Find research datasets worth reusing

opencc-by-4.0Apr 2022View details →

Spatial heterogeneity effects on land surface modeling of water and energy partitioning

Related code and data used in the manuscript https://doi.org/10.5194/gmd-2022-4, <Spatial heterogeneity effects on land surface modeling of water and energy partitioning>. The latest source code of ELMv1 is available from https://github.com/E3SM-Project/E3SM (last access: September 2020). If you have any questions, please contact lingchengliwhu@gmail.com

opencc-zeroMay 2022View details →

Mechanical energy fluctuation in lower limbs during walking in participants with and without total hip replacement

Mechanical energy fluctuation of the segments in the lower limbs during walking has not been fully investigated. It was hypothesised that the segments of the lower limbs may work as a pendulum, i.e., the kinetic and potential energies exchanged out of phase. This study aimed to investigate energy changes and recovery during gait in hip replacement patients. The gait data for 12 participants with total hip replacement and 12 age-matched controls were compared. The kinetic, potential, and rotative energies for the whole lower limb and thigh, calf, and foot, were calculated. The effectiveness of a pendulum effect was analysed. Gait parameters, e.g., walking speeds, cadence, and stride length were calculated. The results showed that the thigh had significant effectiveness as a pendulum during gait with an energy recovery coefficient of approximately 40% while the calf and foot were less like a pendulum during gait. In comparison, energy recoveries of the lower limbs in the two groups were not significantly different. If the centre of the pelvis was considered as approximate to the centre of mass, however, the control group had a higher energy recovery than the total hip replacement group by roughly 10%. This study concluded that the mechanical energy recovery mechanism in the lower limbs during walking exists for two groups.

Effect of Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

Illustrative videos that provide an in-depth understanding of the methodology and the result obtained from our recent study. A full description of the method is found in the paper. The potential energy surface was plotted using imshow Matplotlib and the 3d structures were rendered using povray. The videos are all free to use for educational purposes but please remember to cite the paper at anytime you use the videos.

Greening the financial regulation by optimizing credit limits for renewable energy

Numerical Data used in the empirical part of the paper

Energy characteristics and the source of natural ball lightning

Data related to"Energy characteristics and the source of natural ball lightning".  This work, based on quantitative spectrometric analysis, is an exploratory research on the energy density, radiated power density and their evolution feature of a natural ball lightning. And especially the energy source of this BL was explained. The discharges from the residual charge at the bottom of the previous CG lightning channel provide the energy source of this BL, and its intense light is mainly sourced from the contribution of soil composition, while the surrounding electric field distribution is the main factor affecting the motion of the BL.

opencc-zeroMay 2022View details →

Effects of acute exposure to polystyrene nanoplastics on the channel catfish larvae: Insights from energy metabolism and transcriptomic analysis

Microplastics (nanoplastics) pollution has been a major ecological issue threatening global aquatic ecosystems. However, knowledge of the adverse effects of nanoplastics and the effects on freshwater ecosystems is still limited. To understand the impacts of nanoplastics on freshwater ecosystems, it is essential to reveal the physiological changes caused by nanoplastics in freshwater organisms, especially at their early life-history stages. In the present study, the larval channel catfish Ietalurus punetaus were exposed to gradient concentrations (0, 5, 10, 25 and 50 mg/L) of 75-nm polystyrene nanoplastics (PS-NPs) for 24 h or 48 h, and changes in contents of energy metabolites, metabolic enzyme activities and transcriptome were assessed. The results showed glucose and triglyceride contents increased after 24 h of exposure to 10 or 25 mg/L of PS-NPs but decreased with increased concentrations or prolonged exposure duration. Activities of most metabolic enzymes analyzed decreased in the larvae after 48 h of exposure, especially in 25 or 50 mg/L of PS-NPs. These suggested that PS-NPs caused huge energy consumption and disturbed the energy metabolism in larval fish. Transcriptomic analysis showed that 48 h of exposure to 50 mg/L PS-NPs affected the expression of genes involved in protein digestion and induced response of proteasomes or heat shock proteins in the larval I. punetaus. The genes involved in peroxisome proliferator-activated receptors (PPAR) pathway and biosynthesis of amino acids were activated after the exposure. PS-NPs also depressed the expression of the genes involved in gonad development or muscle contraction in the larval I. punetaus. Overall, acute exposure to 75-nm PS-NPs disrupted the energy metabolism by consuming the energy reserves, and affected a series of molecular pathways which may further affect the development and survival of fish. This study provided the information about adverse effects of nanoplastics on the fish larvae and revealed the molecular pathways for the potential adverse outcomes.

