Equilibrium spherically curved 2D Lennard-Jones systems

To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For many N-values (N<800) equilibrium configurations are traced as a function of the curvature radius R. Sharp jumps for tiny changes in R between trajectories with major differences in topological structure correspond to avalanche-like transitions. For a typical case, N=25, equilibrium configurations fall on smooth trajectories in state space which can be traced in the E-R plane. The trajectories show-up with local energy minima, from which growth in N at steady curvature can develop.Comment: 10 pages, 2 figures, to be published in Journal of Chemical Physic

Yang-Lee Zeros of the Q-state Potts Model on Recursive Lattices

The Yang-Lee zeros of the Q-state Potts model on recursive lattices are studied for non-integer values of Q. Considering 1D lattice as a Bethe lattice with coordination number equal to two, the location of Yang-Lee zeros of 1D ferromagnetic and antiferromagnetic Potts models is completely analyzed in terms of neutral periodical points. Three different regimes for Yang-Lee zeros are found for Q>1 and 0<Q<1. An exact analytical formula for the equation of phase transition points is derived for the 1D case. It is shown that Yang-Lee zeros of the Q-state Potts model on a Bethe lattice are located on arcs of circles with the radius depending on Q and temperature for Q>1. Complex magnetic field metastability regions are studied for the Q>1 and 0<Q<1 cases. The Yang-Lee edge singularity exponents are calculated for both 1D and Bethe lattice Potts models. The dynamics of metastability regions for different values of Q is studied numerically.Comment: 15 pages, 6 figures, with correction

Enumeration of self-avoiding walks on the square lattice

We describe a new algorithm for the enumeration of self-avoiding walks on the square lattice. Using up to 128 processors on a HP Alpha server cluster we have enumerated the number of self-avoiding walks on the square lattice to length 71. Series for the metric properties of mean-square end-to-end distance, mean-square radius of gyration and mean-square distance of monomers from the end points have been derived to length 59. Analysis of the resulting series yields accurate estimates of the critical exponents $\gamma$ and $\nu$ confirming predictions of their exact values. Likewise we obtain accurate amplitude estimates yielding precise values for certain universal amplitude combinations. Finally we report on an analysis giving compelling evidence that the leading non-analytic correction-to-scaling exponent $\Delta_1=3/2$.Comment: 24 pages, 6 figure

Towards Distributed Petascale Computing

In this chapter we will argue that studying such multi-scale multi-science systems gives rise to inherently hybrid models containing many different algorithms best serviced by different types of computing environments (ranging from massively parallel computers, via large-scale special purpose machines to clusters of PC's) whose total integrated computing capacity can easily reach the PFlop/s scale. Such hybrid models, in combination with the by now inherently distributed nature of the data on which the models `feed' suggest a distributed computing model, where parts of the multi-scale multi-science model are executed on the most suitable computing environment, and/or where the computations are carried out close to the required data (i.e. bring the computations to the data instead of the other way around). We presents an estimate for the compute requirements to simulate the Galaxy as a typical example of a multi-scale multi-physics application, requiring distributed Petaflop/s computational power.Comment: To appear in D. Bader (Ed.) Petascale, Computing: Algorithms and Applications, Chapman & Hall / CRC Press, Taylor and Francis Grou