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Molecular adsorbant

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https://www.readbyqxmd.com/read/29775952/molecular-simulation-and-experimental-validation-of-resorcinol-adsorption-on-ordered-mesoporous-carbon-omc
#1
Zaki Uddin Ahmad, Bing Chao, Mas Iwan Konggidinata, Qiyu Lian, Mark E Zappi, Daniel Dianchen Gang
Numerous research works have been devoted in the adsorption area using experimental approaches. All these approaches are based on trial and error process and extremely time consuming. Molecular simulation technique is a new tool that can be used to design and predict the performance of an adsorbent. This research proposed a simulation technique that can greatly reduce the time in designing the adsorbent. In this study, a new Rhombic ordered mesoporous carbon (OMC) model is proposed and constructed with various pore sizes and oxygen contents using Materials Visualizer Module to optimize the structure of OMC for resorcinol adsorption...
April 27, 2018: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/29774644/storage-of-co%C3%A2-into-porous-coordination-polymer-controlled-by-molecular-rotor-dynamics
#2
Munehiro Inukai, Masanori Tamura, Satoshi Horike, Masakazu Higuchi, Susumu Kitagawa, Koichi Nakamura
Design to store gas molecules, such as CO₂, H₂, and CH₄, under low pressure is one of the most important challenges in chemistry and materials science. Herein, we describe the storage of CO₂ in the cavities of a porous coordination polymer (PCP) using molecular rotor dynamics. Owing to the narrow pore windows of PCP, CO₂ was not adsorbed at 195 K. As the temperature increased, the rotors exhibited rotational modes; such rotations dynamically expanded the size of the windows, leading to CO₂ adsorption...
May 18, 2018: Angewandte Chemie
https://www.readbyqxmd.com/read/29774568/effects-of-plasma-proteins-on-the-transport-and-surface-characteristics-of-polysulfone-polyethersulfone-and-asymmetric-cellulose-triacetate-high-flux-dialyzers
#3
Tae Ryung Kim, Mahsa Hadidi, Seyed Pouria Motevalian, Takashi Sunohara, Andrew L Zydney
Blood-membrane interactions can have a large impact on the performance of hemodialysis membranes, particularly for high flux membranes in which the membrane itself provides very low resistance to solute transport. The objective of this study was to examine the effects of exposure to serum on the solute clearance and convective sieving characteristics of high flux polysulfone (Optiflux F250NR), polyethersulfone (ELISIO-25H), and asymmetric cellulose triacetate (SOLACEA-25H) hemodialyzers using both vitamin B12 and a range of polydisperse dextrans...
May 17, 2018: Artificial Organs
https://www.readbyqxmd.com/read/29774421/a-fluorometric-aptasensor-for-methamphetamine-based-on-fluorescence-resonance-energy-transfer-using-cobalt-oxyhydroxide-nanosheets-and-carbon-dots
#4
Zeinab Saberi, Behzad Rezaei, Hossein Faroukhpour, Ali Ashghar Ensafi
Cobalt oxyhydroxide (CoOOH) nanosheets are efficient fluorescence quenchers due to their specific optical properties and high surface area. The combination of CoOOH nanosheets and carbon dots (CDs) has not been used in any aptasensor based on fluorescence quenching so far. An aptamer based fluorometric assay is introduced that is making use of fluorescent CDs conjugated to the aptamer against methamphetamine (MTA), and of CoOOH nanosheets which reduce the fluorescence of the CDs as a quencher. The results revealed that the conjugated CDs with aptamers were able to enclose the CoOOH nanosheets...
May 17, 2018: Mikrochimica Acta
https://www.readbyqxmd.com/read/29772601/hollow-mesoporous-structured-molecularly-imprinted-polymer-as-adsorbent-in-pipette-tip-solid-phase-extraction-for-the-determination-of-antiretrovirals-from-plasma-of-hiv-infected-patients
#5
Nathália Soares Simões, Hanna Leijoto de Oliveira, Ricky Cássio Santos da Silva, Leila Suleimara Teixeira, Thaís Lorenna Souza Sales, Whocely Victor de Castro, Maria José Nunes de Paiva, Cristina Sanches, Keyller Bastos Borges
In this work a hollow mesoporous structured molecularly imprinted polymer was synthetized and used as adsorbent in pipette-tip solid-phase extraction for the determination of lamivudine (3TC), zidovudine (AZT) and efavirenz (EFZ) from plasma of human immunodeficiency virus (HIV) infected patients by high-performance liquid chromatography (HPLC). All parameters that influence the recovery of the pipette tip based on hollow mesoporous molecularly imprinted polymer solid-phase extraction (PT-HM-MIP-SPE) method were systematically studied and discussed in detail...
