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https://www.readbyqxmd.com/read/28715753/wettability-modification-of-wender-lignite-by-adsorption-of-dodecyl-poly-ethoxylated-surfactants-with-different-degree-of-ethoxylation-a-molecular-dynamics-simulation-study
#1
Lei Zhang, Bao Li, Yangchao Xia, Shengyu Liu
Lignite is an important and useful fossil fuel in the world and the strong hydrophilicity of it limits its applications. Surfactant adsorption on lignite is an effective way to make it hydrophobic. In this work, aiming to examine the effect of the degree of ethoxylation on the adsorption behavior of dodecyl poly ethoxylated surfactants on lignite and the wettability modification of modified lignite by surfactant adsorption, different combined systems formed by surfactants, water and a model surface of Wender lignite have been studied using molecular dynamics simulation...
June 30, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28715690/a-dft-study-on-surface-enhanced-raman-spectroscopy-of-aromatic-dithiol-derivatives-adsorbed-on-gold-nanojunctions
#2
Tingting You, Xiufeng Lang, Anping Huang, Penggang Yin
A computational study on aromatic dithiol derivatives (HS-Ar-X-Ar-SH, X=O, S, Se, NH, CH2, NN, CHCH, CC) interacting with gold cluster(s) was presented to investigate the chemical enhancement mechanism related to surface-enhanced Raman spectroscopy (SERS) for molecular junctions. Density functional theory (DFT) were performed on derivatives molecules as well as their single-end-linked (SEL) or double-end-linked (DEL) complexes for geometric, spectra, electronic and excitation properties, leading to discussions on dominant factor during SERS process...
July 12, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28715619/properties-of-water-confined-in-periodic-mesoporous-organosilicas-nanoimprinting-the-local-structure
#3
Michael Fröba, J Benedikt Mietner, Felix J Brieler, Young Joo Lee
The properties of materials confined in porous media are important in scientific and technological aspects. Topology, size and surface polarity of the pores play a critical role in the confinement effects, however, knowledge regarding the guest-pore interface structure is still lacking. Here, we show that the molecular mobility of water confined in periodic mesoporous organosilicas (PMOs) is influenced by the polarity of the organic moiety. Multidimensional solid state NMR directly probes the spatial arrangement of water inside the pores, demonstrating that water interacts either with only the silicate layer or with both silicate and organic layers depending on the alternating surface polarity...
July 17, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28714285/dynamic-cooperation-of-hydrogen-binding-and-%C3%AF-stacking-in-ssdna-adsorption-on-graphene-oxide
#4
Zhen Xu, Xiaoling Lei, Yusong Tu, Zhi-Jie Tan, Bo Song, Haiping Fang
Functional nanoscale structures consisting of a DNA molecule coupled to graphene or graphene oxide (GO) have great potential for applications in biosensors, biomedicine, nanotechnology, and materials science. Extensive studies using the most sophisticated experimental techniques and theoretical methods have still not clarified the dynamic process of single-stranded DNA (ssDNA) adsorbed on a GO surface. Based on a molecular dynamics simulation, this work shows that an ssDNA segment could be stably adsorbed on a GO surface through hydrogen bonding and a π-π stacking interaction, with preferential binding to an oxidized region rather than to an unoxidized region of the GO surface...
July 16, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28711043/exploring-the-driving-forces-behind-the-structural-assembly-of-biphenylthiolates-on-au-111
#5
Elisabeth Verwüster, Elisabeth Wruss, Egbert Zojer, Oliver T Hofmann
In this contribution, we use dispersion-corrected density functional theory to study inter- and intramolecular interactions in a prototypical self-assembled monolayer (SAM) consisting of biphenylthiolates bonded to Au(111) via thiolate groups. The goal is to identify the nature of the interactions that drive the monolayer into a specific conformation. Particular focus is laid on sampling realistic structures rather than high symmetry model configurations. This is achieved by studying conceptually different local minimum structures of the SAM that are obtained via exploring the potential energy surface from systematically varied starting geometries...
July 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28702805/the-functionalization-of-carbon-nanotubes-to-enhance-the-efficacy-of-the-anticancer-drug-paclitaxel-a-molecular-dynamics-simulation-study
#6
Hassan Hashemzadeh, Heidar Raissi
Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to their unique chemical and physical properties. Investigation of interactions between biomolecules and CNTs is an interesting and important subject in biological applications. In this study, we used molecular dynamics (MD) simulation to investigate the adsorption mechanism of the anticancer drug paclitaxel (PTX) on pristine and functionalized CNTs (f-CNT) in aqueous solutions. Our theoretical results show that PTX can be adsorbed on sidewalls of CNT in different methods...
