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11 results for “Field Geometry”
Dataset for "Impact of the flow-field distribution channel cross-section geometry on PEM fuel cell performance: stamped vs. milled channel"
<p>Experimental data comprises raw data from load curve characterisation of a PEM fuel cell used for the validation of the mathematical model. Model data comprise of space-dependent values of hydrogen and oxygen concentration, local current densities, gas pressures and gas velocities in the modelled cell. These data were used for the investigation of the effect of different geometric parameters of flow-field channels on the performance of a PEM fuel cell.</p>
Gas exchange velocities (k600), gas exchange rates (K600), and hydraulic geometries for streams and rivers derived from the NEON Reaeration field and lab collection data product (DP1.20190.001)
This dataset contains estimates of gas exchange velocity, gas exchange rate, and hydraulic parameters for streams calculated from tracer-gas experiments and conservative tracer injections collected by the National Ecological Observatory Network (NEON). All input data were collected by NEON and is available on the NEON data portal at https://data.neonscience.org. Specifically, the NEON Reaeration field and lab collection data product (DP1.20190.001) was used to calculate these estimates. Gas exchange was estimated in two ways: first, following an unpooled frequentist approach and second, following a partially pooled Bayesian approach. In addition, a salt-correction was applied to gas exchange estimates for sites where it was possible and necessary. All estimates of gas exchange are included in the file gasExchange_ds.csv. A recommended selection of these estimates is included in the dataset (best_k600_mPerDay and best_K600_mPerDay). The stanfit objects used for the partially pooled Bayesian approach are also included as site-specific model objects for gas exchange velocities and rates. In addition, water velocity was calculated from conservative tracer injections, and mean water depth was calculated from these water velocity estimates and measurements of wetted width and water discharge. All hydraulic parameters are included in the file hydraulics_ds.csv. All processing code is available in the reaRates R package. NEON is sponsored by the National Science Foundation (NSF) and operated under cooperative agreement by Battelle. This material is based in part upon work supported by NSF through the NEON Program.
Predicted times, spatial coordinates of bow shock crossings and shock geometry at Mars from the NASA/MAVEN mission, using spacecraft ephemerides and magnetic field data, with a predictor-corrector algorithm
<p><strong>CHARACTERISTICS</strong><br>Planet: <strong>Mars</strong><br>Radius: <strong>R<sub>M</sub> = 3389.5 km</strong> (volumetric mean planetary radius)<br>Spacecraft: <strong>NASA/Mars Atmosphere and Volatile Evolution (MAVEN)</strong><br>Spacecraft coordinates system: <strong>Mars Solar Orbital (MSO)</strong> equivalent to <em>Sun-State </em>coordinate system:</p> <ul> <li>+<em>X<sub>MSO</sub></em> points towards the Sun from the planet’s centre,</li> <li>+<em>Z<sub>MSO</sub></em> towards Mars’ North pole and perpendicular to the orbital plane defined as the <em>X<sub>MSO</sub></em>–<em>Y<sub>MSO</sub></em> plane passing through the centre of Mars,</li> <li><em>Y<sub>MSO</sub></em> completes the orthogonal system.</li> </ul> <p>Time span: <strong>01/11/2014 to 30/04/2024</strong> (Mars Years MY32 to MY36 included, part of MY37).<br>Total number N of candidate bow shock crossings in the database: <strong>N = 20107</strong></p> <p><strong>ORIGINAL DATASETS USED</strong><br>The original MAVEN/MAG data repository on which these algorithms were applied is available on NASA's Planetary Data System (PDS) at <a href="https://doi.org/10.17189/1414178">https://doi.org/10.17189/1414178</a>. For this study, 1-Hz magnetic field data was used.