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Molecular adsorbant

Vinod Kumar Paidi, Louisa Savereide, David J Childers, Justin M Notestein, Charles Alexander Roberts, Johan van Lierop
Our work introduces a novel technique based on the magnetic response of Ce(3+) and molecular oxygen adsorbed on the surface of nanoceria and ceria-based catalysts that quantifies the number and type of defects, and demonstrates that this information is the missing link that finally enables predictive design of NOx catalysis in ceria-based systems. The new insights into ceria catalysis are enabled by quantifying the above for different ceria nanoparticle shapes (i.e. surface terminations) and O2 partial pressure...
August 17, 2017: ACS Applied Materials & Interfaces
Malte Zugermeier, Manuel Gruber, Martin Schmid, Benedikt P Klein, Lukas Ruppenthal, Philipp Müller, Ralf Einholz, Wolfgang Hieringer, Richard Berndt, Holger F Bettinger, J Michael Gottfried
Heptacene was generated by surface-assisted didecarbonylation of an α-diketone precursor on a Ag(111) surface. Monitoring of the surface reaction and characterization of the adsorbed heptacene was performed with scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and density functional theory (DFT) calculations. The surface-assisted formation of heptacene occurs around 460 K. Both the heptacene and the precursor molecules are oriented along the high-symmetry directions of the (111) surface and their molecular π systems face towards the substrate...
August 16, 2017: Nanoscale
Mikko J Parry, Helena Isoniemi, Anna-Maria Koivusalo, Kalle Hoppu
OBJECTIVE: Acetaminophen (APAP) or paracetamol is a commonly encountered medicine in poisonings. We studied the changes in APAP related calls to the Finnish poison information centre (FPIC), and serious intoxications, involving hepatotoxicity or death in 2001-2014. These data were compared with paracetamol sales in Finland. METHODS: This is a retrospective analysis of the FPIC database calls, national cause of death registry, registries of liver transplantations and molecular adsorbent recycling system (MARS)-treated patients from Helsinki University Hospital together with the National Institute of Health and Welfare registry of patients hospitalized...
August 16, 2017: Clinical Toxicology
Xiangying Wei, Shiheng Lyu, Ying Yu, Zonghua Wang, Hong Liu, Dongming Pan, Jianjun Chen
Air pollution is air contaminated by anthropogenic or naturally occurring substances in high concentrations for a prolonged time, resulting in adverse effects on human comfort and health as well as on ecosystems. Major air pollutants include particulate matters (PMs), ground-level ozone (O3), sulfur dioxide (SO2), nitrogen dioxides (NO2), and volatile organic compounds (VOCs). During the last three decades, air has become increasingly polluted in countries like China and India due to rapid economic growth accompanied by increased energy consumption...
2017: Frontiers in Plant Science
Nan Zhao, Chuanfang Zhao, Yizhong Lv, Weifang Zhang, Yuguo Du, Zhengping Hao, Jing Zhang
The study of simultaneous removal of heavy metals and organic contaminants has practical applications due to the coexistence of complex pollutants in the wastewater or soil. In this work, biochar was prepared to study the removal efficiencies of Cr(VI), naphthalene (NAP) and bisphenol A (BPA) in the single or mixed systems. H3PO4-treated biochar presented a much higher adsorption capacity of the pollutants than the untreated biochar and also showed a high resistance to coexisting salts. The maximum adsorption capacities for Cr(VI) and BPA were 116...
August 7, 2017: Chemosphere
Jiayong Wang, Mo Yang, Debing Deng, Shuxia Qiu
To explore the adsorption mechanism of NO, NH3, N2 on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N2 physisorption, and N2 is the least likely to adsorb on a carbon surface...
August 11, 2017: Journal of Molecular Modeling
Mattia Scardamaglia, Toma Susi, Claudia Struzzi, Rony Snyders, Giovanni Di Santo, Luca Petaccia, Carla Bittencourt
Carbon nanomaterials' reactivity towards oxygen is very poor, limiting their potential applications. However, nitrogen doping is an established way to introduce active sites that facilitate interaction with gases. This boosts the materials' reactivity for bio-/gas sensing and enhances their catalytic performance for the oxygen reduction reaction. Despite this interest, the role of differently bonded nitrogen dopants in the interaction with oxygen is obscured by experimental challenges and has so far resisted clear conclusions...
