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Dataset results
109 results for “adsorbent”
GFN2-xTB structures of iCOM adsorbed on a cluster model of water molecules derived from a periodic model of crystalline ice
<p>This dataset contains the atomic coordinates in the <a href="http://www.moldraw.unito.it/">.</a>xyz format of the GFN2-xTB optimized structures of 20 iCOMs adsorbed at the surface of a cluster of 84 water molecules mimicking the periodic model of crystalline water icy grain as described by Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11. For all considered structures we also provided a specific file in the Gaussian format with the computed harmonic frequencies. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, Gaussian 16 etc.</p> <p> </p> <p> </p>
Adsorption kinetics data sets, compiled from the literature. As used in the research article "A revised pseudo-second order kinetic model for adsorption, sensitive to changes in adsorbate and adsorbent concentrations"
<p>Data sets reporting experimental adsorption kinetics, compiled from the literature. These data sets were subjected to empirical analysis in the development of our revised pseudo-second order rate equation (the rPSO model) as discussed in the ChemRxiv pre-print "<a href="https://chemrxiv.org/articles/preprint/A_Revised_Pseudo-Second_Order_Kinetic_Model_for_Adsorption_Sensitive_to_Changes_in_Sorbate_and_Sorbent_Concentrations/12008799">A Revised Pseudo-Second Order Kinetic Model for Adsorption, Sensitive to Changes in Sorbate and Sorbent Concentrations</a>".</p>
Data from: Sorting states of environmental DNA: Effects of isolation method and water matrix on recovery of membrane-bound, dissolved, and adsorbed states of eDNA
<p>Environmental DNA (eDNA) once shed can exist in numerous states with varying behaviors including degradation rates and transport potential. In this study we consider three states of eDNA: 1) a membrane-bound state referring to DNA enveloped in a cellular or organellar membrane, 2) a dissolved state defined as the extracellular DNA molecule in the environment without any interaction with other particles, and 3) an adsorbed state defined as extracellular DNA adsorbed to a particle surface in the environment. Capturing, isolating, and analyzing a target state of eDNA provides utility for better interpretation of eDNA degradation rates and transport potential. While methods for separating different states of DNA have been developed, they remain poorly evaluated due to the lack of state-controlled experimentation. We evaluated the methods for separating states of eDNA from a single sample by spiking DNA from three different species to represent the three states of eDNA as state-specific controls. We used chicken DNA to represent the dissolved state, cultured mouse cells for the membrane-bound state, and salmon DNA adsorbed to clay particles as the adsorbed state. We performed the separation in three water matrices, two environmental and one synthetic, spiked with the three eDNA states. The membrane-bound state was the only state that was isolated with minimal contamination from non-target states. The membrane-bound state also had the highest recovery (54.11 ± 19.24 %), followed by the adsorbed state (5.08 ± 2.28 %), and the dissolved state had the lowest total recovery (2.21 ± 2.36 %). This study highlights the potential to sort the states of eDNA from a single sample and independently analyze them for more informed biodiversity assessments. However, further method development is needed to improve recovery and reduce cross-contamination.</p>
Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations
<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for orbital and ionization energies) results discussed in the paper titled "Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations" by Richard Asamoah Opoku, Céline Toubin, and André Severo Pereira Gomes.</p>
F4TCNQ and TTF on approximate supported graphene, 3D surface adsorbate search with BOSS
