Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)

The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from molecular-dynamics simulations. The activation energy and related entropy are shown to be effectively independent of temperature, thus establishing the validity of the Arrhenius law over a wide range of temperatures. Our study demonstrates the equivalence of diffusion rates calculated using thermodynamic integration within the transition state theory and direct molecular-dynamics simulations.Comment: 4 pages (revtex), two figures (postscript

Payments for Watershed Services: An Application to Irrigation Pricing in the El Angel Watershed, Carchi, Ecuador

Water scarcity is increasingly viewed as the principal constraint limiting agricultural production and human livelihood improvement in the rural areas of many developing countries. Policies that encourage more efficient and equitable water use - including the introduction of incentive-based water pricing systems - are an important challenge. This paper reports the results of a mathematical programming model which was constructed for the El Angel watershed in northern Ecuador with the goal of exploring the effects of several water pricing alternatives. The model incorporates farmers' crop and pasture planting and resource allocation decisions, based on maximizing regional gross margin subject to land, water, labor, seasonal, food security and other constraints. Four water pricing scenarios are examined. The results show that adequate water resources currently exist to permit a reallocation of water within the watershed, which would generate higher regional production and incomes. Several water pricing alternatives are explored which would discipline water use in those parts of the watershed where water is currently overused and unregulated. Incomes could be significantly increased in currently waterscarce parts of the watershed while generating only small reductions in production and incomes in water-abundant zones. While tradeoffs exist among economic, environmental and employment goals, significant net gains are achievable. If a differentiated system of water prices is considered to be unrealistic, a system of single seasonal prices would likely generate reduced, though significant, benefits. Introducing a system of comprehensive water charges would likely create similar benefits in other developing country watersheds facing similar resource constraints.Resource /Energy Economics and Policy,

Collective modes of CP(3) Skyrmion crystals in quantum Hall ferromagnets

The two-dimensional electron gas in a bilayer quantum Hall system can sustain an interlayer coherence at filling factor nu=1 even in the absence of tunneling between the layers. This system has low-energy charged excitations which may carry textures in real spin or pseudospin. Away from filling factor nu =1 a finite density of these is present in the ground state of the 2DEG and forms a crystal. Depending on the relative size of the various energy scales, such as tunneling (Delta_SAS), Zeeman coupling (Delta_Z) or electrical bias (Delta_b), these textured crystal states can involve spin, pseudospin, or both intertwined. In this article, we present a comprehensive numerical study of the collective excitations of these textured crystals using the GRPA. For the pure spin case, at finite Zeeman coupling the state is a Skyrmion crystal with a gapless phonon mode, and a separate Goldstone mode that arises from a broken U(1) symmetry. At zero Zeeman coupling, we demonstrate that the constituent Skyrmions break up, and the resulting state is a meron crystal with 4 gapless modes. In contrast, a pure pseudospin Skyrme crystal at finite tunneling has only the phonon mode. For Delta_SAS=0, the state evolves into a meron crystal and supports an extra gapless U(1) mode in addition to the phonon. For a CP(3) Skyrmion crystal, we find a U(1) gapless mode in the presence of the symmetry-breaking fields. In addition, a second mode with a very small gap is present in the spectrum.Comment: 16 pages and 12 eps figure

Combining functional metagenomics and glycoanalytics to identify enzymes that facilitate structural characterization of sulfated N-glycans

Abstract Background Sulfate modification of N-glycans is important for several biological functions such as clearance of pituitary hormones or immunoregulation. Yet, the prevalence of this N-glycan modification and its functions remain largely unexplored. Characterization of N-glycans bearing sulfate modifications is hampered in part by a lack of enzymes that enable site-specific detection of N-glycan sulfation. In this study, we used functional metagenomic screening to identify enzymes that act upon sulfated N-acetylglucosamine (GlcNAc). Using multiplexed capillary gel electrophoresis with laser-induced fluorescence detection (xCGE-LIF) -based glycoanalysis we proved their ability to act upon GlcNAc-6-SO4 on N-glycans. Results Our screen identified a sugar-specific sulfatase that specifically removes sulfate from GlcNAc-6-SO4 when it is in a terminal position on an N-glycan. Additionally, in the absence of calcium, this sulfatase binds to the sulfated glycan but does not remove the sulfate group, suggesting it could be used for selective isolation of sulfated N-glycans. Further, we describe isolation of a sulfate-dependent hexosaminidase that removes intact GlcNAc-6-SO4 (but not asulfated GlcNAc) from a terminal position on N-glycans. Finally, the use of these enzymes to detect the presence of sulfated N-glycans by xCGE-LIF is demonstrated. Conclusion The present study demonstrates the feasibility of using functional metagenomic screening combined with glycoanalytics to discover enzymes that act upon chemical modifications of glycans. The discovered enzymes represent new specificities that can help resolve the presence of GlcNAc-6-SO4 in N-glycan structural analyses

