The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct steps. First, the concentration of solvated methane clusters increases just inside the aqueous domain via slow diffusion from the methane-water interface, forming "clusters" of solvated methane molecules.

For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular dynamics (MD) simulations.

Electrocorticography (ECoG) is a neurophysiological modality that measures the distribution of electrical potentials, associated with either spontaneous or evoked neural activity, by means of electrodes grids implanted close to the cortical surface. A full interpretation of ECoG data, however, requires solving the ill-posed inverse problem of reconstructing the spatio-temporal distribution of neural currents responsible for the recorded signals.

The dynamics of inertial particles in turbulence is modelled and investigated by means of direct numerical simulation of an axisymmetrically expanding homogeneous turbulent strained flow. This flow can mimic the dynamics of particles close to stagnation points. The influence of mean straining flow is explored by varying the dimensionless strain rate parameter Sk(0)/epsilon(0) from 0.2 to 20, where S is the mean strain rate, k(0) and epsilon(0) are the turbulent kinetic energy and energy dissipation rate at the onset of straining.

We perform direct numerical simulations of an unstably stratified turbulent channel flow to address the effects of buoyancy on the boundary layer dynamics and mean field quantities. We systematically span a range of parameters in the space of friction Reynolds number (Re<inf>?</inf>)and Rayleigh number (Ra). Our focus is on deviations from the logarithmic law of the wall due to buoyant motion. The effects of convection in the relevant ranges are discussed, providing measurements of mean profiles of velocity, temperature and Reynolds stresses as well as of the friction coefficient.

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which we computed the corresponding Landau free energy surface. This surface is characterized by two minima, corresponding to the two-phase methane bubble/water solution and clathrate crystal, and a transition state.

Magnetoencephalopgraphy (MEG) is a non-invasive functional imaging modality for mapping cerebral electromagnetic activity from measurements of the weak magnetic field that it generates. It is well known that the MEG inverse problem, i.e. the problem of identifying electric currents from the induced magnetic fields, is a severely underdetermined problem and, without complementary prior information, no unique solution can be found.

We present a lattice Boltzmann realization of Grad's extended hydrodynamic approach to nonequilibrium flows. This is achieved by using higher-order isotropic lattices coupled with a higher-order regularization procedure. The method is assessed for flow across parallel plates and three-dimensional flows in porous media, showing excellent agreement of the mass flow with analytical and numerical solutions of the Boltzmann equation across the full range of Knudsen numbers, from the hydrodynamic regime to ballistic motion.

We show that causality violation in a Kerr naked singularity spacetime is constrained by the existence of (radial) potential barriers. We extend to the class of vortical non-equatorial null geodesics confined to $$\theta $$? $$=$$= constant hyperboloids (boreal orbits) previous results concerning timelike ones (Calvani et al. in Gen Rel Gravit 9:155, 1978), showing that within this class of orbits, the causality principle is rigorously satisfied.