We present large scale simulations for a one-dimensional chain of hard-point particles with alternating masses and correct several claims in recent literature based on much smaller simulations. We find heat conductivities kappa to diverge with the number N of particles. These depended strongly on the mass ratio, and extrapolations to N--> infinity, and t--> infinity, are difficult due to very large finite-size and finite-time corrections. Nevertheless, our data seem compatible with a universal power law kappa approximately N(alpha) with alpha approximately 0.33 suggesting a relation to the Kardar-Parisi-Zhang model. We finally discuss why the system leads nevertheless to energy dissipation and entropy production, in spite of not being chaotic in the usual sense.
We present large statistics simulations of 3-dimensional star polymers with up to f = 80 arms, and with up to 4000 monomers per arm for small values of f . They were done for the Domb-Joyce model on the simple cubic lattice. This is a model with soft core exclusion which allows multiple occupancy of sites but punishes each same-site pair of monomers with a Boltzmann factor v < 1. We use this to allow all arms to be attached at the central site, and we use the 'magic' value v = 0.6 to minimize corrections to scaling. The simulations are made with a very efficient chain growth algorithm with resampling, PERM, modified to allow simultaneous growth of all arms. This allows us to measure not only the swelling (as observed from the center-to-end distances), but also the partition sum. The latter gives very precise estimates of the critical exponents γ f . For completeness we made also extensive simulations of linear (unbranched) polymers which give the best estimates for the exponent γ.
From the underlying master equations we derive one-dimensional stochastic processes that describe generalized ensemble simulations as well as tempering (simulated and parallel) simulations. The representations obtained are either in the form of a one-dimensional Fokker-Planck equation or a hopping process on a one-dimensional chain. In particular, we discuss the conditions under which these representations are valid approximate Markovian descriptions of the random walk in order parameter or control parameter space. They allow a unified discussion of the stationary distribution on, as well as of the stationary flow across, each space. We demonstrate that optimizing the flow is equivalent to minimizing the first passage time for crossing the space and discuss the consequences of our results for optimizing simulations. Finally, we point out the limitations of these representations under conditions of broken ergodicity.
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