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Molecular adsorbant

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https://www.readbyqxmd.com/read/28643433/electrochemical-ters-elucidates-potential-induced-molecular-reorientation-of-adenine-au-111
#1
Natalia Martín Sabanés, Tatsuhiko Ohto, Denis Andrienko, Yuki Nagata, Katrin F Domke
Electrochemical surface activity arises from the interaction and geometric arrangement of molecules at electrified interfaces. We present a novel electrochemical tip-enhanced Raman spectroscope that can access the vibrational fingerprint of less than 100 small, non-resonant molecules adsorbed at atomically flat Au electrodes to study their adsorption geometry and chemical reactivity as a function of applied potential. Combining experimental and simulation data for showcase adenine/Au(111), we conclude that protonated physisorbed adenine adapts a tilted orientation at low potentials while it is vertically adsorbed around the potential of zero charge...
June 22, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28643281/removal-of-the-emerging-contaminant-bisphenol-a-by-an-ureasil-peo-hybrid-membrane-experimental-study-and-molecular-dynamic-simulation
#2
Lilian K de Oliveira, André L A Moura, Valdir Barbosa, Renato L T Parreira, Rodrigo S Banegas, Giovanni F Caramori, Katia J Ciuffi, Eduardo F Molina
This work reports the use of a cross-linked ureasil-PEO hybrid matrix (designated PEO800) as an efficient adsorbent to retain the emerging contaminant bisphenol A (BPA) from an aqueous medium. The in-deep experimental and theoretical results provide information about the interactions between PEO800 and BPA. The in situ UV-vis spectroscopy data and the pseudo-first order, pseudo-second order, Elovich, and Morris-Webber intraparticle diffusion models allowed us to propose a three-step mechanism for the adsorption of BPA onto PEO800...
June 22, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28641222/theoretical-evaluation-on-selective-adsorption-characteristics-of-alkali-metal-based-sorbents-for-gaseous-oxidized-mercury
#3
Hongjian Tang, Yufeng Duan, Chun Zhu, Tianyi Cai, Chunfeng Li, Liang Cai
Alkali metal-based sorbents are potential for oxidized mercury (Hg(2+)) selective adsorption but show hardly effect to elemental mercury (Hg(0)) in flue gas. Density functional theory (DFT) was employed to investigate the Hg(0) and HgCl2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg(0) was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl2 was effectively adsorbed on top-O and top-Cl sites...
June 12, 2017: Chemosphere
https://www.readbyqxmd.com/read/28641174/new-insights-into-the-oleate-flotation-response-of-feldspar-particles-of-different-sizes-anisotropic-adsorption-model
#4
Longhua Xu, Jia Tian, Houqin Wu, Wei Deng, Yaohui Yang, Wei Sun, Zhiyong Gao, Yuehua Hu
The anisotropic adsorption of sodium oleate (NaOL) on feldspar surfaces was investigated to elucidate the different flotation properties of feldspar particles of four different size ranges. Microflotation experiments showed that the feldspar flotation recovery of particles with sizes spanning different ranges decreased in the order 0-19>19-38>45-75>38-45μm. Zeta potential and FTIR measurements showed that NaOL was chemically adsorbed on the Al sites of the feldspar surface. The anisotropic surface energies and broken bond densities estimated by density functional theory calculations showed that, although feldspar mostly exposed (010) and (001) surfaces, only the (001) surfaces contained the Al sites needed for NaOL adsorption...
June 8, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28640024/molecular-adsorbent-recirculating-system-can-reduce-short-term-mortality-among-patients-with-acute-on-chronic-liver-failure-a-retrospective-analysis
#5
Hans U Gerth, Michele Pohlen, Gerold Thölking, Hermann Pavenstädt, Marcus Brand, Anna Hüsing-Kabar, Christian Wilms, Miriam Maschmeier, Iyad Kabar, Josep Torner, Marco Pavesi, Vicente Arroyo, Rafael Banares, Hartmut H J Schmidt
OBJECTIVES: Acute-on-chronic liver failure is associated with numerous consecutive organ failures and a high short-term mortality rate. Molecular adsorbent recirculating system therapy has demonstrated beneficial effects on the distinct symptoms, but the associated mortality data remain controversial. DESIGN: Retrospective analysis of acute-on-chronic liver failure patients receiving either standard medical treatment or standard medical treatment and molecular adsorbent recirculating system...
