Dynamic simulations of water at constant chemical potential

The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field

Vlasov versus N-body: the H\'enon sphere

We perform a detailed comparison of the phase-space density traced by the particle distribution in Gadget simulations to the result obtained with a spherical Vlasov solver using the splitting algorithm. The systems considered are apodized H\'enon spheres with two values of the virial ratio, R ~ 0.1 and 0.5. After checking that spherical symmetry is well preserved by the N-body simulations, visual and quantitative comparisons are performed. In particular we introduce new statistics, correlators and entropic estimators, based on the likelihood of whether N-body simulations actually trace randomly the Vlasov phase-space density. When taking into account the limits of both the N-body and the Vlasov codes, namely collective effects due to the particle shot noise in the first case and diffusion and possible nonlinear instabilities due to finite resolution of the phase-space grid in the second case, we find a spectacular agreement between both methods, even in regions of phase-space where nontrivial physical instabilities develop. However, in the colder case, R=0.1, it was not possible to prove actual numerical convergence of the N-body results after a number of dynamical times, even with N=10$^8$ particles.Comment: 19 pages, 11 figures, MNRAS, in pres

Non-diffusive transport in plasma turbulence: a fractional diffusion approach

Numerical evidence of non-diffusive transport in three-dimensional, resistive pressure-gradient-driven plasma turbulence is presented. It is shown that the probability density function (pdf) of test particles' radial displacements is strongly non-Gaussian and exhibits algebraic decaying tails. To model these results we propose a macroscopic transport model for the pdf based on the use of fractional derivatives in space and time, that incorporate in a unified way space-time non-locality (non-Fickian transport), non-Gaussianity, and non-diffusive scaling. The fractional diffusion model reproduces the shape, and space-time scaling of the non-Gaussian pdf of turbulent transport calculations. The model also reproduces the observed super-diffusive scaling