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109 results for “Adsorbates”
S-chains adsorbed onto amorphous water ice models
<p>This Supporting Material contains:</p> <ul> <li>The fractional coordinates of DFT optimized adsorption complexes for crystalline and amorphous periodic ice models in <a href="https://www.moldraw.unito.it/_sgg/m1m1s43_1.htm">.mol</a> format, editable with <a href="http://www.moldraw.unito.it/">MOLDRAW</a>, using <a href="http://www.crystal.unito.it/">CRYSTAL17</a> computer code;</li> <li>The images of Raman and IR spectra computed for gas phase and adsorbed S-chains. </li> <li>The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region. </li> </ul>
Training and validation data for MOF-801(Zr) with adsorbed water molecules.
<p>We employ MACE 0.3.5 (github.com/acesuit/mace) to train an ML potential to the extended XYZ file `data.xyz`, which contains atomic geometries and potential energy and force labels. The system is MOF-801(Zr) at various water loadings. Data was generated in an active learning fashion using psiflow (github.com/molmod/psiflow).</p>
New Azo-DMOF-1 MOF as a photo-responsive low-energy CO2 adsorbent and its exceptional CO2/N2 separation performance in mixed matrix membranes
<p>Data repository for manuscript, published in <em>ACS Applied Materials & Interfaces</em>, <strong>2018</strong>, <em>10</em> (40), pp 34291–34301, <a href="https://dx.doi.org/10.1021/acsami.8b12261">http://dx.doi.org/10.1021/acsami.8b12261</a></p> <p><strong>Abstract</strong></p> <p>A new generation-2 light-responsive metal–organic framework (MOF) has been successfully synthesized using Zn as the metal source and both 2-phenyldiazenyl terephthalic acid and 1,4-diazabicyclo[2.2.2]octane (DABCO) as the ligands. It was found that Zn-azo-dabco MOF (Azo-DMOF-1) exhibited a photoresponsive CO<sub>2</sub> adsorption both in static and dynamic condition because of the presence of azobenzene functionalities from the ligand. Further application of this MOF was evaluated by incorporating it as a filler in a mixed matrix membrane for CO<sub>2</sub>/N<sub>2</sub> gas separation. Matrimid and polymer of intrinsic microporosity-1 (PIM-1) were used as the polymer matrix. It was found that Azo-DMOF-1 could enhance both the CO<sub>2</sub> permeability and selectivity of the pristine polymer. In particular, the Azo-DMOF-1–PIM-1 composite membranes have shown a promising performance that surpassed the 2008 Robeson Upper Bound.</p>
Data set related to the manuscript "Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects"
<p>Graphical files in the agr format for all the figures in the manuscript entitled "Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects". Examples of input files for the lattice simulations are also provided.</p>
Effect of Raxibacumab on Immunogenicity of Anthrax Vaccine Adsorbed
ClinicalTrials.gov study NCT02339155. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Safety and Protective Effect Study of GSK Biologicals' Human Papillomavirus (Types 16, 18) Vaccine, Adsorbed (GSK580299) in Healthy Female Subjects From the HPV-039 Study
ClinicalTrials.gov study NCT03629886. IPD Sharing: YES. Countries: 1. Publications: 1.
Efficient removal of pharmaceuticals from water using graphene nanoplatelets as adsorbent
<p class="RSCB01ARTAbstract"><span>Recently, pharmaceutical pollutants in water emerge as global concern as they give threat to human health and environment. In this study, graphene nanoplatelets (GNPs) were used to efficiently remove antibiotics sulfamethoxazole (SMX) and analgesic acetaminophen (ACM) as pharmaceutical pollutants from water by adsorption process. GNPs; C750, C300, M15, and M5 were characterized by high-resolution transmission electron microscopy, Raman spectroscopy, X-Ray diffraction and Brunauer-Emmett-Teller. The effects of several parameters; viz., solution pH, adsorbent amount, initial concentration and contact time were studied. The parameters were optimized by batch adsorption process and the maximum removal efficiency for both pharmaceuticals were 99%. The adsorption kinetics and isotherms model were employed, and the experimental data were best analysed with pseudo-second kinetic and Langmuir isotherm with maximum adsorption capacity (Qm) of 210.08 mg g<sup>-1</sup> for sulfamethoxazole and 56.21 mg g<sup>-1</sup> for acetaminophen. Regeneration study were applied using different eluents; 5% ethanol-deionized water 0.005 M NaOH and HCl. GNP C300 were able to remove most of both pollutants from environmental water samples. Molecular docking was used to simulate the adsorption mechanism of GNP C300 towards sulfamethoxazole and acetaminophen with free binding energy of -7.54 kcal mol<sup>-1</sup> and -5.29 kcal mol<sup>-1</sup> respectively which revealed adsorption occurred spontaneously.</span></p>
