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14 results for “Site Energies”
Thermal site energy fluctuations in photosystem I: New insights from MD/QM/MM calculations
<p>We calculated the site energies of all 96 chlorophylls in a fully atomistic, trimeric and membrane-embedded model of cyanobacterial photosystem I (<a href="https://www.rcsb.org/structure/1JB0">PDB Code: 1JB0</a>). The resulting data set accounts for </p> <ul> <li> <p>thermal fluctuations within the entire photosystem by sampling 40 conformational snapshots from molecular dynamics trajectories.</p> </li> <li> <p>the electrostatic effects of the natural environment on the chlorophyll excitation by means of QM/MM calculations.</p> </li> <li> <p>the multireference nature of chlorophyll excitations by using the high-level DFT/MRCI method in the QM region.</p> </li> </ul> <p>Analysis of the data set reveals thermal fluctuations which prevent the formation of a single prominent energy funnel in the antenna complex. We conclude that energy transfer pathways may form only transiently at physiological temperatures, as thermal fluctuations overcome energy barriers.</p> <p><strong>v1.1.0</strong></p> <p>Added more snapshots for reaction center chlorophylls, results from statistical analysis and excitonic couplings in the point dipole approximation.</p> <p><strong>v1.0.0</strong></p> <p>Site energies, site energy shifts and absorption spectra of each chlorophyll in each snapshot, computed with and without environmental point charges. Structures and newly derived or modified force field parameters are also provided.</p> <p>For a detailed overview of each file, please refer to the README.</p>
Surface carbon, water and energy fluxes measured by eddy covariance at 3 sites within the Alaska Peatlands Experiment and Bonanza Creek Experimental Forest
These data are simultaneous and continuous measurements of carbon, water and energy fluxes of the terrestrial landscape. These fluxes are major regulatory drivers of the boreal climate system and form key linkages and feedbacks between the land surface, the atmosphere and the oceans. At the APEX project site, within Bonanza Creek Experimental Forest, this monitoring is repeated across a chronosequence of permafrost degradation; the Black Spruce site is an area of stable permafrost with intact black spruce forest (APEX gamma site), the Thermokarst site is an active thermokarst zone with considerable tree mortality (APEX betaSW site), the Fen site is within a stable treeless fen with deep active layer depth (APEX apexcon,low, and ele sites). The main variables being monitored are the instananeous fluxes of CO2, water vapor and surface energy (shortwave, longwave and net radiation), secondary variables included photosynthetically active radiation (PAR), air and soil temperatures, rainfall, snow depth, soil moisture content, wind direction and speed, and average atmospheric concentrations of CO2 and H2O through the year.
Mass and energy fluxes from the US-Jo2 AmeriFlux eddy covariance tower in Tromble Weir experimental watershed at the Jornada Basin LTER site, 2010-ongoing
This data package contains metadata for, and links to, 30-minute mass and energy flux data collected at an eddy covariance tower in the Tromble Weir Watershed area of the Jornada Basin in southern New Mexico, USA. These data are used to quantify the water and energy balances in a small experimental watershed, including observational studies to calculate groundwater recharge as a water balance residual, to build relations between soil moisture state and ET flux, and to quantify land-atmosphere interactions and improve our understanding of the eddy covariance method. Additionally, they have been used in modeling studies as a validation of model performance. The .csv files included in this package list and describe the data entities and variables present in data files archived at the AmeriFlux data repository (site US-Jo2; http://ameriflux.lbl.gov/sites/siteinfo/US-Jo2). The data at AmeriFlux include the 30-minute mass and energy fluxes calculated from 20 Hz data collected at the Tromble Weir Watershed tower. Instrument descriptions and detailed procedures are found in the references listed in the Methods section of this EDI package. This is an ongoing dataset that will be updated annually.