<p>These datasets were employed in the manuscript:</p> <p>[1] J. Järvi, M. Todorović, and P. Rinke, Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111), <em>Phys. Rev. B</em> 105, 195304 (2022). DOI: 10.1103/PhysRevB.105.195304</p> <p>The two datasets feature DFT sampling of adsorption configurations for F<sub>4</sub>TCNQ and TTF on approximate supported graphene (Gr) using the Bayesian Optimization Structure Search (BOSS) method. The 3D configurational searches were conducted for each molecule over two molecular translations (<em>x, y</em>) and an in-plane rotation (<em>gamma</em>). The search range of on-surface translation (<em>x, y</em>) is [0, 1] in fractional coordinates of the Gr unit cell. The in-plane rotation (<em>gamma</em>) is done in the range [0, 180] deg. Energy (<em>E</em><sub>ads</sub>) is the adsorption energy of F<sub>4</sub>TCNQ or TTF on the approximate supported Gr, computed with DFT. For additional details on search coordinates and DFT calculations please refer to [1].<br> <br> The 3D models of the adsorption energy surfaces were constructed with 500 energy points for each molecule, the full lists are provided in the datasets. Each calculation is denoted with an ID number (001-500). The raw data for each calculation can be found in the NOMAD repository with the corresponding ID, DOI: 10.17172/NOMAD/2022.04.07-1</p>
Water Isotherms of Adsorbent Materials Evaluated in the Hycool Project
<p>This data is a collection of water adsorption equilibria measured on a selection of water adsorbent materials.<br> They were produced by E. Piccoli (Empa) and revised by V. Brancato and A. Frazzica (CNR-ITAE) and by S. Galmarini (Empa).<br> The methods used to characterize the materials are described in [1], using a DVS Endeveour instrument from SMS. More details can be found in [2].<br> This work was performed in the framework of the project "HyCool: Industrial Cooling through Hybrid system based on Solar Heat", funded by the European Commission H2020 Programme under Grant Agreement No. 792073.</p>
Investigation of Azo-COP-2 as a photo-responsive low-energy CO2 adsorbent and porous filler in mixed matrix membranes for CO2/N2 separation
<p>Dataset supporting publication. All raw data for figures is included in the Excel file, and the full high-resolution SEM images are included in this repository.</p> <p>A preprint of the manuscript is available from <a href="https://doi.org/10.26434/chemrxiv.7593902">https://doi.org/10.26434/chemrxiv.7593902</a> </p> <p>The published paper is: Siyao Li, Nicholaus Prasetya, and Bradley P Ladewig, <em>Ind. Eng. Chem. Res.</em>, Just Accepted Manuscript<br> DOI: <a href="https://doi.org/10.1021/acs.iecr.9b00762">https://doi.org/10.1021/acs.iecr.9b00762</a></p>
Raw data for High-speed shear mixing: a versatile energy-efficient ultra-fast strategy for solvent-free amine-functionalised solid CO2 adsorbents for direct air capture
<p><strong>Specification of affiliations:</strong></p> <ul> <li>Pavol Suly - Centre of Polymer Systems</li> <li>Barbora Hanulikova - Centre of Polymer Systems</li> <li>Abdulkadir Bozarslan - Centre of Polymer Systems</li> <li>Milan Masar - Centre of Polymer Systems</li> <li>Michal Urbanek - Centre of Polymer Systems</li> <li>Eva Domincova Bergerova - Centre of Polymer Systems</li> <li>Michal Machovsky - Centre of Polymer Systems</li> <li>Ivo Kuritka - Centre of Polymer Systems</li> </ul> <p> </p> <p>Raw data for the research paper. Information on the data collection are described in the manuscript. </p>
Data for Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy
<p>Data and scripts for the preprint "Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy".</p>
Data for Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates
<p>Data and scripts for the preprint "Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates".</p>
Data from: Sorting states of environmental DNA: Effects of isolation method and water matrix on recovery of membrane-bound, dissolved, and adsorbed states of eDNA
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DATA SET FOR PUBLICATION: Structure Determination of Hen Egg-White Lysozyme Aggregates Adsorbed to Lipid/Water and Air/Water Interfaces
<p>The data set collected for the publication: "Structure Determination of Hen Egg-White Lysozyme Aggregates Adsorbed to Lipid/Water and Air/Water Interfaces" (<a href="https://doi.org/10.1021/acs.langmuir.9b03826">https://doi.org/10.1021/acs.langmuir.9b03826</a>).</p>
Tungsten Trioxide adsorbed on hexagonal boron nitride in acidic electrolyte
<p>Dynamic behaviour of ((WO)<sub>3</sub>)<sub>3 </sub>clusters on hexagonal boron nitride (h-BN) after almost complete fill-up of pores. Electrochemical Scanning Tunneling microscopy images taken with tungsten tips in 0.1M H<sub>2</sub>SO<sub>4. </sub></p>
