Descripción: Plasma temperature and radial density profiles of the plasma species in a high energy density cutting arc have been obtained by using a quantitative schlieren technique. A Z-type two-mirror schlieren system was used in this research. Due to its great sensibility such technique allows measuring plasma composition and temperature from the arc axis to the surrounding medium by processing the gray-level contrast values of digital schlieren images recorded at the observation plane for a given position of a transverse knife located at the exit focal plane of the system. The technique has provided a good visualization of the plasma flow emerging from the nozzle and its interactions with the surrounding medium and the anode. The obtained temperature values are in good agreement with those values previously obtained by the authors on the same torch using Langmuir probes. © 2010 American Institute of Physics.

Descripción: A two-wavelength quantitative Schlieren technique that allows inferring the electron and gas densities of axisymmetric arc plasmas without imposing any assumption regarding statistical equilibrium models is reported. This technique was applied to the study of local thermodynamic equilibrium (LTE) departures within the core of a 30 A high-energy density cutting arc. In order to derive the electron and heavy particle temperatures from the inferred density profiles, a generalized two-temperature Saha equation together with the plasma equation of state and the quasineutrality condition were employed. Factors such as arc fluctuations that influence the accuracy of the measurements and the validity of the assumptions used to derive the plasma species temperature were considered. Significant deviations from chemical equilibrium as well as kinetic equilibrium were found at elevated electron temperatures and gas densities toward the arc core edge. An electron temperature profile nearly constant through the arc core with a value of about 14000-15000 K, well decoupled from the heavy particle temperature of about 1500 K at the arc core edge, was inferred. © 2011 American Institute of Physics.

Descripción: Adsorption on single planar walls and filling of slits with identical planar walls are investigated in the frame of the density functional theory. In this sort of slits the external potential is symmetric with respect to its central plane. Calculations were carried out by applying both the canonical and grand canonical ensembles (CE and GCE, respectively). The behavior is analyzed by varying the strength of the adsorbate-substrate attraction, the temperature T, and the coverage Results obtained for physisorption of Xe on alkaline surfaces are reported in the present work. Prewetting (PW) lines and wetting temperatures, T w, are determined from the analysis of adsorption on single walls. The filling of slits is analyzed for temperatures T T w. It is found that whenever for a given Xe-substrate combination the adsorption on a single wall exhibits a first-order wetting transition then asymmetric profiles that break the left-right symmetry of the external potential appear in the filling of an equivalent slit. These spontaneously symmetry breaking (SSB) solutions occur in a restricted range of with a T-dependent width. In the case of closed slits analyzed in the CE scheme, the obtained asymmetric profiles exhibit lower Helmholtz free energies than the symmetric species and, therefore, could be stabilized in this geometry. For open slits, the GCE scheme yields all the symmetric and SSB states in the corresponding convex regimes of the free energy. It is shown that both the CE and the GCE frames yield three coexistent states, two symmetric and one asymmetric twofold degenerate. Both a PW line and the related SSB effect terminate at the same temperature. For rather strongly attractive surfaces reentrant SSB states are found at a fixed value of T. © Copyright 2011 Author(s).

Descripción: Context. A magnetic cloud (MC) is a magnetic flux rope in the solar wind (SW), which, at 1 AU, is observed ∼2-5 days after its expulsion from the Sun. The associated solar eruption is observed as a coronal mass ejection (CME).Aims. Both the in situ observations of plasma velocity distribution and the increase in their size with solar distance demonstrate that MCs are strongly expanding structures. The aim of this work is to find the main causes of this expansion and to derive a model to explain the plasma velocity profiles typically observed inside MCs.Methods. We model the flux rope evolution as a series of force-free field states with two extreme limits: (a) ideal magneto-hydrodynamics (MHD) and (b) minimization of the magnetic energy with conserved magnetic helicity. We consider cylindrical flux ropes to reduce the problem to the integration of ordinary differential equations. This allows us to explore a wide variety of magnetic fields at a broad range of distances to the Sun.Results. We demonstrate that the rapid decrease in the total SW pressure with solar distance is the main driver of the flux-rope radial expansion. Other effects, such as the internal over-pressure, the radial distribution, and the amount of twist within the flux rope have a much weaker influence on the expansion. We demonstrate that any force-free flux rope will have a self-similar expansion if its total boundary pressure evolves as the inverse of its length to the fourth power. With the total pressure gradient observed in the SW, the radial expansion of flux ropes is close to self-similar with a nearly linear radial velocity profile across the flux rope, as observed. Moreover, we show that the expansion rate is proportional to the radius and to the global velocity away from the Sun.Conclusions. The simple and universal law found for the radial expansion of flux ropes in the SW predicts the typical size, magnetic structure, and radial velocity of MCs at various solar distances. © 2009 ESO.