August 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28700222/bioavailability-of-carbon-nanomaterial-adsorbed-polycyclic-aromatic-hydrocarbons-to-p-promelas-influence-of-adsorbate-molecular-size-and-configuration
#7
Erica N Linard, Onur G Apul, Tanju Karanfil, Peter van den Hurk, Stephen J Klaine
Despite carbon nanomaterials' (CNMs) potential to alter the bioavailability of adsorbed contaminants, information characterizing the relationship between adsorption behavior and bioavailability of CNM-adsorbed contaminants is still limited. To investigate the influence of CNM morphology and organic contaminant (OC) physicochemical properties on this relationship, adsorption isotherms were generated for a suite of polycyclic aromatic hydrocarbons (PAHs) on multi-walled carbon nanotubes (MWCNTs) and exfoliated graphene (GN) in conjunction with determining the bioavailability of the adsorbed PAHs to Pimphales promelas using bile analysis via fluorescence spectroscopy...
July 12, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28699013/preparation-of-microscale-zero-valent-iron-fly-ash-bentonite-composite-and-evaluation-of-its-adsorption-performance-of-crystal-violet-and-methylene-blue-dyes
#8
Yongmei Wang, Alejandro López-Valdivieso, Teng Zhang, Teza Mwamulima, Xiaolin Zhang, Shaoxian Song, Changsheng Peng
New microscale zero-valent iron adsorbent on fly ash and bentonite matrix for removal of crystal violet (CV) and methylene blue (MB) was synthesized through direct reduction of iron oxide using coke and palm kernel shell. The adsorbent was prepared as cylindrical shaped pellets to remove the CV and MB from the aqueous solution. Nitrogen adsorption-desorption isotherm and scanning electron microscopy (SEM) studies showed that the adsorbent is highly porous, and the iron particles are finely dispersed on the supporting material surfaces...
July 11, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28698640/enhancement-of-carrier-transport-characteristic-in-the-sb2se2te-topological-insulators-by-n2-adsorption
#9
Shiu-Ming Huang, Shih-Jhe Huang, Ching Hsu, Paritosh V Wadekar, You-Jhih Yan, Shih-Hsun Yu, Mitch Chou
The carrier transport characteristics of Sb2Se2Te topological insulators were investigated, after exposure to different levels of nitrogen gas. The magnetoresistance (MR) slope for the Sb2Se2Te crystal increased by approximately 100% at 10 K after 2-days of exposure. The Shubnikov-de Haas (SdH) oscillation amplitude increased by 30% while oscillation frequencies remained the same. MR slopes and the mobilities had the same dependency on temperature over a wide temperature range. All measured data conformed to a linear correlation between MR slope and mobility, supporting our hypothesis that the MR increase and the SdH oscillation enhancement might be caused by mobility enhancement induced by adsorbed N2 molecular...
July 11, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28697441/a-novel-molecularly-imprinted-electrochemical-sensor-modified-with-carbon-dots-chitosan-gold-nanoparticles-for-the-determination-of-patulin
#10
Wei Guo, Fuwei Pi, Hongxia Zhang, Jiadi Sun, Yinzhi Zhang, Xiulan Sun
In this paper, molecular imprinting technique was applied to the electrochemical sensor. We used 2-oxindole as dummy template, ρ-Aminothiophenol (ρ-ATP) as functional monomers, combined with the high sensitivity of electrochemical detection, to achieve a specific and efficient detection of patulin in fruit juice. In addition, carbon dots and chitosan were used as the modifying material to improve electron-transfer rate, expand the electroactive surface of glassy carbon electrode and enhance strength of the signal...