</p> <p><strong>METHOD</strong><br>To construct this database from the original datasets above, the predictor and predictor-corrector algorithms used are described in:<br>Simon Wedlund, C., Volwerk, M., Beth, A., Mazelle, C., Möstl, C., Halekas, J., Gruesbeck, J. and Rojas-Castillo, D., (2022), A Fast Bow Shock Location Predictor-Estimator From 2D and 3D Analytical Models: Application to Mars and the MAVEN mission, <em>Journal of Geophysical Research</em>, <strong>127</strong>, 1-33, e2021JA029942, <a href="https://doi. org/10.1029/2021JA029942">https://doi. org/10.1029/2021JA029942</a>. </p> <p>Also available at: <a href="https://doi.org/10.1002/essoar.10507942.1">https://doi.org/10.1002/essoar.10507942.1 </a> and as arXiv e-print: <a href="https://doi.org/10.48550/arXiv.2109.04366">https://doi.org/10.48550/arXiv.2109.04366</a></p> <p>These algorithms consist of two consecutive steps: </p> <ol> <li>Predictor geometric algorithm based on J. Gruesbeck's 3D model (<a href="https://doi.org/10.1029/2018JA025366">Gruesbeck et al. 2018</a>) for prediction of Mars bow shock position</li> <li>Corrector algorithm based on magnetic field measurements (magnitude and fluctuations).</li> </ol> <p><strong>REMARK ON VERSIONS</strong><br>From Version 3 onwards, we also provide the angle between the average Interplanetary Magnetic Field (IMF) vector upstream of the shock and the shock normal, noted \(\theta_{Bn}\)(ThetaBn). Assuming a smooth shock surface and the 3D model of Gruesbeck et al. (2018, all points), this gives a first indication of the geometry of the shock, so that:</p> <ul> <li>45<sup>∘</sup><<em>θ</em><sub><em>B</em><em>n</em></sub><135<sup>∘</sup>: quasi-perpendicular shock condition</li> <li><em>θ</em><sub><em>B</em><em>n</em></sub>≤45<sup>∘</sup> and <em>θ</em><sub><em>B</em><em>n</em></sub>≥135<sup>∘</sup>: quasi-parallel shock condition</li> </ul> <p>Uncertainty on these angles is estimated to be ± 5º. </p> <p>From Version 4 onwards, we also added the solar longitude Ls (in degrees).</p> <p>For details, see Simon Wedlund et al. (2022) above, §2.3 pp. 10-12. Note that due to minor adjustments in the code, some of the ThetaBn angles calculated here for the examples of Fig. 6 in Simon Wedlund et al. (2022) may slightly differ from the values quoted in the paper.</p> <p><strong>VARIABLES DESCRIPTION</strong><br>This database contains the following ASCII variables:</p> <ul> <li>Bow shock times in MAVEN's database (1-s resolution): <em>T</em><sub>bs</sub></li> <li>Mars Solar Orbital coordinates of the shock, in units of Mars radius <em>R</em><sub><em>M</em> </sub>(<em>R<sub>M</sub></em> = 3389.5 km):<br><em>X<sub>MSO</sub></em>,<sub> </sub><em>Y<sub>MSO</sub></em>, <em>Z<sub>MSO</sub></em> and Euclidean distance \(R_{MSO} = \sqrt{X_{MSO}^2 + Y_{MSO}^2 + Z_{MSO}^2}\) (in <em>R<sub>M</sub></em>)</li> <li>Solar Zenith angle in degrees: <em>SZA</em> = \(\tan^{-1}{Y_{MSO}^2+Z_{MSO}^2 \over X_{MSO}^2}\) (in º) </li> <li>Angle between average B-field direction and shock normal assuming a smooth shock surface \(\theta_{Bn}\) (ThetaBn, in º) <ul> <li>45 < ThetaBn < 135 deg: quasi-⊥ shock</li> <li>ThetaBn ≤45 deg & ThetaBn ≥ 135 deg: quasi-|| shock</li> </ul> </li> <li>Solar longitude Ls, in degrees.</li> <li>Flag for crossing: <ul> <li>sheath \(\longrightarrow\) solar wind, flag = 0.</li> <li>solar wind \(\longrightarrow\) sheath, flag = 1.