opencc-zeroMay 2022View details →

Hotspots in the grid: Avian sensitivity and vulnerability to collision risk from energy infrastructure interactions in Europe and North Africa

Wind turbines and power lines can cause bird mortality due to collision or electrocution. The biodiversity impacts of energy infrastructure (EI) can be minimised through effective landscape-scale planning and mitigation. The identification of high-vulnerability areas is urgently needed to assess potential cumulative impacts of EI while supporting the transition to zero-carbon energy. We collected GPS location data from 1,454 birds from 27 species susceptible to collision within Europe and North Africa and identified areas where tracked birds are most at risk of colliding with existing EI. Sensitivity to EI development was estimated for wind turbines and power lines by calculating the proportion of GPS flight locations at heights where birds were at risk of collision and accounting for species' specific susceptibility to collision. We mapped the maximum collision sensitivity value obtained across all species, in each 5x5 km grid cell, across Europe and North Africa. Vulnerability to collision was obtained by overlaying the sensitivity surfaces with density of wind turbines and transmission power lines. Results: Exposure to risk varied across the 27 species, with some species flying consistently at heights where they risk collision. For areas with sufficient tracking data within Europe and North Africa, 13.6% of the area was classified as high sensitivity to wind turbines and 9.4% was classified as high sensitivity to transmission power lines. Sensitive areas were concentrated within important migratory corridors and along coastlines. Hotspots of vulnerability to collision with wind turbines and transmission power lines (2018 data) were scattered across the study region with highest concentrations occurring in central Europe, near the strait of Gibraltar and the Bosporus in Turkey. Synthesis and Applications: We identify the areas of Europe and North Africa that are most sensitive for the specific populations of birds for which sufficient GPS tracking data at high spatial resolution were available. We also map vulnerability hotspots where mitigation at existing EI should be prioritised to reduce collision risks. As tracking data availability improves our method could be applied to more species and areas to help reduce bird-EI conflicts.

Data from: Comparing the importance of farming resource endowments and agricultural livelihood diversification for agricultural sustainability from the perspective of the food–energy–water nexus

Household Survey Data for journal article 'Comparing the importance of farming resource endowments and agricultural livelihood diversification for agricultural sustainability from the perspective of the food–energy–water nexus', without protected data.

Effects of variations of SUSY breaking scale on neutrino parameters at low energy scale under radiative corrections

The paper addresses the effects of the variations of the SUSY breaking scale $m_s$ in the range (2-14) TeV on the three neutrino masses and mixings, in running the renormalization group equations (RGEs) for different input values of high energy seesaw scale $M_R$, in both normal and inverted hierarchical neutrino mass models. The present investigation is a continuation of the earlier works based on the variation of $m_s$ scale. Two approaches are adopted one after another - bottom-up approach for running gauge and Yukawa couplings from low to high energy scale, followed by the top-down approach from high to low energy scale for running neutrino parameters defined at high energy scale, along with gauge and Yukawa couplings. A self-complementarity relation among three mixing angles is also employed in the analysis. Significant effect due to radiative corrections on neutrino parameters with the variation of SUSY breaking scale $m_s$, is observed.

opencc-by-4.0Mar 2022View details →

Data release for the paper "Measurements of protons and charged pions emitted from the $\nu_{\mu}$ charged-current interactions on iron at a mean neutrino energy of 1.49 GeV using a nuclear emulsion detector"

This data release is associated with the paper "Measurements of protons and charged pions emitted from the $\nu_{\mu}$ charged-current interactions on iron at a mean neutrino energy of 1.49 GeV using a nuclear emulsion detector". It is currently available on <a href="http://arxiv.org/abs/2203.08367">arXiv:2203.08367</a> and to be submitted to Phys. Rev. D. When citing this data release, please cite as well the paper. The provided zip file contains the data as below. <ol> <li>event.root: Event by event information of 183 iron-target interactions.</li> <li>plot.root: Plot information as shown in the paper.</li> <li>detector_efficiency.root: Detectrion efficiencies for muons, charged pions, and protons.</li> <li>momentum_resolution.root: Relation between true and reconstructed momentum for muons, charged pions, and protons.</li> <li>misPID.root: Mis-PID rates of protons and pions.</li> <li>syscov.root: Covariance matrices of systematic uncertainties.</li> <li>flux.root: The neutrino flux and the covariance matrix of the flux error.</li> </ol> The zip file also contains a README.pdf file with detailed information on the included files. Please read it.