July 5, 2017: Biosensors & Bioelectronics
https://www.readbyqxmd.com/read/28696113/confined-pyrolysis-within-metal-organic-frameworks-to-uniform-ru3-clusters-for-efficient-oxidation-of-alcohols
#11
Shufang Ji, Chen Yuanjun, Qiang Fu, Yifeng Chen, Juncai Dong, Wenxing Chen, Zhi Li, Yu Wang, Lin Gu, Wei He, Chen Chen, Qing Peng, Yu Huang, Xiangfeng Duan, Dingsheng Wang, Claudia Draxl, Yadong Li
Here we report a novel approach to synthesize atomically dispersed uniform clusters via a cage-separated precursor-preselected pyrolysis strategy. To illustrate this strategy, well-defined Ru3(CO)12 was separated as a precursor by suitable molecular-scale cages of zeolite-imidazolate frameworks (ZIFs). Followed by a thermal treatment under confinement of cages, atomically dispersed uniform Ru3 clusters stabilized by nitrogen species (Ru3/CN) were obtained. Importantly, we found that Ru3/CN exhibits excellent catalytic activity (100% conversion),high chemoselectivity (100% for 2-aminobenzaldehyde) and significantly high turnover fre-quency (TOF) for oxidation of 2-aminobenzylalcohol...
July 11, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28696096/potassium-and-zeolitic-structure-modified-ultra-microporous-adsorbent-materials-from-a-renewable-feedstock-with-favourable-surface-chemistry-for-co2-capture
#12
Xin Liu, Yuan Sun, Jingjing Liu, Cheng-Gong Sun, Hao Liu, Qian Xue, Emily F Smith, Colin E Snape
Novel hierarchically structured microporous bio-carbons with exceptionally high capacities for CO2 capture have been synthesized from the abundant agricultural waste of rice husk (RH), using a facile methodology that effectively integrated carbonisation, activation and potassium intercalation into a one-step process. Textural characterisation demonstrates that the synthesized bio-carbons exhibit exceedingly high ultra-microporosity accounting for up to 95% of total porosity mainly as a result of the naturally occurring silicon compounds within the RH molecular framework structures...
July 11, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28693824/dispersive-solid-phase-microextraction-with-graphene-oxide-based-molecularly-imprinted-polymers-for-determining-bis-2-ethylhexyl-phthalate-in-environmental-water
#13
Lidong Cheng, Shuihong Pan, Chuyuan Ding, Jun He, Chengjun Wang
A novel graphene oxide-molecularly imprinted polymers (GO-MIPs) was prepared and applied for selective extraction and preconcentration of bis(2-ethylhexyl) phthalate (DEHP) in environmental water samples by using the dispersive solid-phase microextraction (DSPME) method. The GO-MIPs was synthesized via precipitation polymerization using GO, DEHP, methacrylic acid, and ethylene dimethacrylate as supporting materials, template molecules, functional monomer, and cross-linker, respectively. The prepared GO-MIPs were characterized by scanning electron microscope and Fourier transform infrared spectroscopy...
July 6, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28692474/molecular-adsorbent-recirculating-system-effectively-replaces-hepatic-function-in-severe-acute-liver-failure
#14
Steven I Hanish, Deborah M Stein, Joseph R Scalea, Eno-Obong Essien, Paul Thurman, William R Hutson, Stephen T Bartlett, Rolf N Barth, Thomas M Scalea
BACKGROUND DATA: Patients with severe acute liver failure (ALF) have extreme physiologic dysfunction and often die if transplantation is not immediately available. Patients may be supported with MARS (Baxter International Inc., Deerfield, IL) until transplantation or spontaneous recovery occurs. We present the largest series in the United States of MARS therapy as temporary hepatic replacement for ALF. METHODS: MARS was used to support patients with severe liver trauma (SLT), in ALF patients as a bridge to transplantation (BTT), and as definitive therapy for toxic ingestion or idiopathic liver failure (DT) in a level 1 trauma center and large transplant center...
July 7, 2017: Annals of Surgery
https://www.readbyqxmd.com/read/28692246/discovery-of-s%C3%A2-c%C3%AF-%C2%BAn-intramolecular-bonding-in-a-thiophenylcy-anoacrylate-based-dye-realizing-charge-transfer-pathways-and-dye%C3%A2-tio2-anchoring-characteristics-for-dye-sensitized-solar-cells
#15
Jacqueline Manina Cole, Martin Blood-Forsythe, Tze-Chia Lin, Philip Pattison, Yun Gong, Alvaro Vázquez-Mayagoitia, Paul G Waddell, Lei Zhang, Nagatoshi Koumura, Shogo Mori
Donor--Acceptor dyes containing thiophenyl -conjugated units and cyanoacrylate acceptor groups are among the best-performing organic chromophores used in dye-sensitized solar cell (DSC) applications. Yet, the molecular origins of their high photovoltaic output have remained unclear until now. This synchrotron-based X-ray diffraction study eluci-dates these origins for the high-performance thiophenylcy-anoacrylate-based dye, MK-2 (7.7% DSC device efficiency), and its molecular building block, MK-44. The crystal struc-tures of MK-2 and MK-44 are both determined, while a high-resolution charge-density mapping of the smaller mole-cule was also possible, enabling the nature of its bonding to be detailed...
