A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon

The Sentinel-2 MSI Can Increase the Temporal Resolution of 30m Satellite-Derived LAI Estimates

The successful launch of the European Space Agency (ESA) Sentinel-2A (S2-A) on 23 June 2015 with its MultiSpectral Instrument (MSI) provides an important means to augment Earth-observation capabilities following the legacy of Landsat. After the three-month satellite commissioning campaign, the MSI onboard S-2A is performing very well (ESA, 2015). By 3 December 2015, the sensor data records have achieved provisional maturity status and have been accessed in level-1C Top-Of-Atmosphere (TOA) reflectance by the remote sensing community worldwide. Near-nadir observations by the MSI onboard S-2A and the Operational Land Imager (OLI) onboard Landsat 8 were collected during Simultaneous Nadir Overpasses as well as nearly coincident overpasses. This paper presents a processing chain using harmonized S-2A MSI and Landsat 8 OLI sensors to obtain increased temporal resolution in Leaf Area Index (LAI) estimates using the red-edge band B8A of MSI to replace the NIR band B08. Results demonstrate that LAI estimates from the MSI and OLI are comparable, and, given sufficient preprocessing for atmospheric correction and geometric rectification, can be used interchangeably to improve the frequency with which low LAI canopies can be monitored

Harmonized Landsat/Sentinel-2 Reflectance Products for Land Monitoring (Invited)

Many land applications require more frequent observations than can be obtained from a single 'Landsat class' sensor. Agricultural monitoring, inland water quality assessment, stand-scale phenology, and numerous other applications all require near-daily imagery at better than 1ha resolution. Thus the land science community has begun expressing a desire for a '30-meter MODIS' global monitoring capability. One cost-effective way to achieve this goal is via merging data from multiple, international observatories into a single virtual constellation. The Harmonized Landsat/Sentinel-2 (HLS) project has been working to generate a seamless surface reflectance product by combining observations from USGS/NASA Landsat-8 and ESA Sentinel-2. Harmonization in this context requires a series of radiometric and geometric transforms to create a single surface reflectance time series agnostic to sensor origin. Radiometric corrections include a common atmospheric correction using the Landsat-8 LaSRC/6S approach, a simple BRDF adjustment to constant solar and nadir view angle, and spectral bandpass adjustments to fit the Landsat-8 OLI reference. Data are then resampled to a consistent 30m UTM grid, using the Sentinel-2 global tile system. Cloud and shadow masking are also implemented. Quality assurance (QA) involves comparison of the output 30m HLS products with near-simultaneous MODIS nadir-adjusted observations. Prototoype HLS products have been processed for approximately 7% of the global land area using the NASA Earth Exchange (NEX) compute environment at NASA Ames, and can be downloaded from the HLS web site (https://hls.gsfc.nasa.gov). A wall-to-wall North America data set is being prepared for 2018. This talk will review the objectives and status of the HLS project, and illustrate applications of high-density optical time series data for agriculture and ecology. We also discuss lessons learned from HLS in the general context of implementing virtual constellations

Isotopic control of the boron-vacancy spin defect in hexagonal boron nitride

We report on electron spin resonance (ESR) spectroscopy of boron-vacancy (V$_\text{B}^-$) centers hosted in isotopically-engineered hexagonal boron nitride (hBN) crystals. We first show that isotopic purification of hBN with $^{15}$N yields a simplified and well-resolved hyperfine structure of V$_\text{B}^-$ centers, while purification with $^{10}$B leads to narrower ESR linewidths. These results establish isotopically-purified h$^{10}$B$^{15}$N crystals as the optimal host material for future use of V$_\text{B}^-$ spin defects in quantum technologies. Capitalizing on these findings, we then demonstrate optically-induced polarization of $^{15}$N nuclei in h$^{10}$B$^{15}$N, whose mechanism relies on electron-nuclear spin mixing in the V$_\text{B}^-$ ground state. This work opens up new prospects for future developments of spin-based quantum sensors and simulators on a two-dimensional material platform.Comment: 6 pages, 3 figur