</li> </ul> </li> </ul> <p><strong>WARNING</strong><br>This database is based on an automatic statistical geometrical estimate, further refined by constraints on magnetic field. It is aimed at giving a first approximation of the shock area times in the MAVEN data. It is particularly suited to statistical studies and region identification in the MAVEN datasets. As such, this database should be used as a <em>first indicator</em> of the shock location, and <em>with</em> <em>caution</em>: it <strong>CANNOT</strong>, and <strong>WILL NOT </strong>substitute, especially in case studies, for a careful analysis of the full magnetometer and plasma suite bow shock signatures. Moreover, the algorithm is optimised for detecting the first disturbance observed in the magnetic field immediately ahead of the shock's foot (in the foreshock area), and not for the detection of other structures in the shock, such as the shock ramp. The "shock" location is therefore given here with typical uncertainties of about 0.075 R<sub>M</sub> (with R<sub>M</sub> = 3389.5 km, i.e., about 250 km in the radial direction). Finally, for multiple shock crossings, the algorithm chooses the first occurrence of the shock starting from the undisturbed solar wind.</p> <p>Current formatting optimised for MATLAB.</p> <p><strong>ACKNOWLEDGEMENTS</strong><br>C. Simon Wedlund and M. Volwerk thank the Austrian Science Fund (FWF) project P32035-N36. C. Möstl thanks the Austrian Science Fund FWF projects P31659-N27, P31521-N27. A. Beth thanks the Swedish National Space Agency (SNSA) and its support with the grant 108/18. This database was notably used to add to the Helio4Cast database which monitors solar wind parameters in the solar system (<a href="https://doi.org/10.6084/m9.figshare.6356420">https://doi.org/10.6084/m9.figshare.6356420</a>). Helio4Cast is available at <a href="http://www.helioforecast.space/icmecat">www.helioforecast.space/icmeca</a>t and <a href="http://www.helioforecast.space/sircat">www.helioforecast.space/sircat</a>. </p> <p><strong>LICENSE AND RIGHTS</strong><br>This database is shared under a Creative Commons CC-BY-4.0 license.</p> <p>Version 1 (c) Cyril Simon Wedlund @ Space Research Institute of Graz (IWF), <br> Austrian Academy of Sciences (ÖAW), 2021-09-08<br>Version 2 (c) CSW @ ÖAW/IWF, 2021-11-30 -- Addition of R_MSO and SZA<br>Version 3 (c) CSW @ ÖAW/IWF, 2022-02-09 -- Addition of ThetaBn<br>Version 4 (c) CSW @ ÖAW/IWF, 2025-03-20 -- Addition of Ls, Bx, By, Bz and Bt.</p> <p> </p> <p><br>Contact email: cyril.simon.wedlund@gmail.com</p>
Molecular geometries and energies from quantum mechanical calculations and small molecule force field evaluations.
<p>Force fields are used in a wide variety of contexts for classical molecular simulation, including studies on protein-ligand binding, membrane permeation, and thermophysical property prediction.<br> The quality of these studies relies on the quality of the force fields used to represent the systems. <br> Focusing on small molecules of fewer than 50 heavy atoms, this data compares nine force fields: GAFF, GAFF2, MMFF94, MMFF94S, OPLS3e, SMIRNOFF99Frosst, and the Open Force Field Parsley, versions 1.0, 1.1, and 1.2.<br> On a dataset comprising 22,675 molecular structures of 3,271 molecules, we analyzed force field-optimized geometries and conformer energies compared to reference quantum mechanical (QM) data.<br> <br> The data was created using scripts of the <a href="https://github.com/MobleyLab/benchmarkff/commit/fa45247aa9867f504c02eb6f62d8459a94a0a936">benchmarkff github repository</a>.</p> <p>A corresponding manuscript is submitted, a preprint is available on ChemRxiv:<br> <a href="https://doi.org/10.26434/chemrxiv.12551867.v2 ">Lim, Victoria T.; Hahn, David F.; Tresadern, Gary; Bayly, Christopher I.; Mobley, David (2020): Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields. ChemRxiv. Preprint</a></p> <p>Read below or the file README.md for further information and description of the content:</p> <pre><code class="language-markdown"># README Version: 04 Nov 2020 For Python scripts that are NOT found in these directories, please check the [BenchmarkFF Github repo](https://github.com/MobleyLab/benchmarkff/tree/master/tools). ## Procedure 1. Prep OPLS3e file for analysis: standardize format by OpenEye in case of differences and convert from kJ/mol to kcal/mol. ``` cd prep