Efficiency of free energy calculations of spin lattices by spectral quantum algorithms

Quantum algorithms are well-suited to calculate estimates of the energy spectra for spin lattice systems. These algorithms are based on the efficient calculation of the discrete Fourier components of the density of states. The efficiency of these algorithms in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size.Comment: 9 pages, 4 figures; corrected typographical and minor mathematical error

Datasets of whole cell and mitochondrial oxysterols derived from THP-1, SH-SY5Y and human peripheral blood mononuclear cells using targeted metabolomics

The raw datasets of oxysterol quantifications from whole cell and mitochondrial fractions of THP-1 monocytes and macrophages, neuronal-like SH-SH5Y cells and human peripheral blood mononuclear cells are presented. Oxysterols were quantified using a new liquid chromatography-mass spectrometry (LC-MS) and multiple reaction monitoring analysis published in the article “A quantitative LC-MS/MS method for analysis of mitochondrial-specific oxysterol metabolism” in Redox Biology [1]. This method showed improved extraction efficiency and recovery of mono and dihydroxycholesterols from cellular matrix. The datasets derived from the three cell lines are included in the appendix. These datasets provide new information about the oxysterol distribution in THP-1 monocytes and macrophages, SH-SY5Y cells and peripheral blood mononuclear cells. These datasets can be used as a guide for oxysterol distribution in the three cell lines for future studies, and can used for future method optimization, and for comparison of oxysterol recovery with other analytical techniques

Regional surface morphology of comet 67P/Churyumov-Gerasimenko from Rosetta/OSIRIS images: The southern hemisphere

Aims. The OSIRIS camera on board the Rosetta spacecraft has been acquiring images of the comet 67P/Churyumov-Gerasimenko (67P)'s nucleus since August 2014. Starting in May 2015, the southern hemisphere gradually became illuminated and was imaged for the first time. Here we present the regional morphology of the southern hemisphere, which serves as a companion to an earlier paper that presented the regional morphology of the northern hemisphere. Methods. We used OSIRIS images that were acquired at orbits ~45-125 km from the center of the comet (corresponding to spatial resolutions of ~0.8 to 2.3 m/pixel) coupled with the use of digital terrain models to define the different regions on the surface, and identify structural boundaries accurately. Results. Seven regions have been defined in the southern hemisphere bringing the total number of defined regions on the surface of the nucleus to 26. These classifications are mainly based on morphological and/or topographic boundaries. The southern hemisphere shows a remarkable dichotomy with its northern counterpart mainly because of the absence of wide-scale smooth terrains, dust coatings and large unambiguous depressions. As a result, the southern hemisphere closely resembles previously identified consolidated regions. An assessment of the overall morphology of comet 67P suggests that the comet's two lobes show surface heterogeneities manifested in different physical/mechanical characteristics, possibly extending to local (i.e., within a single region) scales.© 2016 ESO.The support of the national funding agencies of Germany (DLR), France (CNES), Italy (ASI), Spain (MEC), Sweden (SNSB), and the ESA Technical Directorate is gratefully acknowledged.Peer Reviewe

Equilibrium Sampling From Nonequilibrium Dynamics

We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths

Spectrophotometric investigation of Phobos with the Rosetta OSIRIS-NAC camera and implications for its collisional capture

TheMartian satellite Phobos has been observed on 2007 February 24 and 25, during the pre- and post-Mars closest approach (CA) of the ESA Rosetta spacecraftMars swing-by. The goal of the observations was the determination of the surface composition of different areas of Phobos, in order to obtain new clues regarding its nature and origin. Near-ultraviolet, visible and near-infrared (263.5-992.0 nm) images of Phobos's surface were acquired using the Narrow Angle Camera of the OSIRIS instrument onboard Rosetta. The six multi-wavelength sets of observations allowed a spectrophotometric characterization of different areas of the satellite, belonging respectively to the leading and trailing hemisphere of the anti-Mars hemisphere, and also of a section of its sub-Mars hemisphere. The pre-CA spectrophotometric data obtained with a phase angle of 19° have a spectral trend consistent within the error bars with those of unresolved/disc-integrated measurements present in the literature. In addition, we detect an absorption band centred at 950 nm, which is consistent with the presence of pyroxene. The post-CA observations cover from NUV to NIR a portion of the surface (0° to 43°E of longitude) never studied before. The reflectance measured on our data does not fit with the previous spectrophotometry above 650 nm. This difference can be due to two reasons. First, the OSIRIS observed area in this observation phase is completely different with respect to the other local specific spectra and hence the spectrum may be different. Secondly, due to the totally different observation geometry (the phase angle ranges from 137° to 140°), the differences of spectral slope can be due to phase reddening. The comparison of our reflectance spectra, both pre-and post-CA, with those of D-type asteroids shows that the spectra of Phobos are all redder than the mean D-type spectrum, but within the spectral dispersion of other D-types. To complement this result, we performed an investigation of the conditions needed to collisionally capture Phobos in a way similar to that proposed for the irregular satellites of the giant planets. Once put in the context of the current understanding of the evolution of the early Solar system, the coupled observational and dynamical results we obtained strongly argue for an early capture of Phobos, likely immediately after the formation of Mars. © 2012 The Authors