May 17, 2018: Electrophoresis
https://www.readbyqxmd.com/read/29770773/highly-ordered-molecular-rotor-matrix-on-a-nanopatterned-template-titanyl-phthalocyanine-molecules-on-feo-pt-111
#6
Shuangzan Lu, Min Huang, Zhihui Qin, Yinghui Yu, Qinmin Guo, Gengyu Cao
Molecular rotors, motors and gears plays important roles in artificial molecular machines, in which rotor and motor matrices are much desirable for large scale bottom-up fabrication of molecular machines. Here we demonstrate the fabrication of a highly ordered molecular rotor matrix by depositing nonplanar dipolar titanyl phthalocyanine (TiOPc, C<sub>32</sub>H<sub>16</sub>N<sub>8</sub>OTi) molecules on Moiré patterned dipolar FeO/Pt(111) substrate...
May 17, 2018: Nanotechnology
https://www.readbyqxmd.com/read/29768808/adsorption-of-h%C3%A2-co-co%C3%A2-n%C3%A2-o%C3%A2-and-ch%C3%A2-on-pillared-graphene
#7
Jhih-Wei Hsiao, Chao-Chun Huang, Te-Hua Fang
A molecular dynamics simulation is carried out to study the physisorption of H2, CO, CO2, N2, O2 and CH4 in the pillared graphene structure under various environment. The excess adsorption number is calculated and found to be negative for H2 at 300 K. Further the energy condition not distance between adsorbate and adsorbent is used to define the physisorption number. We found the excess adsorption number is smaller than physisorption number at normal environment, except for the gas at the supercritical fluid...
January 1, 2018: Journal of Nanoscience and Nanotechnology
https://www.readbyqxmd.com/read/29767527/tuning-solvated-electrons-by-polar-nonpolar-oxide-heterostructure
#8
Yanan Wang, Hongli Guo, Qijing Zheng, Wissam A Saidi, Jin Zhao
Solvated electron states at oxide/aqueous interface represent the lowest energy charge transfer pathways, thereby playing an important role in photocatalysis and electronic device applications. However, their energies are usually higher than the conduction band minimum (CBM), which makes the solvated electrons difficult to utilize in charge transfer processes. Thus, it is essential to stabilize the energy of the solvated electron states. In this report, taking LaAlO3/SrTiO3 (LAO/STO) oxide heterostructure with H2O adsorbed monolayer as a prototypical system, we show using DFT and ab initio time dependent nonadiabatic molecular dynamics simulation that the energy and dynamics of solvated electrons can be tuned by the electric field in the polar-nonpolar oxide heterostructure...
May 16, 2018: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/29767339/simultaneous-decolorization-and-deproteinization-of-%C3%AE-%C3%AF-dodecanedioic-acid-fermentation-broth-by-integrated-ultrafiltration-and-adsorption-treatments
#9
Weifeng Cao, Yujue Wang, Jianquan Luo, Junxiang Yin, Yinhua Wan
α,ω-Dicarboxylic acids (DC) are versatile chemical intermediates with different chain length. For biosynthesis of DC, to obtain the highly pure product via crystallization, it is required to remove pigments and proteins in fermentation broth. However, a trade-off between decolorization/deproteinization ratio and DC recovery during the purification process was found, which impeded DC production by fermentation. When ultrafiltration (UF) was applied to treat α,ω-dodecanedioic acid (DC12 ) broth, 93.4% of DC12 recovery, 80...
May 16, 2018: Bioprocess and Biosystems Engineering
https://www.readbyqxmd.com/read/29763545/structural-stability-of-peptidic-his-containing-proton-wire-in-solution-and-in-adsorbed-state
#10
Vlastimil Dorcak, David Novak, Martin Kabelac, Ondrej Kroutil, Lucie Bednarova, Václav Veverka, Jan Vacek
Molecular wires are functional molecules applicable in the field of transfer processes in technological and biochemical applications. Besides molecular wires with the ability to transfer electrons, research is currently focused on molecular wires with high proton affinity and proton transfer ability. Recently proposed peptidic proton wires (H-wires) are one example. Their ability to mediate the transport of protons from aqueous solutions onto the surface of a Hg electrode in a catalytic hydrogen evolution reaction (CHER) was investigated by constant-current chronopotentiometric stripping (CPS)...
