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Removal of Antimonite (Sb(III)) and Antimonate (Sb(V)) from Aqueous Solution Using Carbon Nanofibers That Are Decorated with Zirconium Oxide (ZrO2)

28-Aug-2015 | Jinming Luo; Xubiao Luo; John Crittenden; Jiuhui Qu; Yaohui Bai; Yue Peng; Junhua Li, Environmental Science & Technology, 2015

Zirconium oxide (ZrO2)-carbon nanofibers (ZCN) were fabricated and batch experiments were used to determine antimonite (Sb(III)) and antimonate (Sb(V)) adsorption isotherms and kinetics. ZCN have a maximum Sb(III) and Sb(V) adsorption capacity of 70.83 and 57.17 mg/g, respectively. The adsorption ...

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Application of a BOSS—Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions

27-Aug-2015 | Jonah Z. Vilseck, Jakub Kostal, Julian Tirado‐Rives, William L. Jorgensen, Journal of Computational Chemistry, 2015

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, ...

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Solution NMR Experiment for Measurement of 15N–1H Residual Dipolar Couplings in Large Proteins and Supramolecular Complexes

27-Aug-2015 | Alexander Eletsky; Surya V.S.R.K. Pulavarti; Victor Beaumont; Paul Gollnick; Thomas Szyperski, Journal of the American Chemical Society, 2015

NMR residual dipolar couplings (RDCs) are exquisite probes of protein structure and dynamics. A new solution NMR experiment named 2D SE2 J-TROSY is presented to measure N–H RDCs for proteins and supramolecular complexes in excess of 200 kDa. This enables validation and refinement of their X-ray ...

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Motional Resistance Evaluation of the Quartz Crystal Microbalance to Study the Formation of a Passive Layer in the Interfacial Region of a Copper|Diluted Sulfuric Solution

27-Aug-2015 | Alejandro Cuenca; Jerónimo Agrisuelas; Raquel Catalán; José J. García-Jareño; Francisco Vicente, Langmuir, 2015

A hyphenated technique based on vis–NIR spectroscopy and electrochemical quartz crystal microbalance with motional resistance monitoring was employed to investigate the dissolution of copper in acid media. Changes in motional resistance, current, mass, and absorbance during copper dissolution ...

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Defect density associated with constituent particles in AA2024‐T3 and its role in corrosion

26-Aug-2015 | Alexander M. Glenn, Anthony E. Hughes, Aaron Torpy, Gert Nolze, Nick Birbilis, Surface and Interface Analysis, 2015

Electron backscatter diffraction (EBSD) and scanning electron microscopy were combined to study the effect of residual defect density on corrosion initiation in aluminium alloy AA2024‐T3. EBSD was used to determine the level of misorientation (MO), from pixel to pixel, within individual grains. ...

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A Polymer-Brush-Based Nanovalve Controlled by Nanoparticle Additives: Design Principles

21-Aug-2015 | Rob D. Coalson; Afshin Eskandari Nasrabad; David Jasnow; Anton Zilman, Journal of Physical Chemistry B, 2015

Polymer-grafted surfaces and channels are increasingly used for the design of responsive materials and sensors due to robust performance and ease of use. Various strategies for the control of the nanoscale morphologies of such materials and devices are being tested. Entropic repulsion between the ...

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The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study

20-Aug-2015 | W. M. C. Sameera; Miho Hatanaka; Taku Kitanosono; Shu̅ Kobayashi; Keiji Morokuma, Journal of the American Chemical Society, 2015

Density functional theory (DFT), combined with the artificial force-induced reaction (AFIR) method, is used to establish the mechanism of the aqueous Mukaiyama aldol reactions catalyzed by a chiral Fe(II) complex. On the bases of the calculations, we identified several thermodynamically stable ...

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An Investigation of Epoxy/Thermoplastic Blends Based on Addition of a Novel Copoly(aryl ether nitrile) Containing Phthalazinone and Biphenyl Moieties

18-Aug-2015 | Rui Liu, Jinyan Wang, Jinlong Li, Xigao Jian, Polymer International, 2015

Abstract In this article, a novel soluble copoly(aryl ether nitrile) containing phthalazinone and biphenyl moieties (PPBEN) was synthesized to improve the impact resistance of tetraglycidyl 4,4'‐diaminodiphenylmethane (TGDDM) epoxy resin cured with 4,4‐diaminodiphenylsulfone (DDS) for the ...

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Weak‐Acid Sites Catalyze the Hydrolysis of Crystalline Cellulose to Glucose in Water: Importance of Post‐Synthetic Functionalization of the Carbon Surface

14-Aug-2015 | Anh The To, Po‐Wen Chung, Alexander Katz, Angewandte Chemie International Edition, 2015

Abstract The direct hydrolysis of crystalline cellulose to glucose in water without prior pretreatment enables the transformation of biomass into fuels and chemicals. To understand which features of a solid catalyst are most important for this transformation, the nanoporous carbon material ...

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Engineering Design of Outer‐Selective Tri‐bore Hollow Fiber Membranes for Forward Osmosis and Oil‐Water Separation

14-Aug-2015 | Xue Li, Wan Lin Ang, Yingda Liu, Tai‐Shung Chung, AIChE Journal, 2015

Abstract Outer‐selective thin‐film composite (TFC) hollow fiber membranes offer advantages like less fiber blockage in the feed stream and high packing density for industrial applications. However, outer‐selective TFC hollow fiber membranes are rarely commercially available due to the lack of ...

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