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11. Deep Potential training data for subcritical and supercritical water

Author(s):
Calegari Andrade, Marcos; Ko, Hsin-Yu; Car, Roberto
Abstract:
Data set used to train a Deep Potential (DP) model for subcritical and supercritical water. Training data contain atomic forces, potential energy, atomic coordinates and cell tensor. Energy and forces were evaluated with the density functional SCAN. Atomic configurations were extracted from DP molecular dynamics at P = 250 bar and T = 553, 623, 663, 733 and 823 K. Input files used to train the DP model are also provided.
Type:
Dataset
Issue Date:
19 August 2020

12. Distinct cytoskeletal proteins define zones of enhanced cell wall synthesis in Helicobacter pylori

Author(s):
Taylor, Jenny A.; Bratton, Benjamin P.; Sichel, Sophie R.; Blair, Kris M.; Jacobs, Holly M.; DeMeester, Kristen E.; Kuru, Erkin; Gray, Joe; Biboy, Jacob; VanNieuwenhze, Michael S.; Vollmer, Waldemar; Grimes, Catherine L.; Shaevitz, Joshua W.; Salama, Nina R.
Abstract:
Helical cell shape is necessary for efficient stomach colonization by Helicobacter pylori, but the molecular mechanisms for generating helical shape remain unclear. We show that the helical centerline pitch and radius of wild-type H. pylori cells dictate surface curvatures of considerably higher positive and negative Gaussian curvatures than those present in straight- or curved-rod bacteria. Quantitative 3D microscopy analysis of short pulses with either N-acetylmuramic acid or D-alanine metabolic probes showed that cell wall growth is enhanced at both sidewall curvature extremes. Immunofluorescence revealed MreB is most abundant at negative Gaussian curvature, while the bactofilin CcmA is most abundant at positive Gaussian curvature. Strains expressing CcmA variants with altered polymerization properties lose helical shape and associated positive Gaussian curvatures. We thus propose a model where CcmA and MreB promote PG synthesis at positive and negative Gaussian curvatures, respectively, and that this patterning is one mechanism necessary for maintaining helical shape.
Type:
Dataset and Image
Issue Date:
April 2019

13. Femtosecond X-ray Diffraction of Laser-shocked Forsterite (Mg2SiO4) to 122 GPa

Author(s):
Kim, Donghoon; Tracy, Sally J.; Smith, Raymond F.; Gleason, Arianna E.; Bolme, Cindy A.; Prakapenka, Vitali B.; Appel, Karen; Speziable, Sergio; Wicks, June K.; Berryman, Eleanor J.; Han, Sirus K.; Schoelmerich, Markus O.; Lee, Hae Ja; Nagler, Bob; Cunningham, Eric F.; Akin, Minta C.; Asimow, Paul D.; Eggert, Jon H.; Duffy, Thomas S.
Abstract:
The behavior of forsterite, Mg2SiO4, under dynamic compression is of fundamental importance for understanding its phase transformations and high-pressure behavior. Here, we have carried out an in situ X-ray diffraction study of laser-shocked poly- and single-crystal forsterite (a-, b-, and c- orientations) from 19 to 122 GPa using the Matter in Extreme Conditions end-station of the Linac Coherent Light Source. Under laser-based shock loading, forsterite does not transform to the high-pressure equilibrium assemblage of MgSiO3 bridgmanite and MgO periclase, as was suggested previously. Instead, we observe forsterite and forsterite III, a metastable polymorph of Mg2SiO4, coexisting in a mixed-phase region from 33 to 75 GPa for both polycrystalline and single-crystal samples. Densities inferred from X-ray diffraction data are consistent with earlier gas-gun shock data. At higher stress, the behavior observed is sample-dependent. Polycrystalline samples undergo amorphization above 79 GPa. For [010]- and [001]-oriented crystals, a mixture of crystalline and amorphous material is observed to 108 GPa, whereas the [100]-oriented crystal adopts an unknown crystal structure at 122 GPa. The Q values of the first two sharp diffraction peaks of amorphous Mg2SiO4 show a similar trend with compression as those observed for MgSiO3 glass in both recent static and laser-compression experiments. Upon release to ambient pressure, all samples retain or revert to forsterite with evidence for amorphous material also present in some cases. This study demonstrates the utility of femtosecond free-electron laser X-ray sources for probing the time evolution of high-pressure silicates through the nanosecond-scale events of shock compression and release.
Type:
Dataset
Issue Date:
November 2020

14. Fluorescence Reconstruction Microscopy Data: Keratinocyte (10x) Phase to Nuclei (DAPI)

Author(s):
LaChance, Julienne; Cohen, Daniel
Abstract:
The data provided in this DataSpace consists of sample training data to be used for Fluorescence Reconstruction Microscopy (FRM) testing. We provide a subset of the keratinocyte (10x magnification) dataset used in our paper, in which interested parties may find more complete information about our data collection methods. Matched pairs of phase contrast and fluorescent images are given. The nuclei were stained using Hoechst 33342 and imaged using a standard DAPI filter set.
Type:
Dataset
Issue Date:
2 March 2020