Descripción: Since the elucidation of the myoglobin (Mb) structure, a histidine residue on the E helix (His-E7) has been proposed to act as a gate with an open or closed conformation controlling access to the active site. Although it is believed that at low pH, the His-E7 gate is in its open conformation, the full relationship between the His-E7 protonation state, its conformation, and ligand migration in Mb is hotly debated. We used molecular dynamics simulations to first address the effect of His-E7 protonation on its conformation. We observed the expected shift from the closed to the open conformation upon protonation, but more importantly, noted a significant difference between the conformations of the two neutral histidine tautomers. We further computed free energy profiles for oxygen migration in each of the possible His-E7 states as well as in two instructive Mb mutants: Ala-E7 and Trp-E7. Our results show that even in the closed conformation, the His-E7 gate does not create a large barrier to oxygen migration and permits oxygen entry with only a small rotation of the imidazole side chain and movement of the E helix. We identify, instead, a hydrophobic site in the E7 channel that can accommodate an apolar diatomic ligand and enhances ligand uptake particularly in the open His-E7 conformation. This rate enhancement is diminished in the closed conformation. Taken together, our results provide a new conceptual framework for the histidine gate hypothesis. © 2013 by The American Society for Biochemistry and Molecular Biology, Inc.

Descripción: The heating and acceleration of the solar wind is an active area of research. Alfvén waves, because of their ability to accelerate and heat the plasma, are a likely candidate in both processes. Many models have explored wave dissipation mechanisms which act either in closed or open magnetic field regions. In this work, we emphasize the boundary between these regions, drawing on observations which indicate unique heating is present there. We utilize a new solar corona component of the Space Weather Modeling Framework, in which Alfvén wave energy transport is self-consistently coupled to the magnetohydrodynamic equations. In this solar wind model, the wave pressure gradient accelerates and wave dissipation heats the plasma. Kolmogorov-like wave dissipation as expressed by Hollweg along open magnetic field lines was presented in van der Holst et al. Here, we introduce an additional dissipation mechanism: surface Alfvén wave (SAW) damping, which occurs in regions with transverse (with respect to the magnetic field) gradients in the local Alfvén speed. For solar minimum conditions, we find that SAW dissipation is weak in the polar regions (where Hollweg dissipation is strong), and strong in subpolar latitudes and the boundaries of open and closed magnetic fields (where Hollweg dissipation is weak). We show that SAW damping reproduces regions of enhanced temperature at the boundaries of open and closed magnetic fields seen in tomographic reconstructions in the low corona. Also, we argue that Ulysses data in the heliosphere show enhanced temperatures at the boundaries of fast and slow solar wind, which is reproduced by SAW dissipation. Therefore, the model's temperature distribution shows best agreement with these observations when both dissipation mechanisms are considered. Lastly, we use observational constraints of shock formation in the low corona to assess the Alfvén speed profile in the model. We find that, compared to a polytropic solar wind model, the wave-driven model with physical dissipation mechanisms presented in this work is more aligned with an empirical Alfvén speed profile. Therefore, a wave-driven model which includes the effects of SAW damping is a better background to simulate coronal-mass-ejection-driven shocks. © 2012. The American Astronomical Society. All rights reserved.

