How methane hydrate recovers at very high pressure the hexagonal ice structure.

Methane hydrate was recently shown, both experimentally and through simulations, to be stable up to the remarkably high pressure of 150 GPa. A new methane hydrate high-pressure (MH-IV) phase, reminiscent of ice at ambient pressure, was described for pressures above approximately 40 GPa. We disentangle here the main contributions to the relative stability of the lower pressure, denoted MH-III, and the high-pressure MH-IV structures. Through several simulation techniques, including metadynamics and path integral molecular dynamics for nuclear quantum effects, we analyze the phase transition mechanism, which implies hydrogen bond breaking and reforming, as well as methane reordering. The transition pathway is far from trivial, and the quantum delocalization of the hydrogen nuclei plays a significant role.

Vortex polarization dynamics in a square magnetic nanodot.

Langevin simulations at finite temperature of two-dimensional magnetic nanodots were performed using the Landau-Lifshitz equation with exchange and dipolar interactions. In a wide range of temperatures, the dynamics of square samples with one central vortex was studied, focusing on the out-of-plane magnetic component at the vortex-core. This vortex-core undergoes polarization sign reversals in a thermally activated process. In the intervals between polarization flips, the out-of-plane spin components at the vortex-core show oscillations with identifiable frequencies connected with certain eigenfrequencies of the system associated with polarity active modes. The vortex-core positions were also monitored.

Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole-dipole interactions.

Spin dynamics with the Landau-Lifshitz equation has provided topics for a wealth of research endeavors. We introduce here a numerical integration method which explicitly uses the precession motion of a spin about the local field, thus intrinsically conserving spin lengths, and therefore allowing for relatively quick results for a large number of situations with varying temperatures and couplings. This method is applied to the effect of long-range dipole-dipole interactions in two-dimensional clusters of spins with nearest-neighbor XY-Heisenberg exchange interactions on a square lattice at finite temperature. The structures thus obtained are analyzed through orientational correlations functions. Magnon dispersion curves, different from those of the standard Heisenberg model, are obtained and discussed. The number of vortices in the system is discussed as a function of temperature and typical examples of vortex dynamics are shown.