15. Fluorescence Reconstruction Microscopy Data: MDCK (20x) DIC to Nuclei (DAPI) and E-Cadherin (RFP)

Author(s):
LaChance, Julienne; Cohen, Daniel
Abstract:
The data provided in this DataSpace consists of sample training data to be used for Fluorescence Reconstruction Microscopy (FRM) testing. We provide a subset of the MDCK (20x magnification) dataset used in our paper, in which interested parties may find more complete information about our data collection methods. Matched pairs of DIC and fluorescent images are given. The cells stably expressed E-cadherin:RFP which enabled imaging of junctional fluorescence, while the nuclei were stained using Hoechst 33342 and imaged using a standard DAPI filter set.
Type:
Dataset
Issue Date:
24 February 2020

16. Fluorescence Reconstruction Microscopy: Complete Testing Dataset

Author(s):
LaChance, Julienne; Cohen, Daniel
Abstract:
We provide all the test data and corresponding predictions for our paper, “Practical Fluorescence Reconstruction Microscopy for High-Content Imaging”. Please refer to the Methods section in this paper for experimental details. For each experimental condition, we provide the input transmitted-light images (either phase contrast or DIC), the ground truth fluorescence images, and the output predicted fluorescence images which should reconstruct the ground truth fluorescence images.
Type:
Dataset
Issue Date:
April 2020

18. Methane Emissions from Natural Gas Vehicles in China

Author(s):
Pan, Da; Tao, Lei; Golston, Levi; Miller, David; Zhu, Tong; Qin, Yue; Zhang, Yan; Mauzerall, Denise
Abstract:
Natural gas vehicles (NGVs) have been promoted in China to mitigate air pollution, yet our measurements and analyses show that NGV growth in China may have significant negative impacts on climate change. We conducted real-world vehicle emission measurements in China and found high methane emissions from heavy-duty NGVs (90% higher than current emission limits). These emissions have been ignored in previous emission estimates, leading to biased results. Applying our observations to life-cycle analyses, we found that switching to NGVs from conventional vehicles in China has led to a net increase in greenhouse gas (GHG) emissions since 2000. With scenario analyses, we also show that the next decade will be critical for China to reverse the trend with the upcoming China VI standard for heavy-duty vehicles. Implementing and enforcing the China VI standard is challenging, and the method demonstrated here can provide critical information regarding the fleet-level CH4 emissions from NGVs.
Type:
Dataset
Issue Date:
2020

19. Modeling of resistive plasma response in toroidal geometry using an asymptotic matching approach

Author(s):
Z. R. Wang; A. H. Glasser; D. Brennan; Y. Q. Liu; J-K. Park
Abstract:
The method of solving linear resistive plasma response, based on the asymptotic matching approach, is developed for full toroidal tokamaks by upgrading the Resistive DCON code [A.H. Glasser, Z.R. Wang and J.-K. Park, Physics of Plasmas, \textbf{23}, 112506 (2016)]. The derived matching matrix, asymptotically matching the outer and inner regions, indicates that the applied three dimension (3-D) magnetic perturbations contribute additional small solutions at each resonant surface due to the toroidal coupling of poloidal modes. In contrast, the resonant harmonic only affects the corresponding resonant surface in the cylindrical plasma. Since the solution of ideal outer region is critical to the asymptotic matching and is challenging to be solved in the toroidal geometry due to the singular power series solution at the resonant surfaces, systematic verification of the outer region $\Delta^\prime$ matrix is made by reproducing the well known analytical $\Delta^{\prime}$ result in [H.P. Furth, P.H. Rutherford and H. Selberg, The Physics of Fluids, \textbf{16}, 1054-1063 (1073)] as well as by making a quantitative benchmark with the PEST3 code [A. Pletzer and R.L. Dewar, J. Plasma Physics, \textbf{45}, 427-451 (1991)]. Finally, the reconstructed numerical solution of resistive plasma response from the toroidal matching matrix is presented. Comparing with the ideal plasma response, the global structure of the response can be affected by the small finite island at the resonant surfaces.
Type:
Dataset
Issue Date:
October 2020

20. Shakespeare and Company Project Dataset: Lending Library Books

Author(s):
Kotin, Joshua; Koeser, Rebecca Sutton; Adair, Carl; Alagappan, Serena; Bauer, Jean; Browne, Oliver J.; Budak, Nick; Calver, Harriet; Chow, Jin; Davis, Ian; Doroudian, Gissoo; Engel, Currie; Green, Elspeth; Hicks, Benjamin; Joelson, Madeleine E.; Kelly, Carolyn; Krolewski, Sara; Li, Xinyi; Maag, Ellie; Mahoney, Cate; McCarthy, Jesse D.; Naydan, Mary; Ruehl, Isabel; Thode, Sylvie; VanSant, Camey; Wulfman, Clifford E.
Abstract:
This dataset includes information about approximately 6,000 books and other items with bibliographic data as well as summary information about when the item circulated in the Shakespeare and Company lending library and the number of times an item was borrowed or purchased.
Type:
Dataset
Issue Date:
July 2020