June 21, 2017: Critical Care Medicine
https://www.readbyqxmd.com/read/28636970/performance-of-titanium-salts-compared-to-conventional-fecl3-for-the-removal-of-algal-organic-matter-aom-in-synthetic-seawater-coagulation-performance-organic-fraction-removal-and-floc-characteristics
#6
L Chekli, E Corjon, S A A Tabatabai, G Naidu, B Tamburic, S H Park, H K Shon
During algal bloom periods, operation of seawater reverse osmosis (SWRO) pretreatment processes (e.g. ultrafiltration (UF)) has been hindered due to the high concentration of algal cells and algal organic matter (AOM). The present study evaluated for the first time the performance of titanium salts (i.e. titanium tetrachloride (TiCl4) and polytitanium tetrachloride (PTC)) for the removal of AOM in seawater and results were compared with the conventional FeCl3 coagulant. Previous studies already demonstrated that titanium salts not only provide a cost-effective alternative to conventional coagulants by producing a valuable by-product but also minimise the environmental impact of sludge production...
June 18, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28636320/dna-loading-and-release-using-custom-tailored-poly-l-lysine-surfaces
#7
Amin Shakiba, Sagar L Patil, Oussama Zenasni, Monika E Schmitt, Preethi H Gunaratne, T Randall Lee
This manuscript describes the generation and study of surfaces modified with custom-crafted poly(L-lysine) (PLL) coatings for use in the loading and delivery of single-stranded DNA (ssDNA). The experimental strategy utilizes bidentate dithiol adsorbates to generate stably-bound azide-terminated self-assembled monolayers (SAMs) on gold possessing an oligo(ethylene glycol) (OEG) spacer. Consequent to the molecular assembly on gold, the azide termini are covalently attached to a maleimide linker moiety via a copper-catalyzed azide-alkyne "click" reaction...
June 21, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28635258/mucin-inspired-lubrication-on-hydrophobic-surfaces
#8
Benjamin Tillmann Käsdorf, Florian Weber, Georgia Petrou, Vaibhav Srivastava, Thomas Crouzier, Oliver Lieleg
In the human body, high molecular weight glycoproteins called mucins play a key role in protecting epithelial surfaces against pathogenic attack, controlling the passage of molecules towards the tissue and enabling boundary lubrication with very low friction coefficients. However, neither the molecular mechanisms nor the chemical motifs of those biomacromolecules involved in these fundamental processes are fully understood. Thus, identifying the key features that render biomacromolecules such as mucins outstanding boundary lubricants could set the stage for creating versatile artificial superlubricants...
June 21, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28635251/molecular-adsorbates-switch-on-heterogeneous-catalysis-induction-of-reactivity-by-n-heterocyclic-carbenes
#9
Johannes B Ernst, Christian Schwermann, Gen-Ichi Yokota, Mizuki Tada, Satoshi Muratsugu, Nikos L Doltsinis, Frank Glorius
In here, we report the N-heterocyclic carbene (NHC)-induced activation of an otherwise unreactive Pd/Al2O3 catalyst. Surface analysis techniques demonstrate the NHC being coordinated to the palladium particles and affecting their electronic properties. Fur-thermore, ab initio calculations provide additional insight into the electronic effect of the coordination with the NHC injecting electron density into the metal nanocluster thus lowering the barrier for bromobenzene activation. By this NHC modification, the catalyst could be successfully applied in the Buchwald-Hartwig amination of aryl chlorides, bromides, and iodides...
June 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28632279/%C3%AE%C2%B5-polylysine-based-thermo-responsive-adsorbents-for-immunoglobulin-adsorption-desorption-under-mild-conditions
#10
Masashi Maruyama, Keisuke Shibuya
Thermo-responsive adsorbents for immunoglobulin G (IgG) employing ε-polylysine (EPL) as a polymer backbone were developed. The introduction of mercaptoethylpyridine (MEP) as an IgG-binding ligand and hydrophobization of side chains afforded thermo-responsive IgG adsorbents, whose thermo-responsive IgG desorption ratio was up to 88% (EPL/MEP derivative 3m). The changes in surface densities of active MEP groups, which are caused by thermal conformational changes of the adsorbents, play key roles for IgG desorption...