python convert_extension.py -i opls3e_minimized.sd -o opls3e.sdf ``` 2. Remove mols that couldn't parameterize by ALL FFs. ``` python get_by_tag.py -i opls3e.sdf -s "SMILES QCArchive" -list trim3.txt -o trim3_full_opls3e.sdf ``` 3. Run analysis. ``` conda activate parsley # calc ddE, RMSD, and TFD distributions python compare_ffs.py -i match.in -t 'SMILES QCArchive' --plot > metrics.out # match_minima, only in 01_analysis_all and 02_analysis_all_smaller_cutoff python match_minima.py -i match.in --plot --cutoff 1.0 --readpickle # look at specific subsets, only in 01_analysis_all python color_by_moiety.py -i match.in -p metrics.pickle -s N-N.dat azetidine.dat octahydrotetracene.dat -o scatter_tfd_3_ # look at outliers,only in 01_analysis_all and 02_analysis_all_smaller_cutoff python tailed_parameters.py -i refdata_trim_overlap_full_openff_unconstrained-1.2.0.sdf -f <offxml file> --metric 'TFD' --cutoff 0.12 --tag "TFD to trim_overlap_full_qcarchive.sdf" --tag_smiles "SMILES QCArchive" > output_tfd.dat ``` ## Brief description of contents * High level: ``` . ├── 00_prep │ ├── convert_extension.py │ ├── opls3e_minimized.sd OPLS3e minimized structures from Schrodinger Maestro │ ├── opls3e.sdf standardized through OpenEye tools │ ├── opt_openff*.sdf OpenFF minimized conformations ├── 01_analysis_all compare all ffs (qm, GAFF(2), MMFF94(S), Smirnoff, OpenFF-X.X, OPLS3e) ├── 02_analysis_all_smaller_cutoff compare all ffs (qm, GAFF(2), MMFF94(S), Smirnoff, OpenFF-X.X, OPLS3e) with a smaller cutoff of .3 for match_minima ├── 03_analysis_latest_ffs compare only the latest versions of ffs (qm, GAFF2, MMFF94S, OpenFF-1.2, OPLS3e) ├── 04_analysis_openff_only compare only OpenFF ffs (qm, Smirnoff, OpenFF-X.X) └── README.md ``` * Inside an output directory: ``` YY_analysis_* various output files of above mentioned scripts, some are listed and described below: ├── bar*.png parameter coverage bar plots ├── ddE.dat relative energies data ├── fig_density_*.png scatter plots of ddE vs (RMSD or TFD) for each force field ├── match.in input file for compare_ffs.py ├── metrics.out output file for compare_ffs.py ├── metrics.pickle pickle file for compare_ffs.py -- you can read this into compare_ffs instead of rerunning the full analysis ├── refdata_*.sdf output SDF files with stored RMSD / TFD scores with reference to QM for each structure ├── relene_*.dat relative energies of matched conformers ├── ridge_dde.png compared energies plot ├── ridge_rmsd.svg compared rmsds plot ├── ridge_tfd.svg compared tfds plot ├── fig_scatter_*.png scatter plots of ddE vs (RMSD or TFD). these are noisy; I don't use these ├── trim3_*.sdf input SDF files for compare_ffs.py listed in match.in file ├── violin*.* violin plot showing ddE distributions ``` </code></pre>
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
<p>OpenFF Industry Public Dataset optimized at the (1) B3LYP-D3BJ / DZVP; (2) OpenFF-2.0.0; (3) Gaff-2.11-AM1BCC; (3) OPLS4 + default parameters; (4) OPLS4 + custom parameters.</p> <p>For (1) the corresponding tar.gz archive contains (a) sdf files of the final, optimized geometries and (b) json files with molecular properties of the final step of the optimization.</p> <p>For (2-4) the corresponding tar.gz archive contains sdf files of the final, optimized geometries.</p> <p>Note: The optimization carried out with both OPLS4 including default and custom parameters (4) was performed using the ffld_server to include virtual sites.</p>
Alignment of geophysical fields: a differential geometry perspective