August 11, 2017: Scientific Reports
Maryam Pardakhti, Ehsan Moharreri, David Wanik, Steven L Suib, Ranjan Srivastava
Using molecular simulation for adsorbent screening is computationally expensive and thus prohibitive to material discovery. Machine learning (ML) algorithms trained on fundamental material properties can potentially provide quick and accurate methods for screening purposes. Prior efforts have focused on structural descriptors for use with ML. In this work, the use of chemical descriptors, in addition to structural descriptors, was introduced for adsorption analysis. Evaluation of structural and chemical descriptors coupled with various ML algorithms, including decision trees, Poisson regression, support vector machine and random forest, were carried out to predict methane uptake on hypothetical metal organic frameworks...
August 11, 2017: ACS Combinatorial Science
Raisi N Lenz Baldez, Paulo Piquini, Alex A Schmidt, Marcelo A Kuroda
We describe the interaction between small transition metal clusters and graphene using first principles calculations. The coupling is analyzed in terms of different features of the system: binding energy, decomposition into atomic orbitals, the presence of defects on the graphene layer, and both the band and geometrical structures. The binding strength is found to follow the d-band model, which anticipates the binding energies of clusters on graphene layers from the position of the cluster's d-band centers relative to the their highest-occupied and lowest-unoccupied molecular orbital levels...
August 10, 2017: Physical Chemistry Chemical Physics: PCCP
Xiaozhao Wang, Cai Yao, Wen-Jian Weng, Kui Cheng, Qi Wang
Effective regulating of cell-surface interactions is critical for regenerative medicines and other cell-based therapy. Herein, visible light induced cell sheets harvesting based on silicon wafers with p/n junction (Si(p/n)) is introduced. Cell sheets could fastly detach from the Si(p/n) surface after 10 min visible light illumination with maintained cell viability and functions. It's found that pre-adsorbed proteins on Si(p/n) surface like BSA and collagen-I show light induced desorption behaviors. Molecular dynamics simulation also indicates that long-range force caused by photovoltaic effect of Si(p/n) under visible light illumination plays a key role in triggering the release of pre-adsorbed protein...
August 10, 2017: ACS Applied Materials & Interfaces
Shuai Han, Kaiguang Yang, Jingdi Sun, Jianhui Liu, Lihua Zhang, Jiuyang Zhao
PURPOSE: Hemodialysis is one of the most important therapies for patients with uremia, and the dialysis membrane is the predominant factor that impacts the efficiency of dialysis. Here, we investigated protein adsorption on two different membranes to provide a basis for improving dialysis materials. METHODS: Two cases treated with the Polyflux 14L low-flux dialyzer and the Polyflux 140H high-flux dialyzers during two continuous therapies were selected. Four used dialyzers from selected patients were infused with C12Im-Cl to elute the adsorbed proteins...
August 10, 2017: Proteomics. Clinical Applications
Yuta Fukatsu, Kyojiro Morikawa, Yasuhisa Ikeda, Takehiko Tsukahara
We were able to fill 1 - 10 nm-scale silica pores with water by vapor condensation, and examined the freezing phenomena, structures, and molecular motions of the confined water in the temperature range from 293 to 188 K by (1)H-NMR spectroscopy. The results showed that almost all water molecules confined in 10 nm-scale pores were frozen and that approximately half of the water confined in 1 nm-scale pores existed in the liquid state even below the freezing point. The water adsorbed on the pore surfaces was estimated as a monolayer in 2...
2017: Analytical Sciences: the International Journal of the Japan Society for Analytical Chemistry
S S Hakim, M H M Olsson, H O Sørensen, N Bovet, J Bohr, R Feidenhans'l, S L S Stipp
The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO2 storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs. In this study, we examined the ordering behaviour of several organic compounds and the thickness of the adsorbed layers formed on calcite {10...
August 8, 2017: Scientific Reports
Robert H Temperton, Andrew J Gibson, Karsten Handrup, James N O'Shea
The adsorption and charge transfer dynamics of the organic molecule bi-isonicotinic acid (4,4-dicarboxy-2,2-bipyridine) on single crystal Ag(111) has been studied using synchrotron radiation-based photoemission, x-ray absorption, and resonant core spectroscopies. Measurements for multilayer and monolayer coverage are used to determine the nature of the molecule-surface interactions and the molecular orientation. An experimental density of states for the monolayer with respect to the underlying metal surface is obtained by combining x-ray absorption spectroscopy at the N 1s edge and valence photoemission to measure the unoccupied and occupied valence states, respectively...