Descripción: Ring polymer molecular dynamics experiments have been carried out to examine effects derived from nuclear quantum fluctuations at ambient conditions on equilibrium and non-equilibrium dynamical characteristics of charge solvation by a popular simple, rigid, water model, SPC/E, and for a more recent, and flexible, q-TIP4P/F model, to examine the generality of conclusions. In particular, we have recorded the relaxation of the solvent energy gap following instantaneous, ±e charge jumps in an initially uncharged Lennard-Jones-like solute. In both charge cases, quantum effects are reflected in sharper decays at the initial stages of the relaxation, which produce up to a ∼20% reduction in the characteristic timescales describing the solvation processes. For anionic solvation, the magnitude of polarization fluctuations controlling the extent of the water proton localization in the first solvation shell is somewhat more marked than for cations, bringing the quantum solvation process closer to the classical case. Effects on the solvation response from the explicit incorporation of flexibility in the water Hamiltonian are also examined. Predictions from linear response theories for the overall relaxation profile and for the corresponding characteristic timescales are reasonably accurate for the solvation of cations, whereas we find that they are much less satisfactory for the anionic case. © 2013 AIP Publishing LLC.

Descripción: We use ring-polymer-molecular-dynamics (RPMD) techniques and the semi-empirical q-TIP4P/F water model to investigate the relationship between hydrogen bond connectivity and the characteristics of nuclear position fluctuations, including explicit incorporation of quantum effects, for the energetically low lying isomers of the prototype cluster [H2O] 8 at T = 50 K and at 150 K. Our results reveal that tunneling and zero-point energy effects lead to sensible increments in the magnitudes of the fluctuations of intra and intermolecular distances. The degree of proton spatial delocalization is found to map logically with the hydrogen-bond connectivity pattern of the cluster. Dangling hydrogen bonds exhibit the largest extent of spatial delocalization and participate in shorter intramolecular O-H bonds. Combined effects from quantum and polarization fluctuations on the resulting individual dipole moments are also examined. From the dynamical side, we analyze the characteristics of the infrared absorption spectrum. The incorporation of nuclear quantum fluctuations promotes red shifts and sensible broadening relative to the classical profile, bringing the simulation results in much more satisfactory agreement with direct experimental information in the mid and high frequency range of the stretching band. While RPMD predictions overestimate the peak position of the low frequency shoulder, the overall agreement with that reported using an accurate, parameterized, many-body potential is reasonable, and far superior to that one obtains by implementing a partially adiabatic centroid molecular dynamics approach. Quantum effects on the collective dynamics, as reported by instantaneous normal modes, are also discussed. © 2013 AIP Publishing LLC.

Descripción: Context. Significant quantities of magnetized plasma are transported from the Sun to the interstellar medium via interplanetary coronal mass ejections (ICMEs). Magnetic clouds (MCs) are a particular subset of ICMEs, forming large-scale magnetic flux ropes. Their evolution in the solar wind is complex and mainly determined by their own magnetic forces and the interaction with the surrounding solar wind. Aims. Magnetic clouds are strongly affected by the surrounding environment as they evolve in the solar wind. We study expansion of MCs, its consequent decrease in magnetic field intensity and mass density, and the possible evolution of the so-called global ideal-MHD invariants. Methods. In this work we analyze the evolution of a particular MC (observed in March 1998) using in situ observations made by two spacecraft approximately aligned with the Sun, the first one at 1 AU from the Sun and the second one at 5.4 AU. We describe the magnetic configuration of the MC using different models and compute relevant global quantities (magnetic fluxes, helicity, and energy) at both heliodistances. We also tracked this structure back to the Sun, to find out its solar source. Results. We find that the flux rope is significantly distorted at 5.4 AU. From the observed decay of magnetic field and mass density, we quantify how anisotropic is the expansion and the consequent deformation of the flux rope in favor of a cross section with an aspect ratio at 5.4 AU of ≈ 1.6 (larger in the direction perpendicular to the radial direction from the Sun). We quantify the ideal-MHD invariants and magnetic energy at both locations, and find that invariants are almost conserved, while the magnetic energy decays as expected with the expansion rate found. Conclusions. The use of MHD invariants to link structures at the Sun and the interplanetary medium is supported by the results of this multi-spacecraft study. We also conclude that the local dimensionless expansion rate, which is computed from the velocity profile observed by a single-spacecraft, is very accurate for predicting the evolution of flux ropes in the solar wind. © 2011 ESO.