Sustainable recovery of critical elements from seawater saltworks bitterns by integration of high selective sorbents and reactive precipitation and crystallisation: Developing the probe of concept with on-site produced chemicals and energy
<p>The availability of raw mineral resources containing elements included in the Critical Raw Materials (CRMs) list is a growing concern for the European Union. Sea mining has been identified as a promising secondary source. In particular, brines obtained in solar saltworks (bitterns) contain relevant amounts of valuable CRMs such as Mg(II), B(III), other alkaline/alkaline earth metals (Rb(I), Cs(I), Sr(II)) and transition/post-transition elements (Co(II), Ga(III), Ge(IV)). However, the low concentration of some of these elements (µg/L) requires an effort to develop recovery routes that are sustainable and economically feasible where the required chemicals and energy are produced on-site from the saltworks bitterns (i.e. HCl and NaOH). Even the conventional recovery processes such as ion exchange, sorption and precipitation, which have proved to be competitive for metals recovery, are challenged in the case of Trace Elements (TEs). This work studies the recovery of TEs included in the CRMs list from saltworks bitterns after ion exchange processes. First, batch crystallisation and reactive precipitation were tested for some target elements in single-component solutions: Sr(II), Co(II), Ga(III), Ge(IV) and B(III). Then, the experiments were carried out with multi-component synthetic solutions assuming different scenarios of bittern streams coming out a selective extraction stage using sorption and ion exchange processes. The targeted elements were recovered except for Ge(IV), where alternative routes need to be evaluated, as its precipitation involves the use of tannic acid or sulphide solutions that could not be produced from the bitterns. However, a further concentration step would be necessary to achieve element concentrations closer to the mineral phases saturation. Moreover, model simulations were performed using the PHREEQC program, which provided a good prediction of the experimental trends obtained in most cases.</p>
Data for Potential feeding sites for seabirds and marine mammals reveal large conflicting areas with offshore wind energy development worldwide
<p>This dataset contains;</p> <p>1) The dataset (sample_point_data.Rdata) to develop the Structural Equation model </p> <p>2) The spatial tiff bivariate maps for small-ranged seabird and marine mammals and fish and zooplankton biomass respectively</p> <p>3) The Potential Feeding Sites likelihood map in a tiff format</p> <p>4) The global power density at 200m </p> <p>5) Dataset of risk category and corresponding values and coordinates for spatial representation</p>
Surface carbon, water and energy fluxes measured by eddy covariance at 3 sites within the Alaska Peatlands Experiment and Bonanza Creek Experimental Forest 2013-2016
These data are simultaneous and continuous measurements of carbon, water and energy fluxes of the terrestrial landscape. These fluxes are major regulatory drivers of the boreal climate system and form key linkages and feedbacks between the land surface, the atmosphere and the oceans. At the APEX project site, within Bonanza Creek Experimental Forest, this monitoring is repeated across a chronosequence of permafrost degradation; the Black Spruce site is an area of stable permafrost with intact black spruce forest (APEX gamma site), the Thermokarst site is an active thermokarst zone with considerable tree mortality (APEX betaSW site), the Fen site is within a stable treeless fen with deep active layer depth (APEX apexcon,low, and ele sites). The main variables being monitored are the instananeous fluxes of CO2, water vapor and surface energy (shortwave, longwave and net radiation), secondary variables included photosynthetically active radiation (PAR), air and soil temperatures, rainfall, snow depth, soil moisture content, wind direction and speed, and average atmospheric concentrations of CO2 and H2O through the year. Our site naming scheme is as follows: 1) gamma = Black Spruce site = YF_2472, 2) betaSW = Thermokarst site= BC_5166, 3) (apexcon+apexele+apexlow) = Fen site = BC_FEN
The influence of waves on morphodynamic impacts of energy extraction at a tidal stream turbine site in the Pentland Firth: MIKE3 HD result files
<p>This dataset consists of the MIKE3 HD result files from simulations conducted for the paper 'The influence of waves on morphodynamic impacts of energy extraction at a tidal stream turbine site in the Pentland Firth' ( <a href="https://doi.org/10.1016/j.renene.2018.02.035">https://doi.org/10.1016/j.renene.2018.02.035</a> )</p> <p>Sets of 2D area result files are provided for sediment transport results (ST in file name), hydrodynamic results (HD in file name) and spectral wave results (SW in file name) in different datasets. This dataset contains HD files.</p> <p>Each file name provides details of the resuls contained: time of simulation (Jan or Jun); presence (Turb) or abscence (NoTurb) of tidal stream turbines in the simulations; and inclusion of waves in the simulations (tideAndWave or tide_only).</p> <p>Details of the methodology are given in the above paper. Please reference the paper in any use of these results.</p>
Data for: Bibliographic synthesis of biodiversity-relevant criteria for solar energy siting
Open the record for dataset details and reuse information.