July 10, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28691918/optical-fingerprint-of-non-covalently-functionalized-transition-metal-dichalcogenides
#16
Maja Feierabend, Ermin Malic, Andreas Knorr, Gunnar Berghäuser
Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter coupling and tightly bound excitons. Moreover, large spin orbit coupling in combination with circular dichroism allows for spin and valley selective optical excitation. As atomically thin materials, they are very sensitive to changes in the surrounding environment. This motivates a functionalization approach, where external molecules are adsorbed to the materials surface to tailor its optical properties...
July 10, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28689411/adsorption-and-diffusion-of-c1-to-c4-alkanes-in-dual-porosity-zeolites-by-molecular-simulations
#17
Eliska Rezlerova, Arnost Zukal, Jiri Cejka, Flor R Siperstein, John Kennedy Brennan, Martin Lisal
We employ grand canonical Monte Carlo and molecular dynamics simulations to systematically study adsorption and diffusion of C1 to C4 alkanes in hierarchical ZSM-5 zeolite with micro- (~1nm) and mesopores (>2nm). The zeolite is characterized by a large surface area of active sites at the microporous scale with high permeability and access to the active sites, which arises from the enhanced transport at the mesoporous scale. We model this zeolite as a microporous Na+ exchanged alumino-sillicate zeolite ZSM-5/35 (Si/Al=35) in which cylindrical mesopores with diameter of 4nm have been built by deleting atoms accordingly...
July 9, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28688705/density-functional-theory-study-of-adsorption-geometries-and-electronic-structures-of-azo-dye-based-molecules-on-anatase-tio2-surface-for-dye-sensitized-solar-cell-applications
#18
Pongthep Prajongtat, Songwut Suramitr, Somkiat Nokbin, Koichi Nakajima, Koichiro Mitsuke, Supa Hannongbua
Structural and electronic properties of eight isolated azo dyes (ArNNAr', where Ar and Ar' denote the aryl groups containing benzene and naphthalene skeletons, respectively) were investigated by density functional theory (DFT) based on the B3LYP/6-31G(d,p) and TD-B3LYP/6-311G(d,p) methods The effect of methanol solvent on the structural and electronic properties of the azo dyes was elucidated by employing a polarizable continuum model (PCM). Then, the azo dyes adsorbed onto the anatase TiO2 (101) slab surface through a carboxyl group...
June 11, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28686447/reduction-of-electrolyte-components-on-a-coated-si-anode-of-lithium-ion-batteries
#19
Jose L Gomez-Ballesteros, Perla B Balbuena
Surface modification of Si anodes in Li-ion batteries by deposition of a thin alucone coating has demonstrated an effective way to help maintain a stable anode/electrolyte interface and good battery performance. In this work, we investigate the interactions and reactivity of the film with electrolyte components using ab initio molecular dynamics simulations. Adsorption of solvent molecules (ethylene carbonate, EC) and salt (LiPF6) and reduction by two mechanisms depending on the Li content of the film (yielding open EC adsorbed on the film or C2H4 + CO3(2-)) take place near the film/electrolyte and film/anode interfaces...
July 11, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28686008/highly-efficient-co2-electrolysis-on-cathodes-with-exsolved-alkaline-earth-oxide-nanostructures
#20
Lingting Ye, Changchang Pan, Minyi Zhang, Chunsen Li, Fanglin Chen, Lizhen Gan, Kui Xie
Solid oxide CO2 electrolyser has the potential to provide storage solutions for intermittent renewable energy sources as well as reducing greenhouse gas emissions. One of the key challenges remains poor adsorption and activity towards CO2 reduction on the electrolyser cathode at typical operating conditions. Here we show a novel approach in tailoring a perovskite titanate (La,Sr)TiO3+δ cathode surface, by in situ growing SrO nano-islands from the host material through control of perovskite non-stoichiometry...
July 7, 2017: ACS Applied Materials & Interfaces
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