Co-adsorption of surfactants and water at inorganic solid surfacesElectronic supplementary information (ESI) available: potential parameters. See http://www.rsc.org/suppdata/cc/b2/b204110c/

2002 ◽  
pp. 1502-1503 ◽  
Author(s):  
Timothy G. Cooper ◽  
Nora H. de Leeuw
Keyword(s):  
Co Adsorption ◽  
Supplementary Information ◽  
Potential Parameters

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

2019 ◽  
Author(s):  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Co Adsorption ◽  
Reduction Reaction ◽  
Supervised Machine Learning ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Co Reduction ◽  
Disordered Alloy

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

Adsorption of Carbon Monoxide on Pd/SiO2/Si(111) Studied by Core-Level Photoemission

1998 ◽  
Vol 63 (11) ◽  
pp. 1793-1802 ◽  
Author(s):  
Zdeněk Bastl ◽  
Tomáš Šarapatka
Keyword(s):  
Carbon Monoxide ◽  
Photoelectron Spectroscopy ◽  
Co Adsorption ◽  
Charge Balance ◽  
Adsorption Activity ◽  
Chemical States ◽  
Adsorbed Co ◽  
Pd Clusters ◽  
Almost All ◽  
P Type

X-Ray photoelectron spectroscopy (XPS) has been used to study the adsorption of carbon monoxide on Pd dispersed on oxidized Si(111) surface. A fraction of the deposited Pd diffusing at room temperature to the SiO2/Si interface increases with decreasing SiO2 thickness. For oxide layers thinner than ≈1 nm, almost all deposited Pd diffuses to SiO2/Si interface forming there Si silicide. Consequently, the amount of adsorbed CO is dependent on the thickness of the thermally grown SiO2 layer. Two different chemical states of adsorbed carbon atoms, the population of which depends on the amount of the Pd deposited, are observed in the C (1s) spectra of adsorbed CO. Adsorption activity of Pd clusters does not depend on whether n- or p-type Si is used. Comparison of the experimental Pd/CO concentration ratios with those calculated assuming several different modes of the Pd growth on SiO2/Si points to the pseudo-Stranski-Krastanow mode (flat clusters with incomplete condensation of the first layer) at 300 K. Changes in charge balance across the Pd/SiO2/Si interface caused by CO adsorption are discussed in terms of the surface photovoltage effect and work function variation.

scholarly journals ccNetViz: a WebGL-based JavaScript library for visualization of large networks

2020 ◽  
Vol 36 (16) ◽  
pp. 4527-4529
Author(s):  
Ales Saska ◽  
David Tichy ◽  
Robert Moore ◽  
Achilles Rasquinha ◽  
Caner Akdas ◽  
...  
Keyword(s):  
Systems Biology ◽  
Complex Networks ◽  
Open Source ◽  
High Speed ◽  
A Priori ◽  
Supplementary Information ◽  
Network Visualization ◽  
Supplementary Data ◽  
Web Based ◽  
Flow Of Information

Abstract Summary Visualizing a network provides a concise and practical understanding of the information it represents. Open-source web-based libraries help accelerate the creation of biologically based networks and their use. ccNetViz is an open-source, high speed and lightweight JavaScript library for visualization of large and complex networks. It implements customization and analytical features for easy network interpretation. These features include edge and node animations, which illustrate the flow of information through a network as well as node statistics. Properties can be defined a priori or dynamically imported from models and simulations. ccNetViz is thus a network visualization library particularly suited for systems biology. Availability and implementation The ccNetViz library, demos and documentation are freely available at http://helikarlab.github.io/ccNetViz/. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals MODER2: first-order Markov modeling and discovery of monomeric and dimeric binding motifs

2020 ◽  
Vol 36 (9) ◽  
pp. 2690-2696
Author(s):  
Jarkko Toivonen ◽  
Pratyush K Das ◽  
Jussi Taipale ◽  
Esko Ukkonen
Keyword(s):  
Markov Models ◽  
Expectation Maximization Algorithm ◽  
Software Tool ◽  
Specific Weight ◽  
Training Data ◽  
Supplementary Information ◽  
Markov Modeling ◽  
Binding Motifs ◽  
The Difference ◽  
Probability Matrices