On Mars too, expect macroweather

Terrestrial atmospheric and oceanic spectra show drastic transitions at τw ≈10 days and τow ≈ 1 year respectively; this has been theorized as the lifetime of planetary scale structures. For wind and temperature, the forms of the low and high frequency parts of the spectra (macroweather, weather) as well as the τw can be theoretically estimated, the latter depending notably on the solar induced turbulent energy flux. We extend the theory to other planets and test it using Viking lander and reanalysis data from Mars. When the Martian spectra are scaled by the theoretical amount, they agree very well with their terrestrial atmospheric counterparts. We discuss the implications for understanding planetary fluid dynamical systems

Self-diffusion of adatoms, dimers, and vacancies on Cu(100)

We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy barriers for diffusion are well approximated by the static, 0 K barriers and that prefactors do not depend sensitively on the species undergoing diffusion. The ab initio barriers are observed to be significantly lower when calculated within the generalized-gradient approximation (GGA) rather than in the local-density approximation (LDA). Our calculations predict that surface diffusion should proceed primarily via the diffusion of vacancies. Adatoms are found to migrate most easily via a jump mechanism. This is the case, also, of dimers, even though the corresponding barrier is slightly larger than it is for adatoms. We observe, further, that dimers diffuse more readily than they can dissociate. Our results are discussed in the context of recent submonolayer growth experiments of Cu(100).Comment: Submitted to the Physical Review B; 15 pages including postscript figures; see also http://www.centrcn.umontreal.ca/~lewi

Observations of Recent Arctic Sea Ice Volume Loss and Its Impact on Ocean-Atmosphere Energy Exchange and Ice Production

Using recently developed techniques we estimate snow and sea ice thickness distributions for the Arctic basin through the combination of freeboard data from the Ice, Cloud, and land Elevation Satellite (ICESat) and a snow depth model. These data are used with meteorological data and a thermodynamic sea ice model to calculate ocean-atmosphere heat exchange and ice volume production during the 2003-2008 fall and winter seasons. The calculated heat fluxes and ice growth rates are in agreement with previous observations over multiyear ice. In this study, we calculate heat fluxes and ice growth rates for the full distribution of ice thicknesses covering the Arctic basin and determine the impact of ice thickness change on the calculated values. Thinning of the sea ice is observed which greatly increases the 2005-2007 fall period ocean-atmosphere heat fluxes compared to those observed in 2003. Although there was also a decline in sea ice thickness for the winter periods, the winter time heat flux was found to be less impacted by the observed changes in ice thickness. A large increase in the net Arctic ocean-atmosphere heat output is also observed in the fall periods due to changes in the areal coverage of sea ice. The anomalously low sea ice coverage in 2007 led to a net ocean-atmosphere heat output approximately 3 times greater than was observed in previous years and suggests that sea ice losses are now playing a role in increasing surface air temperatures in the Arctic

Articulated Model Registration of MRI/X-Ray Spine Data

Collection : Lecture Notes in Computer Science ; vol. 6112This paper presents a method based on articulated models for the registration of spine data extracted from multimodal medical images of patients with scoliosis. With the ultimate aim being the development of a complete geometrical model of the torso of a scoliotic patient, this work presents a method for the registration of vertebral column data using 3D magnetic resonance images (MRI) acquired in prone position and X-ray data acquired in standing position for five patients with scoliosis. The 3D shape of the vertebrae is estimated from both image modalities for each patient, and an articulated model is used in order to calculate intervertebral transformations required in order to align the vertebrae between both postures. Euclidean distances between anatomical landmarks are calculated in order to assess multimodal registration error. Results show a decrease in the Euclidean distance using the proposed method compared to rigid registration and more physically realistic vertebrae deformations compared to thin-plate-spline (TPS) registration thus improving alignment.IRS