May 15, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29762040/orally-bioavailable-and-effective-buparvaquone-lipid-based-nanomedicines-for-visceral-leishmaniasis
#11
Lindsay A Smith, Dolores Remedios Serrano, Marion Mauger, Francisco Bolás-Fernández, Maria Auxiliadora Dea-Ayuela, Aikaterini Lalatsa
Nano-enabled lipid based drug delivery systems offer a platform to overcome challenges encountered with current failed leads in the treatment of parasitic and infectious diseases. When prepared with FDA or EMA approved excipients, they can be readily translated without the need for further toxicological studies, while they remain affordable and amenable to scale-up. Buparvaquone (BPQ), a hydroxynapthoquinone with in vitro activity in the nanomolar range, failed to clinically translate as a viable treatment for visceral leishmaniasis due to its poor oral bioavailability limited by its poor aqueous solubility (BCS Class II drug)...
May 15, 2018: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/29760337/adsorption-behavior-of-tbps-in-the-process-of-cu-electrodeposition-on-an-au-film
#12
Liang-Huei Chen, Yung-Fang Liu, Klaus Krug, Yuh-Lang Lee
The adsorption behavior of an Cu electroplating additive, 3,3 thiobis-(1-propanesulfonic acid sodium salt) (TBPS) in a process of Cu deposition onto a single crystalline Au(111) surface is studied by an in-situ Surface-Enhanced Infrared Absorption Spectroscopy (SEIRAS). The SEIRAS spectra of the TBPS adlayer on a Cu film is investigated first and compared to that on an Au film. These results are utilized to evaluate the characteristics of TBPS adlayer on the electrode surface during the Cu deposition and stripping processes...
May 15, 2018: Journal of Oleo Science
https://www.readbyqxmd.com/read/29759239/single-hole-hollow-molecularly-imprinted-polymer-embedded-carbon-dot-for-fast-detection-of-tetracycline-in-honey
#13
Huiyu Li, Li Zhao, Yuan Xu, Tianyu Zhou, Haochi Liu, Ning Huang, Jie Ding, Yi Li, Lan Ding
It is difficult to detect tetracycline (TC) in honey sample by using carbon dots (CDs) because the autofluorescence of the matrix of honey sample overlaps with the fluorescence emission spectrum of the large majority of CDs. Herein, single-hole hollow molecularly imprinted polymers embedded carbon dots (HMIP@CD) was prepared via microwave-assisted method. TC in diluted honey sample was adsorbed by the HMIP@CD within 3 min, after which the HMIP@CD absorbed with TC was separated by centrifugation from honey sample and redispersed into phosphate buffer solution...
August 1, 2018: Talanta
https://www.readbyqxmd.com/read/29757657/the-morphology-of-poly-styrene-co-butadiene-random-copolymer-thin-films-and-nanostructures-on-a-graphite-surface
#14
Jake McClements, Michael Patrick Shaver, Khellil Sefiane, Vasileios Koutsos
We studied the morphology of poly(styrene-co-butadiene) random copolymers on a graphite surface. Polymer solutions were spin coated onto graphite, at various concentrations and molecular weights. The polymer films and nanostructures were imaged using atomic force microscopy. Above the overlap concentration, thin films formed. However, total wetting did not occur, despite the polymers being well above their T_g. Instead, dewetting was observed suggesting the films were in a state of metastable equilibrium. At lower concentrations, the polymers formed networks, nanoislands, and nanoribbons...
May 14, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29757622/iron-vacancies-accommodate-uranyl-incorporation-into-hematite
#15
Martin E McBriarty, Sebastien Kerisit, Eric J Bylaska, Samuel Shaw, Katherine Morris, Eugene S Ilton
Radiotoxic uranium contamination in natural systems and nuclear waste containment can be sequestered by incorporation into naturally abundant iron (oxyhydr)oxides such as hematite (α-Fe<sub>2</sub>O<sub>3</sub>) during mineral growth. The stability and properties of the resulting uranium-doped material are impacted by the local coordination environment of incorporated uranium. While measurements of uranium coordination in hematite have been attempted using extended X-ray absorption fine structure (EXAFS) analysis, traditional shell-by-shell EXAFS fitting yields ambiguous results...