Auxiliary Euro-Calliope datasets: Spatial data to represent a European energy system model at several spatial resolutions

Main output generated with the <a href="https://github.com/brynpickering/possibility-for-electricity-autarky/tree/custom-regions">custom-region possibility-for-electricity-autarky</a> workflow. This output provides similar data to <a href="https://doi.org/10.5281/zenodo.3246302">https://doi.org/10.5281/zenodo.3246302</a> (technically eligible land area for renewables and other spatially disaggregated energy system data), but with two key differences: <ol> <li>The spatial extent has been expanded to include Iceland.</li> <li>Two new spatial resolutions have been added: `ehighways` and `ehighways_disaggregated`.</li> </ol> `ehighways` defines 98 regions based on the result of work undertaken in the European Commission Seventh Framework Programme project e-HIGHWAY 2050 [1]. The regions cover 35 European countries; 19 are described at a national resolution and the rest at a subnational resolution. Those at a subnational resolution are aggregated from NUTS3-2006 statistical units. `ehighways_disaggregated` provides the data at the resolution of statistical units in Europe, which is then aggregated to produce the data at the `ehighways` resolution. The mapping from statistical units to ehighways regions is defined in `./ehighways/statistical_units_to_ehighways_regions.csv`. `./ehighways/units.png` shows a map of the resulting 98 `ehighways` regions. The region colours are used to help differentiate regions and have no other meaning. This dataset is used as an input to the <a href="https://github.com/calliope-project/sector-coupled-euro-calliope">Sector-Coupled Euro-Calliope workflow</a>. [1] Anderski, T., Surmann, Y., Stemmer, S., Grisey, N., Momot, E., Leger, A.-C., Betraoui, B., and van Roy, P. (2014). European cluster model of the Pan-European transmission grid (e-HIGHWAY 2050)

openmit-licenseMay 2022View details →

Dataset: 1,000 QM/MM minimum energy pathway conformations for the deacylation reactions of GES-5/imipenem

This dataset consists of 1,000 coordinate files (in the CHARMM psf/cor format) for the QM/MM minimum energy pathways of the deacylation reactions between a Class A beta-lactamases (GES-5) and the imipenem antibiotic molecules. All pathway conformations were optimized at DFTB3/3OB-f/CHARMM36 level with 36 replicas. All single point calculations and charge population analysis were done at B3LYP-D3/6-31+G(d,p)/CHARMM36 level. <ul> <li>0.paths_ges_imi_d1.tar.gz: 500 pathway conformations for GES-5/IPM-Delta1 deacylation reactions.</li> <li>0.paths_ges_imi_d2.tar.gz: 500 pathway conformations for GES-5/IPM-Delta1 deacylation reactions.</li> <li>1.eners.zip: The single point replica energies along all GES-5/IPM pathways.</li> <li>1.chrgs.zip: The NBO charges of the QM region of all replica conformations along all GES-5/IPM pathways.</li> <li>2.datasets.zip: The Python codes to postprocess the molecular data and the featurized the NumPy arrays.</li> <li>3.gnn.zip: The Python codes that implements the edge-conditioned graph convolutional NN to predict the deacylation barriers.</li> <li>5.representative_conf.zip: The pathway conformations of all cluster centroids and an energetic representative (pathway id 22) pathway. Note: This file also serves as a peephole of how the pathway conformations from Reaction Path with Holonomic Constrains calculations looks like.</li> <li>6.benchmark.zip: The benchmark calculations that validates the DFTB3/3OB-f/CHARMM36 against DFTB3/3OB/CHARMM36 and B3LYP/6-31G(d,p)/CHARMM36 level of theory on the energetic representative (pathway id 22) pathway conformations. </li> <li>p.figures.zip: A series of Jupyter Notebooks that produces the visualizations in the work.</li> <li>README.md: A markdown file that contains additional descriptions.</li> <li>environment.yml: The Conda environment used for the graph-learning. </li> </ul> Z. Song and P. Tao, Graph-Learning Guided Mechanistic Insights into Imipenem Hydrolysis in GES Carbapenemases. Electron. Struct. 2022, 4, 034001. DOI: <a href="https://doi.org/10.1088/2516-1075/ac7993">10.1088/2516-1075/ac7993</a>

Replication data for: "Ultrafast energy exchange between two single Rydberg atoms on the nanosecond timescale"

