Properties of Reactive Oxygen Species by Quantum Monte Carlo

The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science. Nevertheless, the electronic structure of such species is a challenge for ab-initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as $N^3-N^4$, where $N$ is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles

An Empirical Relation Between The Large-Scale Magnetic Field And The Dynamical Mass In Galaxies

The origin and evolution of cosmic magnetic fields as well as the influence of the magnetic fields on the evolution of galaxies are unknown. Though not without challenges, the dynamo theory can explain the large-scale coherent magnetic fields which govern galaxies, but observational evidence for the theory is so far very scarce. Putting together the available data of non-interacting, non-cluster galaxies with known large-scale magnetic fields, we find a tight correlation between the integrated polarized flux density, S(PI), and the rotation speed, v(rot), of galaxies. This leads to an almost linear correlation between the large-scale magnetic field B and v(rot), assuming that the number of cosmic ray electrons is proportional to the star formation rate, and a super-linear correlation assuming equipartition between magnetic fields and cosmic rays. This correlation cannot be attributed to an active linear alpha-Omega dynamo, as no correlation holds with global shear or angular speed. It indicates instead a coupling between the large-scale magnetic field and the dynamical mass of the galaxies, B ~ M^(0.25-0.4). Hence, faster rotating and/or more massive galaxies have stronger large-scale magnetic fields. The observed B-v(rot) correlation shows that the anisotropic turbulent magnetic field dominates B in fast rotating galaxies as the turbulent magnetic field, coupled with gas, is enhanced and ordered due to the strong gas compression and/or local shear in these systems. This study supports an stationary condition for the large-scale magnetic field as long as the dynamical mass of galaxies is constant.Comment: 23 pages, 4 figures, accepted for publication in the Astrophysical Journal Letter

Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films

The ideal intrinsic barriers to domain switching in c-phase PbTiO_3 (PTO), PbZrO_3 (PZO), and PbZr_{1-x}Ti_xO_3 (PZT) are investigated via first-principles computational methods. The effects of epitaxial strain on the atomic structure, ferroelectric response, barrier to coherent domain reversal, domain-wall energy, and barrier to domain-wall translation are studied. It is found that PTO has a larger polarization, but smaller energy barrier to domain reversal, than PZO. Consequentially the idealized coercive field is over two times smaller in PTO than PZO. The Ti--O bond length is more sensitive to strain than the other bonds in the crystals. This results in the polarization and domain-wall energy in PTO having greater sensitivity to strain than in PZO. Two ordered phases of PZT are considered, the rock-salt structure and a (100) PTO/PZO superlattice. In these simple structures we find that the ferroelectric properties do not obey Vergard's law, but instead can be approximated as an average over individual 5-atom unit cells.Comment: 9 pages, 13 figure

Improved cache performance in Monte Carlo transport calculations using energy banding

We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.United States. Department of Energy. Office of Science (Contract DE-AC02-06CH11357

Frugivory and Seed Dispersal by Carnivorans

Seed dispersal is critical to the ecological performance of sexually reproducing plant species and the communities that they form. The Mammalian order Carnivora provide valuable and effective seed dispersal services but tend to be overlooked in much of the seed dispersal literature. Here we review the literature on the role of Carnivorans in seed dispersal, with a literature search in the Scopus reference database. Overall, we found that Carnivorans are prolific seed dispersers. Carnivorans’ diverse and plastic diets allow them to consume large volumes of over a hundred families of fruit and disperse large quantities of seeds across landscapes. Gut passage by these taxa generally has a neutral effect on seed viability. While the overall effect of Carnivorans on seed dispersal quality is complex, Carnivorans likely increase long-distance dispersal services that may aid the ability of some plant species to persist in the face of climate change

CpG Methylation of a Silent Controlling Element in the Murine Avy Allele Is Incomplete and Unresponsive to Methyl Donor Supplementation

Background: The viable yellow allele of agouti (A vy) is remarkable for its unstable and partially heritable epigenetic state, which produces wide variation in phenotypes of isogenic mice. In the A vy allele an inserted intracisternal A particle (IAP) acts as a controlling element which deregulates expression of agouti by transcription from the LTR of the IAP; the phenotypic state has been linked to CpG methylation of the LTR. Phenotypic variation between A vy mice indicates that the epigenetic state of the IAP is unstable in the germline. Principal Findings: We have made a detailed examination of somatic methylation of the IAP using bisulphite allelic sequencing, and find that the promoter is incompletely methylated even when it is transcriptionally silent. In utero exposure to supplementary methyl donors, which alters the spectrum of A vy phenotypes, does not increase the density of CpG methylation in the silent LTR. Conclusions: Our findings suggest that, contrary to previous supposition, methyl donor supplementation acts through an indirect mechanism to silence A vy. The incomplete cytosine methylation we observe at the somatically silent A vy allele ma