Low energy measurement of the 7Be(p,gamma)8B cross section

We have measured the cross section of the 7Be(p,gamma)8B reaction for E_cm = 185.8 keV, 134.7 keV and 111.7 keV using a radioactive 7Be target (132 mCi). Single and coincidence spectra of beta^+ and alpha particles from 8B and 8Be^* decay, respectively, were measured using a large acceptance spectrometer. The zero energy S factor inferred from these data is 18.5 +/- 2.4 eV b and a weighted mean value of 18.8 +/- 1.7 eV b (theoretical uncertainty included) is deduced when combining this value with our previous results at higher energies.Comment: Accepted for publication in Phys. Rev. Let

Exploring nucleo-cytoplasmic large DNA viruses in Tara Oceans microbial metagenomes

Nucleo-cytoplasmic large DNA viruses (NCLDVs) constitute a group of eukaryotic viruses that can have crucial ecological roles in the sea by accelerating the turnover of their unicellular hosts or by causing diseases in animals. To better characterize the diversity, abundance and biogeography of marine NCLDVs, we analyzed 17 metagenomes derived from microbial samples (0.2–1.6 μm size range) collected during the Tara Oceans Expedition. The sample set includes ecosystems under-represented in previous studies, such as the Arabian Sea oxygen minimum zone (OMZ) and Indian Ocean lagoons. By combining computationally derived relative abundance and direct prokaryote cell counts, the abundance of NCLDVs was found to be in the order of 104–105 genomes ml−1 for the samples from the photic zone and 102–103 genomes ml−1 for the OMZ. The Megaviridae and Phycodnaviridae dominated the NCLDV populations in the metagenomes, although most of the reads classified in these families showed large divergence from known viral genomes. Our taxon co-occurrence analysis revealed a potential association between viruses of the Megaviridae family and eukaryotes related to oomycetes. In support of this predicted association, we identified six cases of lateral gene transfer between Megaviridae and oomycetes. Our results suggest that marine NCLDVs probably outnumber eukaryotic organisms in the photic layer (per given water mass) and that metagenomic sequence analyses promise to shed new light on the biodiversity of marine viruses and their interactions with potential hosts

Differences in mechanical conditions of a clayey soil under different tillage systems

El objetivo del presente trabajo fue cuantificar la reacción mecánica del suelo al tránsito, a través de la resistencia a la penetración y la densidad aparente para visualizar posibles diferencias debido al sistema de labranza utilizado. El ensayo se instaló sobre un suelo Argiudol típico, sobre dos lotes, provenientes cada uno de seis años de cultivo trigo-soja bajo dos formas de labranza: siembra directa (SD) y labranza convencional (LC). Se establecieron 4 tratamientos de tránsito, correspondientes a 6, 8, 10 y 12 pasadas de un tractor de diseño convencional (2WD) Massey Fergusson 1175 de 52,25 kW (71 CV) en el motor. Para determinar los efectos del tránsito sobre la compactación inducida, se determinaron la densidad global (DA) y la resistencia a la penetración (RP). Luego de 6 años de rotación trigo-soja bajo estas dos formas de cultivo (siembra directa y labranza convencional) la condición mecánica de los suelos resultó ser significativamente diferente, al menos en las capas más superficiales, resultando el suelo trabajado con SD mayores valores de RP que la condición de LC. La siembra directa registró valores de DA limitantes para el normal desarrollo radicular a menores intensidades de tráfico y desde menores profundidades. A medida que aumentó la intensidad de tráfico disminuyó la profundidad donde se alcanzaron valores de resistencia a la penetración potencialmente determinantes de la detención en el crecimiento radicular.With the aim to evaluate the soil mechanic reaction-traffic relationship to different tillage systems, penetration resistance and soil bulk density measurements were made. Four traffic conditions (6, 8, 10 and 12 passes of a 2WD, 52.25 kW tractor) were evaluated in a typic Argiudol soil with six years of wheat-soybean rotation under no-tillage and conventional tillage. Bulk density and penetration resistance were used to evaluate the traffic effects on soil compaction. After the six-year rotation, no-tillage system showed significant higher penetration resistance values with respect to conventional tillage system in the topsoil layer. The bulk density values recorded in the non tillage system determine root growth limitation at low number of passes and at shallow depth. The greater the number of passes, lower the depth at which the penetration resistance can reach potential root growth limiting values.Facultad de Ciencias Agrarias y Forestale

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

16 pages, 16 figure