Particle Stiffness and Surface Topography Determine Macrophage-Mediated Removal of Surface Adsorbed Particles
<p>Cellular surface recognition and behavior are driven by a host of physical and chemical features which have been exploited to influence particle–cell interactions. Mechanical and topographical cues define the physical milieu which plays an important role in defining a range of cellular activities such as material recognition, adhesion, and migration through cytoskeletal organization and signaling. In order to elucidate the effect of local mechanical and topographical features generated by the adsorption of particles to an underlying surface on primary human monocyte‐derived macrophages (MDM), a series of poly(<em>N</em>‐isopropylacrylamide) (pNIPAM) particles with differing rigidity are self‐assembled to form a defined particle‐decorated surface. Assembly of particle‐decorated surfaces is facilitated by modification of the underlying glass to possess a positive charge through functionalization using 3‐aminopropyltriethoxysilane (APTES) or coating with poly(L‐lysine) (PLL). MDMs are noted to preferentially remove particles with higher degrees of crosslinking (stiffer) than those with lower degrees of crosslinking (softer). Alterations to the surface density of particles enabled a greater area of the particle‐decorated surface to be cleared. Uniquely, the impact of particle adsorption is evinced to have a direct impact on topographical recognition of the surface, suggesting a novel approach for controllably affecting cell‐surface recognition and response.</p>
Data from: Simultaneous removal of fluoride and arsenic in geothermal water in Tibet using modified yak dung biochar as an adsorbent
Fluoride (F) and arsenic (As) are two typical and harmful elements that are found in high concentrations in geothermal water in Tibet. In the present work, yak dung, an abundant source of biomass energy in Tibet, was made into biochars (BC1, BC2 and BC3) by pyrolysis under different conditions, and the better biochar was modified by FeCl2 (Fe-BC3). The adsorption conditions were optimized to adsorb F and As in geothermal water. The results showed that BC3 can remove 90% F- and 20% As(V), which is the best effect of the three initial biochars. Fe-BC3 could remove 94% F- and 99.45% As(V) under the same conditions as BC3, which was an adsorbent dosage 10 g/L, pH 5-6 and temperature of 25 °C. It was also demonstrated that the removal rate did not decrease at 80 °C. A quasi-second-order kinetic model best described the adsorption behavior of ions on the surface of the biochar. The maximum adsorption capacity of F- and As(V) on Fe-BC3 was 3.928 mg/g and 2.926 mg/g, respectively. The features of Fe-BC3 were characterized by X-Ray Diffraction (XRD), Fourier Transform Infrared (FTIR), Brunauer-Emmett-Teller (BET), Energy Dispersive Spectrometer (EDS), and Scanning Electron Microscopy (SEM) to understand the adsorption process.
Data from: Dynamic pore structure evolution of the ion adsorbed rare earth ore during the ion exchange process
<p><span>During the leaching process of the ion adsorbed rare earth ore, the pore structure evolution of the ore body plays a vital role in the seepage of the leaching solution. To investigate the evolution of the pore structure during the leaching process, experiments have been carried out with remodeled rare earth ore samples based on physical characteristics of in-situ ores. The seepage rate difference between deionized water leaching solution and 2% NH<sub>4</sub>Cl leaching solution during the active leaching period are analyzed. The porosity and the dynamic pore size evolution of pore structures in the ore body are discussed. Results indicate that along with ion exchange between the rare earth ore and the leaching solution, the porosity of the sample remains constant and the pore structure shows a decreasing trend in the first part and an increasing trend in the second part. Specifically, during the ion exchange process, the number of minimal pores (0~5μm), small pores (5~10μm), and medium pores (10~25μm) increases significantly and the number of medium-large pores (25~60μm), large pores (60~120μm), and mega pores (>120μm) decreases dramatically. Along with the completion of the ion exchange process, the evolution of porous structure shows an opposite trend. The mechanism study reveals that the evolution of pore structure is induced by the difference of ionic strength in the leaching solution during the ion exchange process, where the rare earth ore microparticles will be absorbed or desorbed on to the solid phase.</span></p>