Abstract Motivation Position-specific probability matrices (PPMs, also called position-specific weight matrices) have been the dominating model for transcription factor (TF)-binding motifs in DNA. There is, however, increasing recent evidence of better performance of higher order models such as Markov models of order one, also called adjacent dinucleotide matrices (ADMs). ADMs can model dependencies between adjacent nucleotides, unlike PPMs. A modeling technique and software tool that would estimate such models simultaneously both for monomers and their dimers have been missing. Results We present an ADM-based mixture model for monomeric and dimeric TF-binding motifs and an expectation maximization algorithm MODER2 for learning such models from training data and seeds. The model is a mixture that includes monomers and dimers, built from the monomers, with a description of the dimeric structure (spacing, orientation). The technique is modular, meaning that the co-operative effect of dimerization is made explicit by evaluating the difference between expected and observed models. The model is validated using HT-SELEX and generated datasets, and by comparing to some earlier PPM and ADM techniques. The ADM models explain data slightly better than PPM models for 314 tested TFs (or their DNA-binding domains) from four families (bHLH, bZIP, ETS and Homeodomain), the ADM mixture models by MODER2 being the best on average. Availability and implementation Software implementation is available from https://github.com/jttoivon/moder2. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Returning to dialysis after kidney allograft failure: the experience of the Italian Registry of Paediatric Chronic Dialysis

2021 ◽  
Author(s):  
Edoardo La Porta ◽  
Ester Conversano ◽  
Daniela Zugna ◽  
Roberta Camilla ◽  
Raffaella Labbadia ◽  
...  
Keyword(s):  
Kidney Transplantation ◽  
Chronic Dialysis ◽  
Supplementary Information ◽  
Dialysis Modality ◽  
Specific Population ◽  
Kidney Allograft ◽  
Allograft Failure ◽  
Younger Age ◽  
Complicated Course ◽  
Significant Mortality

Abstract Background The need for dialysis after kidney allograft failure (DAGF) is among the top five reasons for dialysis initiation, making this an important topic in clinical nephrology. However, data are scarce on dialysis choice after transplantation and clinical outcomes for DAGF in children. Methods Patients receiving chronic dialysis < 18 years were recorded from January 1991 to January 2019 by the Italian Registry of Pediatric Chronic Dialysis (IRPCD). We investigated factors influencing choice of dialysis modality, patient outcome in terms of mortality, switching dialysis modality, and kidney transplantation. Results Among 118 patients receiving DAGF, 41 (35%) were treated with peritoneal dialysis (PD), and 77 (65%) with haemodialysis (HD). Significant predictors for treatment with PD were younger age at dialysis start (OR 0.85 per year increase [95%CI 0.72–1.00]) and PD use before kidney transplantation (OR 8.20 [95%CI 1.82–37.01]). Patients entering DAGF in more recent eras (OR 0.87 per year increase [95%CI 0.80–0.94]) and with more than one dialysis modality before kidney transplantation (OR 0.56 for being treated with PD [0.12–2.59]) were more likely to be initiated on HD. As compared to patients on HD, those treated with PD exhibited increased but non-significant mortality risk (HR 2.15 [95%CI 0.54–8.6]; p = 0.28) and higher prevalence of dialysis-related complications during DAGF (p = 0.002) Conclusions Patients entering DAGF in more recent years are more likely to be initiated on HD. In this specific population of children, use of PD seems associated with a more complicated course. Graphical abstract A higher resolution version of the Graphical abstract is available as Supplementary information

scholarly journals How the Multiplicity of Suggested Information Affects the Behavior of a User in a Recommender System

Electronics ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 741
Author(s):  
Yuseok Ban ◽  
Kyungjae Lee
Keyword(s):  
High Precision ◽  
Recommender System ◽  
Visual Information ◽  
Experimental Results ◽  
Supplementary Information ◽  
Digital Platform ◽  
Different Types ◽  
Types Of Information

Many researchers have suggested improving the retention of a user in the digital platform using a recommender system. Recent studies show that there are many potential ways to assist users to find interesting items, other than high-precision rating predictions. In this paper, we study how the diverse types of information suggested to a user can influence their behavior. The types have been divided into visual information, evaluative information, categorial information, and narrational information. Based on our experimental results, we analyze how different types of supplementary information affect the performance of a recommender in terms of encouraging users to click more items or spend more time in the digital platform.

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