June 20, 2017: Biomaterials Science
https://www.readbyqxmd.com/read/28630901/stable-anchoring-chemistry-for-room-temperature-charge-transport-through-graphite-molecule-contacts
#11
Alexander V Rudnev, Veerabhadrarao Kaliginedi, Andrea Droghetti, Hiroaki Ozawa, Akiyoshi Kuzume, Masa-Aki Haga, Peter Broekmann, Ivan Rungger
An open challenge for single-molecule electronics is to find stable contacts at room temperature with a well-defined conductance. Common coinage metal electrodes pose fabrication and operational problems due to the high mobility of the surface atoms. We demonstrate how molecules covalently grafted onto mechanically robust graphite/graphene substrates overcome these limitations. To this aim, we explore the effect of the anchoring group chemistry on the charge transport properties of graphite-molecule contacts by means of the scanning tunneling microscopy break-junction technique and ab initio simulations...
June 2017: Science Advances
https://www.readbyqxmd.com/read/28628335/molecular-dipole-driven-electronic-structure-modifications-of-dna-rna-nucleobases-on-graphene
#12
Yuefeng Yin, Jiri Cervenka, Nikhil V Medhekar
The emergence of graphene in recent years provides exciting avenues for achieving fast, reliable DNA/RNA sensing and sequencing. Here we explore the possibility of enhancing electronic fingerprints of nucleobases adsorbed on graphene by tuning the surface coverage and modifying molecular dipoles using first-principles calculations. We demonstrate that intermolecular interactions have a strong influence on the adsorption geometry and the electronic structure of the nucleobases, resulting in tilted configurations and a considerable modification of their electronic fingerprints in graphene...
June 22, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28626135/adsorption-of-the-three-phase-emulsion-on-various-solid-surfaces
#13
Yasutaka Enomoto, Yoko Imai, Kazuo Tajima
The present study investigates the adsorption of the three-phase emulsion on various solid/water interfaces. Vesicles can be used as emulsifiers in the three-phase emulsions and act as an independent phase unlike the surfactant used in conventional emulsions; therefore, it is expected that the three-phase emulsion formed by the adhesion of vesicles to the oil/water interface will adsorb on various solid/water interfaces. The cationic three-phase emulsion was prepared to encourage emulsion adsorption on negatively charged solid substrates in water...
June 13, 2017: Journal of Oleo Science
https://www.readbyqxmd.com/read/28622467/h2o-adsorption-on-wo3-and-wo3-x-001-surfaces
#14
Elisa Albanese, Cristiana Di Valentin, Gianfranco Pacchioni
The nature of interaction of water with WO3 surface is of crucial importance for the use of this semiconductor oxide in photocatalysis. In this work, we investigate water adsorption and dissociation on both clean and O-deficient (001) WO3 surfaces by means of an accurate DFT approach. The O vacancy formation energy (computed with respect to O2) has been evaluated for all possible surface configurations and the removal of the terminal O atom along the c axis is found to be preferred, costing about half the corresponding energy in the bulk...
June 16, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28621535/effects-of-frothers-and-oil-at-saltwater-air-interfaces-for-oil-separation-molecular-dynamics-simulations-and-experimental-measurements
#15
Leebyn Chong, Yungchieh Lai, McMahan Gray, Yee Soong, Fan Shi, Yuhua Duan
Separating oil from saltwater is a process relevant to some industries and may be aided by bubble and froth generation. Simulating saltwater-air interfaces adsorbed with surfactants and oil molecules can assist in understanding froth stability to improve separation. Combining with surface tension experimental measurements, in this work we employ molecular dynamics with a united-atom force field to linear alkane oil and three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE) to investigate their synergistic behaviors for oil separation...