Data for Influence of Coverage Dependence on the Thermophysical Properties of Adsorbates and its Impact on Microkinetic Models
<p>Data and scripts for the preprint "Influence of Coverage Dependence on the Thermophysical Properties of Adsorbates and its Impact on Microkinetic Models".</p>
Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization
<p>[1] Lincan Fang, Xiaomi Guo, Milica Todorovic, Patrick Rinke, Xi Chen. Exploring the conformers of an organic adsorbate on a metal cluster with Bayesian optimization</p> <p>This dataset shows 1000 sampling points in the configuration space of the cysteine ligand binding with the S site of Au25S18 cluster. For Au25S18 cluster, there are two inequivalent S sites (Au-S-Au-S-Au-S-Au arrow top and side). Here, the binding S site is on "arrow side", we named it "system B". The sampling method is the Bayesian Optimization Structure Search (BOSS), each sampling point consists of structure features and DFT structure energy. The structure features are five dihedral angles of cysteine ligand, d1 (Au-S-C1-C2), d2 (S-C1-C2-N), d3 (C1-C2-N-H), d4 (C1-C2-C3-O1), and d5 (C2-C3-O1-H). The energy was calculated by FHI-aims with PBE functional, tier 2 setting with many-body dispersion corrections. Due to the confined configuration space of this system, we use the energy transformation method (see in manuscript) to tackle one sampling structure that cannot be simulated by DFT or has a huge high DFT energy. For additional details on BOSS search please refer to [1].</p> <p>The stable local minimum structures from BOSS can be found in NOMAD: https://dx.doi.org/10.17172/NOMAD/2022.08.20-1</p> <p> </p>
QMC Raw Data for Superfulid Helium Adsorbed on Strained Graphene
<p>Data Summary</p> <p>Raw data of path integral Monte Carlo simulation for phase diagram analysis of atomic helium adsorbed on isotropically strained graphene.<br> For more details, please check README.md on Github repository</p> <p>lindenset.zip</p> <ul> <li>Raw data for linear density plot</li> <li> Corresponds to lindenset.ipynb</li> </ul> <p>OUTPUT_largebox.zip</p> <ul> <li>Raw data for simulations with N_ad = 144</li> <li>Corresponds to LargeBoxSim.ipynb</li> </ul> <p>OUTPUT_phase.zip</p> <ul> <li>Raw data for analysis of adsorption phases</li> <li>Corresponds to AdsorptionPhaseAnalyzer.ipynb</li> </ul> <p>OUTPUT_T1set.zip</p> <ul> <li>Raw data for analysis of PIMC phase diagram</li> <li>Corresponds to T1comm_phases.ipynb</li> </ul> <p>OUTPUT_vacuum.zip</p> <ul> <li>Raw data for analysis of vacuum phase boundary</li> <li>Corresponds to VacuumFinder.ipynb</li> </ul>
Adsorbed polymer conjugates to adaptively inhibit blood coagulation activation by medical membranes
<p>Dataset to the manuscript</p> <p><strong>'Adsorbed polymer conjugates to adaptively inhibit blood coagulation activation by medical membranes'</strong></p> <p>Tina Helmecke, Dominik Hahn, André Ruland, Mikhail V. Tsurkan, Manfred F. Maitz, Carsten Werner</p>
The Effect of C60 and Pentacene Adsorbates on the Electrical Properties of CVD Graphene on SiO2 (Dataset)
<p>Dataset of the GFETs measurements related to the publication: "The Effect of C60 and Pentacene Adsorbates on the Electrical Properties of CVD Graphene on SiO2", MDPI, Nanomaterials, 2023.</p> <p>The dataset includes:</p> <ol> <li>AFM raw data</li> <li>Raman spectroscopy raw data</li> <li>GFETs IV and gate sweep raw data</li> </ol>
An Effectiveness Study of the Sinovac's Adsorbed COVID-19 (Inactivated) Vaccine
ClinicalTrials.gov study NCT04747821. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.
CLinical Efficacy of Hemoperfusion With a Cytokine Adsorber in Norepinephrine-Resistant SEptic Shock
ClinicalTrials.gov study NCT05136183. IPD Sharing: NO. Countries: 1. Publications: 8.
Endotoxin Adsorber Hemoperfusion and Microcirculation
ClinicalTrials.gov study NCT01756755. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Clinical Trial of Efficacy and Safety of Sinovac's Adsorbed COVID-19 (Inactivated) Vaccine in Healthcare Professionals
ClinicalTrials.gov study NCT04456595. IPD Sharing: UNDECIDED. Countries: 1. Publications: 2.
Study of Tetanus and Diphtheria Toxoids Adsorbed Combined With Component Pertussis Vaccine and Inactivated Poliomyelitis
ClinicalTrials.gov study NCT02040636. IPD Sharing: Not stated. Countries: 1. Publications: 1.
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