<p>This is the document for the code mentioned in "Alignment of geophysical fields: a differential geometry perspective".</p> <p> </p> <p>(To save time, steps 1,2,3,4 can be skipped since the data is already saved in the corresponding filefolder)</p> <p> </p> <p><strong>1,GENERATE ENSEMBLE MEMBERS</strong> : run getens_doublevortex_256.py</p> <p><strong>2,GENERATE THE TRUTH </strong> : run gettruth_doublevortex_256.py</p> <p> </p> <p><strong>3,BEFORE MORPHING</strong> : run exp/get_dataens.py and exp/get_dataobs.py</p> <p><strong>4,MORPH THE ENSEMBLE </strong> : run exp/get_morphed.py</p> <p> </p> <p><strong>5,BEFORE DA </strong> : run exp/get_ens_LR.py and exp/get_truth_LR.py</p> <p><strong>6,DA </strong> : run exp/EnKF_direct.py and exp/EnKF_morphed.py</p> <p><strong>7,PLOT DA RESULTS </strong> : run exp/plt_comparemean.py and exp/plt_compare_member.py</p> <p> </p> <p><strong>8,MORPH WITH PLAIN T#(10000 steps) </strong> : run exp/get_morphed_noDiffGeo.py</p> <p><strong>9,MORPH WITH PLAIN T#(6000 steps) </strong> : run exp/get_morphed_noDiffGeo2.py</p> <p> </p> <p><strong>10,PLOT MORPHED ENSEMBLE MEMBERS </strong> : run exp/ensemble_morphed/figs/plt_main.py</p> <p><strong>11,PLOT MORPHED ENSEMBLE MEMBER WITH PLAIN T# </strong>: run exp/ensemble_morphed_noDiffGEo/figs/plt_main.py and exp/ensemble_morphed_noDiffGEo2/figs/plt_main.py</p>
Data for: Above-ground dry mass and fruit geometries of 31 field muskmelon plants
<p>We collected a total of 751 fruits from 31 <em>Cucumis melo </em>L. var. <em>agrestis</em> Naud. plants, digitized the side profiles of these fruits, and applied an explicit re-expression of Preston's equation (referred to as EPE hereinafter) to fit the planar coordinates of each fruit profile. By using the estimated parameters, we calculated the volume and surface area of each fruit. The black_white.zip file saves the black and white .bmp images at 600 dpi for the 751 fruits profiles. The edge_data.zip file includes the planar coordinates of each of the 751 fruits, and the EPE_results.csv file includes the estimated parameters and goodness-of-fit of the EPE, and the fruit surface area and volume calculated by the surface area and volume formulas of the solid of revolution based on the EPE for each fruit. In addition, the EPE_results.csv file also provides the measured volumes of the 751 fruits using the graduated cylinders. The MPG.csv file includes the total leaf dry mass, total stem dry mass, and total fruit volume of 31 <em>C. melo</em> var. <em>agrestis </em>plants.</p>
Comparing full-field data from structural components with complicated geometries
<p>A new decomposition algorithm based on QR factorisation is introduced for processing and comparing irregularly shaped stress and deformation datasets found in structural analysis. The algorithm improves the comparison of two-dimensional data fields from the surface of components where data is missing from the field of view due to obstructed measurement systems or component geometry that results in areas where no data is present. The technique enables the comparison of these irregularly shaped datasets without the need for interpolation or warping of the data. This ensures comparisons are only made between the available data in each dataset and thus similarity metrics are not biased by missing data. The decomposition and comparison technique has been applied during an impact experiment, a modal analysis, and a fatigue study, with the stress and displacement data obtained from finite element analysis, digital image correlation and thermoelastic stress analysis. The results demonstrate that the technique can be used to process data from a range of sources and suggests the technique has the potential for use in a wide variety of applications.</p>
Data for Statistics on Jupiter's Current Sheet with Juno Data: Geometry, Magnetic Fields and Energetic Particles
<p>The statistical data of paper "Statistics on Jupiter’s Current Sheet with Juno Data: Geometry, Magnetic Fields and Energetic Particles"</p>
Data for: Above-ground dry mass and fruit geometries of 31 field muskmelon plants
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Comparing full-field data from structural components with complicated geometries
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