto a specific polymer material and use it to model the large scale and long time properties of a realistic polymer melt?

Near threshold photoproduction of eta mesons off the proton.

We have measured precise total and differential cross sections for the reaction $\ensuremath{\gamma}p\ensuremath{\rightarrow}p\ensuremath{\eta}$ from threshold to 790 MeV at the MAMI accelerator in Mainz with the neutral meson spectrometer TAPS. Resonance parameters of the ${S}_{11}$(1535) resonance and the electromagnetic coupling $\ensuremath{\gamma}p\ensuremath{\rightarrow}{S}_{11}$ have been extracted from the data. Contributions from the ${D}_{13}$(1520) resonance to $\ensuremath{\eta}$ photoproduction in the threshold region have been identified for the first time via interference terms in the angular distributions.

Statics and Dynamics of Bidisperse Polymer Melts:  A Monte Carlo Study of the Bond-Fluctuation Model

As a first step toward the computer simulation of polydisperse polymeric melts, a lattice model containing two types of chains with lengths N1 = 20 − x and N2 = 20 + 4x (0 ≤ x ≤ 10 ) is studied. This variation of x, together with the fixed composition of 80% of short and 20% of long chains, leads to a polydispersity of 1 ≤ Nw/Nn ≤ 2 (Nw, Nn:  weight-, number-average chain lengths). To represent dense melts, the bond-fluctuation model at a volume fraction, φ = 1/2, of occupied lattice sites is used. The simulation treats both the athermal case (chain connectivity and excluded volume interaction only) and a thermal case, where additionally a choice for the bond length and bond angle potential…

Krusche et al. reply.

Mass and Γ3π0/Γγγ decay branching ratio of theη-meson from the p(γ, η)p reaction

Near threshold photoproduction ofη-mesons from the proton has been measured at the MAMI accelerator with the TAPS spectrometer. The mass of theη-meson was deduced from the threshold energy forη-photoproduction. The result of m η =(547.12 ± 0.06 ± 0.25) MeV supports the low value of theη-mass reported from a dp →3Heη measurement at SATURNE in 1992. Theη-decay branching ratio Γ3π0/Γγγ was measured to be (0.832±0.005±0.012).

Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives

Recent developments that increase the time and distance scales accessible in the simulations of specific polymers are reviewed. Several different techniques are similar in that they replace a model expressed in fully atomistic detail with a coarse-grained model of the same polymer, atomistic → coarse-grained (and beyond!), thereby increasing the time and distance scales accessible within the expenditure of reasonable computational resources. The bridge represented by the right-pointing arrow can be constructed via different procedures, which are reviewed here. The review also considers the status of methods which reverse this arrow, atomistic ← coarse-grained. This “reverse-mapping” recover…

Modeling polyethylene with the bond fluctuation model

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 …