Replication data for Figure 3 and 4 of "Ultrafast energy exchange between two single Rydberg atoms on the nanosecond timescale" Preprint at:  https://arxiv.org/abs/2111.12314

opencc-zeroJun 2022View details →

Mendt & Gosselin 2021 Depleted energy reserves and early benthic phase mortality

Insufficient energy reserves are widely considered to be a primary factor contributing to high rates of early benthic phase mortality among benthic marine invertebrates, but this hypothesis has been based mostly on indirect, observational evidence, and remains largely untested. We therefore examined the role of initial energy reserves in regulating survivorship and growth during the early benthic phase. Recently settled or hatched individuals of six invertebrate species were collected from natural populations, maintained without food, and their survivorship was monitored. Contrary to expectations, starved individuals of all six species had high survivorship through the critical first 10 d of the early benthic phase, with half of the species experiencing <2% mortality, and the remaining three species experiencing only 6 – 12% mortality. For five of the six species, 50% mortality was reached only after ≥50 d of starvation. Additionally, no difference in short-term survivorship was detected among starved individuals of three different size classes (a proxy for energy reserves) of N. ostrina hatchlings. Finally, the effect of different durations of delayed feeding (0 – 50 d) on recovery (i.e. growth and survivorship) once food was made available revealed that duration of starvation prior to feeding can nevertheless have significant longer-term impacts on the proportion of individuals that survive or their ability to grow. Together, these findings suggest that depleted energy reserves are not a primary cause of high mortality at the start of the early benthic phase, as had previously been hypothesized. Levels of energy reserves did influence growth, however, suggesting a possible indirect influence on performance by leaving individuals vulnerable for longer periods.

Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

t-REM HREM lamba-hopping/FEP+ tests on the APA molecule with ORAC (www.chim.unifi.it/orac)  The untarred archive contains the following directories:  t-rem -> contains input for gas-phase tests st-hrem ->  contains input for solvated APA with solute tempering lam-hop ->  contains input for solvated APA with lambda-hopping bin -> scripts for REM analysis  lib -> APA starting conf and potential parameters for the runs  see also README files inside each dir for further details

Creating Comparability among European Neighbourhoods to Enable the Transition of District Energy Infrastructures towards Positive Energy Districts

The aim of the this raster file is to allow comparability of districts across Europe, to support energy transformation in urban areas. Comparability will allow to transfer knowledge between district energy renovation projects. This dataset combines different raster files from the <a href="https://gitlab.com/hotmaps">Hotmaps project</a>. The dataset combines data from <a href="https://gitlab.com/hotmaps/heat/heat_res_curr_density/-/tree/master">Heat density</a>, <a href="https://gitlab.com/hotmaps/heat/heat_res_curr_density/-/tree/master">Total Gross Floor Area</a>, <a href="https://gitlab.com/hotmaps/gfa_res_curr_density">Residential Gross Floor Area</a>. These three dataset act as a proxy to Heat Demand, Floor Space Index and Share of Residential Gross Floor Area. Further description can be found in the paper "Creating comparability among European neighbourhoods to enable district energy infrastructure towards positive energy districts".

Business load profiles used in "Maximising the benefits of renewable energy infrastructure in displacement settings: Optimising the operation of a solar-hybrid mini-grid for institutional and business users in Mahama Refugee Camp, Rwanda"

Version used in the submission of "Maximising the benefits of renewable energy infrastructure in displacement settings: Optimising the operation of a solar-hybrid mini-grid for institutional and business users in Mahama Refugee Camp, Rwanda" by Hamish Beath, Javier Baranda Alonso, Richard Mori, Ajay Gambhir, Jenny Nelson and Philip Sandwell.

Energy differences between multielectron atoms (H to Ne) with non-integer nuclear charges using SCF methods and AIT

Energy difference predictions for multi-electron atoms: for the basis set def2-TZVP and the basis functions of the reference atom xenon, self-consistent field (SCF) energy differences between an atom's initial charge and an atom of final charge have been calculated using the unrestricted Hartree-Fock method of <a href="https://pyscf.org/">PySCF</a>. Each energy difference is complemented by the prediction of the same difference using the <a href="https://arxiv.org/abs/2203.13794">Alchemical Integral Transform</a> (AIT), given in separate perturbative orders 1,2,3,4,5.

The role of energy storage technologies in the context of the Swiss energy transition (SwissStore)

The role of energy storage is subject to intense debates at the national and international level, reflecting a lack of consensus about the techno-economic potential and respective merits of the various energy storage technologies. This is largely due to the wide spectrum of possible applications, evolving technology and unclear market conditions. In the context of the SwissStore project we studied energy storage in different contexts and from different perspectives, i.e. • in households, in combination with photovoltaic panels (coupled with batteries and thermal storage), taking the perspective of the private investor • in all buildings (all sectors, also with PV), with a focus on increased short-term flexibility, thereby also considering other strategies next to storage (e.g. demand-side response) and taking the perspective of the social planner. In both cases, optimisation frameworks were developed for Switzerland and different scenarios were studied for the next decades.