Structural and dynamic properties of SPC/E water

I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed isobaric-isothermal simulations (1 bar) of 1185 water molecules using the GROMACS package. I quantified the structural properties using the oxygen-oxygen radial distribution functions, order parameters, and the hydrogen bond distribution functions, whereas, to analyze the dynamic properties I studied the behavior of the history-dependent bond correlation functions and the non-Gaussian parameter alpha_2(t) of the mean square displacement of water molecules. When the temperature decreases, the translational (tau) and orientational (Q) order parameters are linearly correlated, and both increase indicating an increasing structural order in the systems. The probability of occurrence of four hydrogen bonds and Q both have a reciprocal dependence with T, though the analysis of the hydrogen bond distributions permits to describe the changes in the dynamics and structure of water more reliably. Thus, an increase on the caging effect and the occurrence of long-time hydrogen bonds occur below 293 K, in the range of temperatures in which predominates a four hydrogen bond structure in the system.Comment: 7 pages, 6 figure

Atom laser dynamics in a tight-waveguide

We study the transient dynamics that arise during the formation of an atom laser beam in a tight waveguide. During the time evolution the density profile develops a series of wiggles which are related to the diffraction in time phenomenon. The apodization of matter waves, which relies on the use of smooth aperture functions, allows to suppress such oscillations in a time interval, after which there is a revival of the diffraction in time. The revival time scale is directly related to the inverse of the harmonic trap frequency for the atom reservoir.Comment: 6 pages, 5 figures, to be published in the Proceedings of the 395th WE-Heraeus Seminar on "Time Dependent Phenomena in Quantum Mechanics ", organized by T. Kramer and M. Kleber (Blaubeuren, Germany, September 2007

Decoherence and entropy of primordial fluctuations II. The entropy budget

We calculate the entropy of adiabatic perturbations associated with a truncation of the hierarchy of Green functions at the first non trivial level, i.e. in a self-consistent Gaussian approximation. We give the equation governing the entropy growth and discuss its phenomenology. It is parameterized by two model-dependent kernels. We then examine two particular inflationary models, one with isocurvature perturbations, the other with corrections due to loops of matter fields. In the first model the entropy grows rapidely, while in the second the state remains pure (at one loop).Comment: 28 page

Non Singular Origin of the Universe and its Present Vacuum Energy Density

We consider a non singular origin for the Universe starting from an Einstein static Universe, the so called "emergent universe" scenario, in the framework of a theory which uses two volume elements $\sqrt{-{g}}d^{4}x$ and $\Phi d^{4}x$, where $\Phi$ is a metric independent density, used as an additional measure of integration. Also curvature, curvature square terms and for scale invariance a dilaton field $\phi$ are considered in the action. The first order formalism is applied. The integration of the equations of motion associated with the new measure gives rise to the spontaneous symmetry breaking (S.S.B) of scale invariance (S.I.). After S.S.B. of S.I., it is found that a non trivial potential for the dilaton is generated. In the Einstein frame we also add a cosmological term that parametrizes the zero point fluctuations. The resulting effective potential for the dilaton contains two flat regions, for $\phi \rightarrow \infty$ relevant for the non singular origin of the Universe, followed by an inflationary phase and $\phi \rightarrow -\infty$, describing our present Universe. The dynamics of the scalar field becomes non linear and these non linearities are instrumental in the stability of some of the emergent universe solutions, which exists for a parameter range of values of the vacuum energy in $\phi \rightarrow -\infty$, which must be positive but not very big, avoiding the extreme fine tuning required to keep the vacuum energy density of the present universe small. Zero vacuum energy density for the present universe defines the threshold for the creation of the universe.Comment: 28 pages, short version of this paper awarded an honorable mention by the Gravity Research Foundation, 2011, accepted for publication in International Journal of Modern Physics

Structural defects in ion crystals by quenching the external potential: the inhomogeneous Kibble-Zurek mechanism

The non-equilibrium dynamics of an ion chain in a highly anisotropic trap is studied when the transverse trap frequency is quenched across the value at which the chain undergoes a continuous phase transition from a linear to a zigzag structure. Within Landau theory, an equation for the order parameter, corresponding to the transverse size of the zigzag structure, is determined when the vibrational motion is damped via laser cooling. The number of structural defects produced during a linear quench of the transverse trapping frequency is predicted and verified numerically. It is shown to obey the scaling predicted by the Kibble-Zurek mechanism, when extended to take into account the spatial inhomogeneities of the ion chain in a linear Paul trap.Comment: 5 pages, 3 figure

Momentum interferences of a freely expanding Bose-Einstein condensate in 1D due to interatomic interaction change

A Bose-Einstein condensate may be prepared in a highly elongated harmonic trap with negligible interatomic interactions using a Feshbach resonance. If a strong repulsive interatomic interaction is switched on and the axial trap is removed to let the condensate evolve freely in the axial direction, a time dependent quantum interference pattern takes place in the short time (Thomas-Fermi) regime, in which the number of peaks of the momentum distribution increases one by one, whereas the spatial density barely changes.Comment: 4 pages, 5 figure