Steering in computational science: Mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.     

Density results relative to the Dirichlet energy of mappings into a manifold

Let ?? be a smooth, compact, oriented Riemannian manifold without boundary. Weak limits of graphs of smooth maps u_k:Bⁿ → ?? with an equibounded Dirichlet integral give rise to elements of the space cart^2,1 (Bⁿ × ??). Assume that ?? is 1‐connected and that its 2‐homology group has no torsion. In any dimension n we prove that every element T in cart^2,1 (Bⁿ × ??) with no singular vertical part can be approximated weakly in the sense of currents by a sequence of graphs of smooth maps u_k:Bⁿ → ?? with Dirichlet energies converging to the energy of T. © 2006 Wiley Periodicals, Inc.     

Chemical effects in diffusion and structure of zinc chloride in aqueous solution

In the absence of neutron data, we have examined existing experimental data for X-ray, Raman scattering, EXAFS and thermodynamic activity studies in order to build up a consistent model of the structure of ZnCl₂ in aqueous solution in the range of molality from 2 up to saturation. The structure that emerges is that Zn is tetrahedrally coordinated and that in these coordination complexes the number of Cl ions per Zn ion increases with increasing molality, this implying the existence of extended Zn structures as the saturation concentration is approached. Relevant evidence in support of these structural models has been obtained by measuring the diffusion constants of Zn. Cl and H₂O when the stoichiometry of the solution is varied by replacing Zn by Li. This evidence strongly supports the model in which available Cl ions form complexes with Zn up to at least four Cl ions per Zn ion.     

Zero temperature phase diagram of a small metallic junction

We discuss the phase diagram for a metal tunnel junction with quasiparticle dissipation. We present some evidences of aT=0 phase transition induced by dissipation, by means of Monte Carlo simulation and studying the problem by means of a selfconsistent harmonic approximation. When the nominal conductance of the junctioin is large the predictions of the spin wave theory turn out to be correct and the algebraic decay of correlations implies quasi-long range order (phase with infinite susceptibility), this situation corresponds to the absence of a Coulomb blockade voltage threshold. The critical value of the nominal junction resistance is estimated to beR _t 0.6 k.     

Isolobal analogy between trivalent boron and divalent silicon

Singlet organosilylenes with a lone pair and an emptyp orbital are isolobal to trivalent borane if a B-H is equated to the lone pair on Si. Using this analogy, a particular isomer of CSi₂H₂ (24) is predicted to be a stable structure. MNDO calculations on24 and many of its possible isomers suggest that24 is at global minimum on the potential energy surface of CSi₂H₂.Ab initio calculations using a, minimal STO-3G basis set, on some selected structures also support these results.     

Reconstruction of systems with delayed feedback: II. Application

We apply a recently proposed method for the analysis of time series from systems with delayed feedback to experimental data generated by a laser. The method allows estimating the delay time with an error of the order of the sampling interval, while an approach based on the peaks of either the autocorrelation function, or the time delayed mutual information would yield systematically larger values. We reconstruct rather accurately the equations of motion and, in turn, estimate the Lyapunov spectrum even for high dimensional attractors. By comparing models constructed for different “embedding dimensions” with the original data, we are able to find the minimal faithful model. For short delays, the results of our procedure have been cross-checked using a conventional Takens time-delay embedding. For large delays, the standard analysis is inapplicable since the dynamics becomes hyperchaotic. In such a regime we provide the first experimental evidence that the Lyapunov spectrum, rescaled according to the delay time, is independent of the delay time itself. This is in full analogy with the independence of the system size found in spatially extended systems. Received 17 December 1999     

Entropy and multi-particle correlations in two-dimensional lattice gases

We analyse the statistical entropy of two-dimensional lattice-gas models in terms of the contributions which arise from space correlations of increasing order. The “residual multiparticle entropy”, defined as the contribution to the excess entropy that is associated with correlations involving more than two particles, is calculated for the Ising and Coulomb lattice gases. The thermodynamic behaviour of the residual multiparticle entropy is then discussed in relation to the phase diagram of the model and the existence of underlying signatures of order-disorder phase transitions is also investigated. Received 31 December 1998 and Received in final form 8 March 1999