August 7, 2017: Journal of Chemical Physics
Wei Liu, Yingda Jiang, Karl-Heinz Dostert, Casey P O'Brien, Wiebke Riedel, Aditya Savara, Swetlana Schauermann, Alexandre Tkatchenko
The mechanistic understanding and control over transformations of multi-unsaturated hydrocarbons on transition metal surfaces remains one of the major challenges of hydrogenation catalysis. To reveal the microscopic origins of hydrogenation chemoselectivity, we performed a comprehensive theoretical investigation on the reactivity of two α,β-unsaturated carbonyls-isophorone and acrolein-on seven (111) metal surfaces: Pd, Pt, Rh, Ir, Cu, Ag, and Au. In doing so, we uncover a general mechanism that goes beyond the celebrated frontier molecular orbital theory, rationalizing the C═C bond activation in isophorone and acrolein as a result of significant surface-induced broadening of high-energy inner molecular orbitals...
July 2017: Science Advances
Emanuele Panizon, Roberto Guerra, Erio Tosatti
The textbook thermophoretic force which acts on a body in a fluid is proportional to the local temperature gradient. The same is expected to hold for the macroscopic drift behavior of a diffusive cluster or molecule physisorbed on a solid surface. The question we explore here is whether that is still valid on a 2D membrane such as graphene at short sheet length. By means of a nonequilibrium molecular dynamics study of a test system-a gold nanocluster adsorbed on free-standing graphene clamped between two temperatures [Formula: see text] apart-we find a phoretic force which for submicron sheet lengths is parallel to, but basically independent of, the local gradient magnitude...
August 3, 2017: Proceedings of the National Academy of Sciences of the United States of America
Lanxia Cheng
Understanding the adsorption properties of DNA bases on metal surfaces is fundamental for the rational control of surface functionalization leading to the realisation of biocompatible devices for biosensing applications, such as monitoring of particular parameters within bio-organic environments and drug delivery. In this study, the effects of deposition rate and substrate temperature on the adsorption behavior of adenine on Cu(110) surfaces have been investigated using scanning tunneling microscopy (STM) and density functional theory (DFT) modeling, with a focus on the characterization of the morphology of the adsorbed layers...
December 16, 2016: Materials
Taro Shimonosono, Hikari Imada, Hikaru Maeda, Yoshihiro Hirata
The gas permeability of α-alumina, yttria-stabilized zirconia (YSZ), and silicon carbide porous ceramics toward H₂, CO₂, and H₂-CO₂ mixtures were investigated at room temperature. The permeation of H₂ and CO₂ single gases occurred above a critical pressure gradient, which was smaller for H₂ gas than for CO₂ gas. When the Knudsen number (λ/r ratio, λ: molecular mean free path, r: pore radius) of a single gas was larger than unity, Knudsen flow became the dominant gas transportation process...
November 16, 2016: Materials
Jing Mao, Xin Shi, Ya-Bo Wu, Shi-Qiang Gong
With recent developments of molecular biomimetics that combine genetic engineering and nanotechnology, peptides can be genetically engineered to bind specifically to inorganic components and execute the task of collagen matrix proteins. In this study, using biogenous tooth enamel as binding substrate, we identified a new heptapeptide (enamel high-affinity binding peptide, EHBP) from linear 7-mer peptide phage display library. Through the output/input affinity test, it was found that EHBP has the highest affinity to enamel with an output/input ratio of 14...
August 17, 2016: Materials
Wei Zhang, Xuhui She, Liping Wang, Huajun Fan, Qing Zhou, Xiaowen Huang, James Z Tang
A novel molecular imprinting polymer (MIP) was prepared by bulk polymerization using sulpiride as the template molecule, itaconic acid (ITA) as the functional monomer and ethylene glycol dimethacrylate (EGDMA) as the crosslinker. The formation of the MIP was determined as the molar ratio of sulpiride-ITA-EGDMA of 1:4:15 by single-factor experiments. The MIP showed good adsorption property with imprinting factor α of 5.36 and maximum adsorption capacity of 61.13 μmol/g, and was characterized by scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FT-IR) and surface area analysis...
April 28, 2017: Materials
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