June 16, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28620743/understanding-the-interactions-of-human-follicle-stimulating-hormone-with-single-walled-carbon-nanotubes-by-molecular-dynamics-simulation-and-free-energy-analysis
#16
Yasaman Mahmoodi, Faramarz Mehrnejad, Khosrow Khalifeh
Interactions of carbon nanotubes (CNTs) and blood proteins are of interest for nanotoxicology and nanomedicine. It is believed that the interactions of blood proteins and glycoproteins with CNTs may have important biological effects. In spite of many experimental studies of single-walled carbon nanotubes (SWCNT) and glycoproteins with different methods, little is known about the atomistic details of their association process or of structural alterations occurring in adsorbed glycoproteins. In this study, we have applied molecular dynamics simulation to investigate the interaction of follicle stimulating hormone (hFSH) with SWCNT...
June 15, 2017: European Biophysics Journal: EBJ
https://www.readbyqxmd.com/read/28618178/a-new-route-for-de-carboxylation-of-lactones-over-zn-zsm-5-elucidation-of-structure-and-molecular-interactions
#17
Edman Shik Chi Tsang, Lin Ye, Ben Lo, Qi Song, Junlin Zheng, Dejing Kong, Claire A Murray, Chiu Tang
Here, we report a catalytic process of decarboxylating gamma-valerolactone, GVL (the biomass derived lactone as an example) over Zn/ZSM-5 to butene, followed by aromatization at high yield with co-feed water. Evaluation of catalytic performance at prolonged time shows that water molecule is essential in maintaining the decarboxylation/ aromatization activity without rapid deactivation. Synchrotron X-ray diffraction and Rietveld refinement are then used to elucidate the adsorbed structures of GVL and immobilized Zn-species with the support of EXAFS and NMR...
June 15, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28617594/formation-of-polyrotaxane-particles-via-template-assembly
#18
Blaise L Tardy, Shereen Tan, Henk H Dam, Tomoya Suma, Junling Guo, Greg G Qiao, Frank Caruso
In this study, we report a versatile method to assemble tunable poly(ethylene glycol) (PEG)-based polyrotaxane (PRX) particles and capsules. By threading α-cyclodextrins (αCDs) onto PEG chains physically adsorbed onto template particles and subsequently dissolving the templates, PRX replica particles and hollow capsules are formed. This approach overcomes issues related to CD steric hindrance, and also reduces the multiple processing steps often associated with PRX-based particle formation. By simple variation of the molecular weight and end-group functionality of the PEG, we show that the rate of particle degradation as well as the stability of the particles can be tuned...
June 15, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28616991/an-assessment-of-the-effects-of-anisotropic-interactions-among-hydrogen-molecules-and-their-isotopologues-a-diffusion-monte-carlo-investigation-of-gas-phase-and-adsorbed-clusters
#19
Massimo Mella, Emanuele Curotto
Despite the fact that the \emph{para}--hydrogen molecule ($p$--H$_2$) and its isotopomers ($o$--D$_2$ and $p$--T$_2$) are commonly modelled as spherical objects due to the large separation between rotational states, there may be situations (\emph{e.g.} adsorption in pores and on surfaces) in which such an approximation neglects important degrees of freedom (\emph{i.e.} the rotational ones) and introduces uncontrolled biases in the predicted properties. To better understand when approximating such molecules as spheres introduces shortcomings in their representation, we employed diffusion Monte Carlo to simulate small/medium--sized molecular aggregates, either isolated in space or experiencing external model potentials, to compute energetic quantities and distribution functions...
June 15, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28613298/modelling-aqueous-solubility-of-sodium-chloride-in-clays-at-thermodynamic-conditions-of-hydraulic-fracturing-by-molecular-simulations
#20
Filip Moučka, Martin Svoboda, Martin Lísal
To address the high salinity of flow-back water during hydraulic fracturing, we have studied the equilibrium partitioning of NaCl and water between the bulk phase and clay pores. In shale rocks, such a partitioning can occur between fractures with a bulk-like phase and clay pores. We use an advanced Grand Canonical Monte Carlo (GCMC) technique based on fractional exchanges of dissolved ions and water molecules. We consider a typical shale gas reservoir condition of a temperature of 365 K and pressure of 275 bar, and we represent clay pores by pyrophyllite and Na-montmorillonite slits of a width ranging from about 7 to 28 Å, covering clay pores from dry clay to clay pores with a bulk-like layer in the middle of the pore...
June 14, 2017: Physical Chemistry Chemical Physics: PCCP
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