Disentangling Sources of Uncertainty in CLM5 Model Predictions: Water, Energy, and Carbon Fluxes at European Observation Sites
<p>The datasets include:</p> <ul> <li>EC data from Europement measurement sites in <a href="https://www.icos-cp.eu/data-products/2G60-ZHAK">ICOS</a>, <a href="https://fluxnet.org/login/?redirect_to=/data/download-data/">FLUXNETS</a>, and <a href="https://doi.org/10.34731/x9s3-Kr48">COSMOS-Europe</a>.</li> <li>Ensemble simulation data used for analysis</li> </ul> <p>The atmospheric forcings used in driving the model were all local measurements pre-processed using the script in GitHub repository <a href="https://github.com/FedoAIworld/CLM5-Disentangling-Uncertainty/tree/main/00_create_forcing_ds">CLM5-Disentangling-Uncertainty</a>.</p>
Dataset - Global site-specific health impacts of fossil energy, steel mills, oil refineries and cement plants
<div> <div> <p>Climate change and particulate matter air pollution present major threats to human well-being by causing impacts on human health. Both are connected to key air pollutants such as carbon dioxide (CO<span><span><span>2</span></span></span>), primary fine particulate matter (PM<span><span><span>2.5</span></span></span>), sulfur dioxide (SO<span><span><span>2</span></span></span>), nitrogen oxides (NO<span><span><span>x</span></span></span>) and ammonia (NH<span><span><span>3</span></span></span>), which are primarily emitted from energy-intensive industrial sectors. We present the first study to consistently link a broad range of emission measurements for these substances with site-specific technical data, emission models, and atmospheric fate and effect models to quantify health impacts caused by nearly all global fossil power plants, steel mills, oil refineries and cement plants. The resulting health impact patterns differ substantially from far less detailed earlier studies due to the high resolution of included data, highlighting in particular the key role of emission abatement at individual coal-consuming industrial sites in densely populated areas of Asia (Northern and North-Eastern India, Java in Indonesia, Eastern China), Western Europe (Germany, Belgium, Netherlands) as well as in the US. Of greatest health concern are the high SO<span><span><span>2</span></span></span> emissions in India, which stand out due to missing flue gas treatment and cause a particularly high share of local health impacts despite a limited number of emission sites. At the same time, the massive infrastructure and export capacity build-up in China in recent years is taking a substantial toll on regional and global health and requires more stringent regulation than in the rest of the world due to unfavorable environmental conditions and high population densities. The current phase-out of highly emitting industries in Europe is found not to have started with sites having the greatest health impacts. Our detailed site-specific emission and impact inventory is able to highlight more effective alternatives and to track future progress.</p> </div> </div>
Supplementary Data for "Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations"
<p>MoS2 Phase Diagrams to accompany DOI: 10.1021/acs.jpcc.8b02524</p>
Renewable energies and biodiversity: impact of ground-mounted solar photovoltaic sites on bat activity
<ol> <li>Renewable energy is growing at a rapid pace globally, but as yet there has been little research on the effects of ground-mounted solar photovoltaic (PV) developments on bats, many species of which are threatened or protected.</li> <li>We conducted a paired study at 19 ground-mounted solar PV developments in southwest England. We used static detectors to record bat echolocation calls from boundaries (i.e., hedgerows) and central locations (open areas) at fields with solar PV development, and simultaneously at matched sites without solar PV developments (control fields). We used generalized linear mixed-effect models to assess how solar PV developments and boundary habitat affected bat activity and species richness.</li> <li>The activity of six of eight species/species groups analysed was negatively affected by solar PV panels, suggesting that loss and/or fragmentation of foraging/commuting habitat is caused by ground-mounted solar PV panels. <em>Pipistrellus</em> <em>pipistrellus</em> and <em>Nyctalus</em> spp. activity was lower at solar PV sites regardless of the habitat type considered. Negative impacts of solar PV panels at field boundaries were apparent for the activity of <em>Myotis</em> spp. and <em>Eptesicus</em> <em>serotinus</em>, and in open fields for <em>Pipistrellus</em> <em>pygmaeus</em> and <em>Plecotus</em> spp.</li> <li>Bat species richness was greater along field boundaries compared with open fields, but there was no effect of solar PV panels on species richness.</li> <li> <em>Policy Implications</em>: Ground-mounted solar PV developments have a significant negative effect on bat activity, and should be considered in appropriate planning legislation and policy. Solar PV developments should be screened in Environmental Impact Assessments for ecological impacts, and appropriate mitigation (e.g., maintaining boundaries, planting vegetation to network with surrounding foraging habitat) and monitoring should be implemented to highlight potential negative effects.</li> </ol>
Renewable energies and biodiversity: impact of ground-mounted solar photovoltaic sites on bat activity
Open the record for dataset details and reuse information.
Supplemental Perioperative Oxygen to Reduce Surgical Site Infection After High Energy Fracture Surgery
ClinicalTrials.gov study NCT01798810. IPD Sharing: Not stated. Countries: 1. Publications: 0.
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OpenNeuro
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