Density of states and Crystal Orbital Hamilton Population Analysis of CO adsorbed on Co
<p>This dataset pertains to an extensive study of the electronic structure of CO adsorbed on various active site topologies on cobalt. The following cobalt active site configurations were explored:</p> <ul> <li>Co(0001) (fcc)</li> <li>Co(0001) (hcp)</li> <li>Co(11-21) 3f</li> <li>Co(11-21) B5</li> <li>Co(100)</li> <li>Co(110)</li> <li>Co55/Al2O3 (top)</li> <li>Co55/Al2O3 (interfacial site)</li> <li>Co52/Al2O3 (defect site)</li> <li>Co84/Al2O3 (nanorod)</li> <li>Co54/TiO2 (cluster)</li> <li>Co81/TiO2 (nanorod)</li> </ul> <p>For each adsorption site, a density of states and crystal orbital hamilton population analysis was performed by means of the <a href="http://www.cohp.de/">Lobster</a> program. The original electronic structure calculations are performed using <a href="https://www.vasp.at/">VASP</a>. The input and output files for all calculations as well as the Python scripts how these files were parsed are found in this repository.</p>
Characterizing Macroporous Ion Exchange Membrane Adsorbers for Natural Organic Matter (NOM) removal — Adsorption and Regeneration behavior
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Probing Heterodimer and Multi-adsorbate Hydrocarbon Adsorption Trends in the MFI Framework
<p>Ground-state geometries for all adsorbates heterodimer pairs and multiple adsorbate hydrocarbon sets as part of the Supplementary Information document for the manuscript titled 'Probing Heterodimer and Multi-adsorbate Hydrocarbon Adsorption Trends in the MFI Framework'. </p>
Donors, Acceptors and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS2 Monolayers
<p>The design of low-dimensional organic-inorganic hybrid interfaces for the next generation of optoelectronic applications requires an in-depth understanding of the microscopic mechanisms ruling the electronic interactions in these systems. In this work, we present a first-principles study based on density-functional theory inspecting the structural, energetic, and electronic properties of five molecular donors and acceptors adsorbed on freestanding hexagonal boron nitride (hBN) and molibdenum disulfide (MoS2) monolayers. All considered heterostructures are stable, due to the crucial contribution of dispersion interactions, which are maximed by the overall flat arrangement of the physisorbed molecules on both substrates. The level alignment of the hybrid systems depends on the characteristics of the constituents. On hBN, both type-I and type-II heterostructures may form, depending on the relative energies of the frontier orbitals with respect to the vacuum level. On the other hand, all MoS2-based hybrid systems exhibit a type-II level alignment, with the molecular frontier orbitals positioned across the energy gap of the semiconductor. The electronic structure of the hybrid materials is further determined by the formation of interfacial dipole moments and by the wave-function hybridization between the organic and inorganic constituents. These results provide important indications for the design of novel low-dimensional hybrid materials with suitable characteristics for optoelectronics.</p>
Input files for "Predicting the orientation of adsorbed proteins steered with electric fields using a simple electrostatic model"
<p>In files to run PyGBe (https://github.com/pygbe/pygbe), and reproduce the results from the J. Phys. Chem. B article "Predicting the orientation of adsorbed proteins steered with electric fields using a simple electrostatic model". </p>
Data set related to the manuscript "Understanding the chemical shifts of aqueous electrolyte species adsorbed in carbon nanopores"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Understanding the chemical shifts of aqueous electrolyte species adsorbed in carbon nanopores". Examples of input files for the density functional theory, lattice and molecular dynamics simulations are also provided.</p>
Data for "Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites"
<p>This record contains databases with data from density functional theory calculations used for training of a neuroevolution potential (NEP) for 2D halide perovskites. </p>
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International Brain Laboratory public data
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