May 14, 2018: Environmental Science & Technology
https://www.readbyqxmd.com/read/29754490/on-the-adsorption-of-dna-origami-nanostructures-in-nanohole-arrays
#16
Katharina Brassat, Saminathan Ramakrishnan, Julius Bürger, Marcel Hanke, Mahnaz Doostdar, Jörg K N Lindner, Guido Grundmeier, Adrian Keller
DNA origami nanostructures are versatile substrates for the controlled arrangement of molecular capture sites with nanometer precision and thus have many promising applications in single-molecule bioanalysis. Here, we investigate the adsorption of DNA origami nanostructures in nanohole arrays which represent an important class of biosensors and may benefit from the incorporation of DNA origami-based molecular probes. Nanoholes with well-defined diameter that enable the adsorption of single DNA origami triangles are fabricated in Au films on Si wafers by nanosphere lithography...
May 13, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29753909/design-and-development-of-radioactive-xenon-gas-purification-and-analysis-system-based-on-molecular-sieves
#17
M Sabzian, M N Nasrabadi, M Haji-Hosseini
The dynamic adsorption of xenon on molecular sieve packed columns was investigated. The modified Wheeler-Jonas equation was used to describe adsorption parameters such as adsorption capacity and adsorption rate coefficient. Different experimental conditions were accomplished to study their effects and to touch appropriate adsorbing circumstances. Respectable consistency was reached between experimental and modeled values. A purification and analysis setup was developed for radioactive xenon gas determination...
May 10, 2018: Journal of Environmental Radioactivity
https://www.readbyqxmd.com/read/29751926/pipette-tip-solid-phase-extraction-using-poly-1-vinylimidazole-co-trimethylolpropane-trimethacrylate-as-a-new-molecularly-imprinted-polymer-in-the-determination-of-avermectins-and-milbemycins-in-fruit-juice-and-water-samples
#18
Roseane Andrade Teixeira, Diego Hernando Ângulo Flores, Ricky Cássio Santos da Silva, Flávia Viana Avelar Dutra, Keyller Bastos Borges
A simple HPLC method was developed for the determination of abamectin (ABA), eprinomectin (EPR), and moxidectin (MOX). Pipette-tip molecularly imprinted polymer solid-phase extraction (PT-MIP-SPE) using poly(1-vinylimidazole-co-trimethylolpropane trimethacrylate) as a selective adsorbent material was studied in detail, including the washing solvent, type and volume of eluent, pH, quantity of adsorbent material and sample volume. The performance criteria for linearity, sensitivity, precision, accuracy, recovery, robustness and stability have been assessed and were within the recommended guidelines...
October 1, 2018: Food Chemistry
https://www.readbyqxmd.com/read/29751731/adsorption-of-expanded-pyridinium-molecules-at-the-electrified-interface-and-its-effect-on-the-electron-transfer-process
#19
Stepanka Lachmanova, Grégory Dupeyre, Philippe P Lainé, Magdalena Hromadova
Adsorption properties of a series of redox active expanded pyridinium molecules 1 to 3 were studied at electrified interface by cyclic and ac voltammetry methods. It was shown that adsorbed state can sufficiently block N‒pyramidalization of the pyridinium redox center of molecule 2 leading to a change of the mechanism from one two‒electron transfer process to a stepwise transfer of two electrons. Chemically locked molecules 1 (ring fusion) and 3 (steric hindrance) do not enable N‒pyramidalization of the redox center upon electron transfer (ET) and serve as references...
May 11, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29751556/polycyclic-aromatic-hydrocarbons-adsorption-onto-graphene-a-dft-and-aimd-study
#20
Bing Li, Pengfei Ou, Yulan Wei, Xu Zhang, Jun Song
Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to increase with the number of aromatic rings in the adsorbates, and linearly correlate with the hydrophobicity of PAHs. Additionally, the analysis of the electronic properties showed that PAHs behave as mild n-dopants and introduce electrons into graphene; but do not remarkably modify the band gap of graphene, indicating that the interaction between PAHs and graphene is physisorption...
May 3, 2018: Materials
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