Shape modeling technique KOALA validated by ESA Rosetta at (21) Lutetia

We present a comparison of our results from ground-based observations of asteroid (21) Lutetia with imaging data acquired during the flyby of the asteroid by the ESA Rosetta mission. This flyby provided a unique opportunity to evaluate and calibrate our method of determination of size, 3-D shape, and spin of an asteroid from ground-based observations. We present our 3-D shape-modeling technique KOALA which is based on multi-dataset inversion. We compare the results we obtained with KOALA, prior to the flyby, on asteroid (21) Lutetia with the high-spatial resolution images of the asteroid taken with the OSIRIS camera on-board the ESA Rosetta spacecraft, during its encounter with Lutetia. The spin axis determined with KOALA was found to be accurate to within two degrees, while the KOALA diameter determinations were within 2% of the Rosetta-derived values. The 3-D shape of the KOALA model is also confirmed by the spectacular visual agreement between both 3-D shape models (KOALA pre- and OSIRIS post-flyby). We found a typical deviation of only 2 km at local scales between the profiles from KOALA predictions and OSIRIS images, resulting in a volume uncertainty provided by KOALA better than 10%. Radiometric techniques for the interpretation of thermal infrared data also benefit greatly from the KOALA shape model: the absolute size and geometric albedo can be derived with high accuracy, and thermal properties, for example the thermal inertia, can be determined unambiguously. We consider this to be a validation of the KOALA method. Because space exploration will remain limited to only a few objects, KOALA stands as a powerful technique to study a much larger set of small bodies using Earth-based observations.Comment: 15 pages, 8 figures, 2 tables, accepted for publication in P&S

Test of the Kolmogorov-Johnson-Mehl-Avrami picture of metastable decay in a model with microscopic dynamics

The Kolmogorov-Johnson-Mehl-Avrami (KJMA) theory for the time evolution of the order parameter in systems undergoing first-order phase transformations has been extended by Sekimoto to the level of two-point correlation functions. Here, this extended KJMA theory is applied to a kinetic Ising lattice-gas model, in which the elementary kinetic processes act on microscopic length and time scales. The theoretical framework is used to analyze data from extensive Monte Carlo simulations. The theory is inherently a mesoscopic continuum picture, and in principle it requires a large separation between the microscopic scales and the mesoscopic scales characteristic of the evolving two-phase structure. Nevertheless, we find excellent quantitative agreement with the simulations in a large parameter regime, extending remarkably far towards strong fields (large supersaturations) and correspondingly small nucleation barriers. The original KJMA theory permits direct measurement of the order parameter in the metastable phase, and using the extension to correlation functions one can also perform separate measurements of the nucleation rate and the average velocity of the convoluted interface between the metastable and stable phase regions. The values obtained for all three quantities are verified by other theoretical and computational methods. As these quantities are often difficult to measure directly during a process of phase transformation, data analysis using the extended KJMA theory may provide a useful experimental alternative.Comment: RevTex, 21 pages including 14 ps figures. Submitted to Phys. Rev. B. One misprint corrected in Eq.(C1

Methods for Characterizing Fine Particulate Matter Using Satellite Remote-Sensing Data and Ground Observations: Potential Use for Environmental Public Health Surveillance

This study describes and demonstrates different techniques for surfacing daily environmental / hazards data of particulate matter with aerodynamic diameter less than or equal to 2.5 micrometers (PM2.5) for the purpose of integrating respiratory health and environmental data for the Centers for Disease Control and Prevention (CDC s) pilot study of Health and Environment Linked for Information Exchange (HELIX)-Atlanta. It described a methodology for estimating ground-level continuous PM2.5 concentrations using B-Spline and inverse distance weighting (IDW) surfacing techniques and leveraging National Aeronautics and Space Administration (NASA) Moderate Resolution Imaging Spectrometer (MODIS) data to complement The Environmental Protection Agency (EPA) ground observation data. The study used measurements of ambient PM2.5 from the EPA database for the year 2003 as well as PM2.5 estimates derived from NASA s satellite data. Hazard data have been processed to derive the surrogate exposure PM2.5 estimates. The paper has shown that merging MODIS remote sensing data with surface observations of PM2.5 not only provides a more complete daily representation of PM2.5 than either data set alone would allow, but it also reduces the errors in the PM2.5 estimated surfaces. The results of this paper have shown that the daily IDW PM2.5 surfaces had smaller errors, with respect to observations, than those of the B-Spline surfaces in the year studied. However the IDW mean annual composite surface had more numerical artifacts, which could be due to the interpolating nature of the IDW that assumes that the maxima and minima can occur only at the observation points. Finally, the methods discussed in this paper improve temporal and spatial resolutions and establish a foundation for environmental public health linkage and association studies for which determining the concentrations of an environmental hazard such as PM2.5 with good accuracy levels is critical