Mesopredator frugivory has no effect on seed viability and emergence under experimental conditions

Members of the order Carnivora are a unique and important seed disperser who consume and deposit undamaged seeds while providing regular long-distance seed dispersal opportunities. Some members of Carnivora, such as coyotes (Canis latrans), are undergoing range expansions which may help the plant species they consume colonize new locations or replace dispersal services provided by recently extirpated species. In this study, we evaluated aspects of the seed dispersal effectiveness of coyotes and gut passage time to determine the potential dispersal distances for three commonly consumed and commonly occurring plant species (Amelanchier alnifolia, Celtis ehrenbergiana, and Juniperus osteosperma). We also investigated the potential effects of secondary dispersal of seeds away from scats by comparing seedling emergence from whole scats to those where seeds were first removed from scats. We found that seeds generally took between 4 and 24 h to pass through the digestive tract of coyotes, which could result in regular seed dispersal up to 7 km. Gut passage through coyotes had no effect on seed viability or emergence for any of the three plant species, including that gut passage for A. alnifolia and J. osteosperma does not replace cold stratification for breaking physiological dormancy. By simulating secondary dispersal, we found that 22% (±8.2%) more C. ehrenbergiana seedlings emerged when seeds were removed from scats and those seedlings emerged 7 d earlier (±5 d) compared to seeds that remained in the coyote scat. Coyotes are effective seed dispersers, with the potential for regular long-distance dispersal services and for providing opportunities for secondary seed dispersal, which could aid in climate migration or serve to replace extirpated dispersal mutualists

Production and quality assurance automation in the Goddard Space Flight Center Flight Dynamics Facility

The Flight Dynamics Facility (FDF) at the NASA Goddard Space Flight Center (GSFC) generates numerous products for NASA-supported spacecraft, including the Tracking and Data Relay Satellites (TDRS's), the Hubble Space Telescope (HST), the Extreme Ultraviolet Explorer (EUVE), and the space shuttle. These products include orbit determination data, acquisition data, event scheduling data, and attitude data. In most cases, product generation involves repetitive execution of many programs. The increasing number of missions supported by the FDF has necessitated the use of automated systems to schedule, execute, and quality assure these products. This automation allows the delivery of accurate products in a timely and cost-efficient manner. To be effective, these systems must automate as many repetitive operations as possible and must be flexible enough to meet changing support requirements. The FDF Orbit Determination Task (ODT) has implemented several systems that automate product generation and quality assurance (QA). These systems include the Orbit Production Automation System (OPAS), the New Enhanced Operations Log (NEOLOG), and the Quality Assurance Automation Software (QA Tool). Implementation of these systems has resulted in a significant reduction in required manpower, elimination of shift work and most weekend support, and improved support quality, while incurring minimal development cost. This paper will present an overview of the concepts used and experiences gained from the implementation of these automation systems

Quantum Computing of Classical Chaos: Smile of the Arnold-Schrodinger Cat

We show on the example of the Arnold cat map that classical chaotic systems can be simulated with exponential efficiency on a quantum computer. Although classical computer errors grow exponentially with time, the quantum algorithm with moderate imperfections is able to simulate accurately the unstable chaotic classical dynamics for long times. The algorithm can be easily implemented on systems of a few qubits.Comment: revtex, 4 pages, 4 figure

Collective traffic-like movement of ants on a trail: dynamical phases and phase transitions

The traffic-like collective movement of ants on a trail can be described by a stochastic cellular automaton model. We have earlier investigated its unusual flow-density relation by using various mean field approximations and computer simulations. In this paper, we study the model following an alternative approach based on the analogy with the zero range process, which is one of the few known exactly solvable stochastic dynamical models. We show that our theory can quantitatively account for the unusual non-monotonic dependence of the average speed of the ants on their density for finite lattices with periodic boundary conditions. Moreover, we argue that the model exhibits a continuous phase transition at the critial density only in a limiting case. Furthermore, we investigate the phase diagram of the model by replacing the periodic boundary conditions by open boundary conditions.Comment: 8 pages, 6 figure