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https://www.readbyqxmd.com/read/28222265/modeling-soluble-and-particulate-lead-release-into-drinking-water-from-full-and-partially-replaced-lead-service-lines
#1
Ahmed A Abokifa, Pratim Biswas
Partial replacement of lead service lines (LSLs) often results in the excessive long-term release of lead particulates due to the disturbance of pipe scale and galvanic corrosion. In this study, a modeling approach to simulate the release and transport of particulate and dissolved lead from full and partially replaced LSLs is developed. A mass transfer model is coupled with a stochastic residential water demand generator to investigate the effect of normal household usage (NHU) flow patterns on lead exposure...
February 21, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28222260/the-k-channel-a-multi-functional-architecture-for-dynamically-re-configurable-sample-processing-in-droplet-microfluidics
#2
Steven R Doonan, Ryan C Bailey
By rapidly creating libraries of thousands of unique, miniaturized reactors, droplet microfluidics provides a powerful method for automating high-throughput chemical analysis. In order to engineer in-droplet assays, microfluidic devices must add reagents into droplets, remove fluid from droplets, and perform other necessary operations, each typically provided by a unique, specialized geometry. Unfortunately, modifying device performance or changing operations usually requires re-engineering the device among these specialized geometries, a time-consuming and costly process when optimizing in-droplet assays...
February 21, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28221814/an-amperometric-glucose-sensor-integrated-into-an-insulin-delivery-cannula-in-vitro-and-in-vivo-evaluation
#3
W Kenneth Ward, Gabriel Heinrich, Matthew Breen, Sheila Benware, Nicole Vollum, Kristin Morris, Chad Knutsen, Joseph D Kowalski, Scott Campbell, Jerry Biehler, Mark S Vreeke, Scott M Vanderwerf, Jessica R Castle, Robert S Cargill
BACKGROUND: Labeling prohibits delivery of insulin at the site of subcutaneous continuous glucose monitoring (CGM). Integration of the sensing and insulin delivery functions into a single device would likely increase the usage of CGM in persons with type 1 diabetes. METHODS: To understand the nature of such interference, we measured glucose at the site of bolus insulin delivery in swine using a flexible electrode strip that was laminated to the outer wall of an insulin delivery cannula...
February 21, 2017: Diabetes Technology & Therapeutics
https://www.readbyqxmd.com/read/28221794/probing-chemical-bonding-and-electronic-structures-in-tho-by-anion-photoelectron-imaging-and-theoretical-calculations
#4
Yanli Li, Jinghan Zou, Xiao-Gen Xiong, Jing Su, Hua Xie, Zejie Fei, Zichao Tang, Hong-Tao Liu
Since the renewal of the research on thorium based molten salt reactor, there is growing demand and interest in enhancing the knowledge of thorium chemistry both experimentally and theoretically. Compared with uranium, few chemical studies of thorium have been reported up to the present. Here we report the vibrational resolved photoelectron imaging of thorium monoxide anion. The electron affinity of ThO is firstly reported to be 0.707 ± 0.020 eV. Vibrational frequencies of ThO molecule and its anion are determined from Franck-Condon simulation...
February 21, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28221786/chemical-trends-in-solid-alkali-pertechnetates
#5
Jamie Weaver, Chuck Z Soderquist, Nancy M Washton, Andrew S Lipton, Paul L Gassman, Wayne W Lukens, Albert A Kruger, Nathalie A Wall, John S McCloy
Insight into the solid-state chemistry of pure technetium-99 ((99)Tc) oxides is required in the development of a robust immobilization and disposal system for nuclear waste stemming from the radiopharmaceutical industry, from the production of nuclear weapons, and from spent nuclear fuel. However, because of its radiotoxicity and the subsequent requirement of special facilities and handling procedures for research, only a few studies have been completed, many of which are over 20 years old. In this study, we report the synthesis of pure alkali pertechnetates (sodium, potassium, rubidium, and cesium) and analysis of these compounds by Raman spectroscopy, X-ray absorption spectroscopy (XANES and EXAFS), solid-state nuclear magnetic resonance (static and magic angle spinning), and neutron diffraction...
February 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28221770/the-triple-salt-sr14-ta4n13-tan4-o-a-nitridotantalate-oxide-with-19-fold-rock-salt-superstructure
#6
Matthias Wörsching, Martin Daiger, Constantin Hoch
A new structure motif in nitridometalate chemistry is the tetracatena-nitridotantalate anion [Ta4N13](19-). It occurs in the crystal structure of the triple salt Sr14[Ta4N13][TaN4]O (monoclinic, space group P21/c with a = 15.062(2) Å, b = 7.2484(6) Å, c = 24.266(3) Å, and β = 97.280(10)(o)) together with ortho-tantalate and isolated oxide anions. Synthesis followed a new approach with employment of Sr surplus and reductive conditions aimed at the preparation of subvalent compounds. The new structure type was established on the basis of single-crystal X-ray diffraction data and also Rietveld refinement...
February 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28221724/novel-pieces-for-the-emerging-picture-of-sulfoximines-in-drug-discovery-synthesis-and-evaluation-of-sulfoximine-analogues-of-marketed-drugs-and-advanced-clinical-candidates
#7
Ulrich Lücking, Juan Alberto Sirvent
Sulfoximines have gained considerable recognition as an important structural motif in drug discovery of late. In particular, the clinical kinase inhibitors for the treatment of cancer, roniciclib (pan-CDK inhibitor), BAY 1143572 (PTEFb inhibitor), and AZD 6738 (ATR inhibitor), have recently drawn considerable attention. Whilst the interest in this underrepresented functional group in drug discovery is clearly on the rise, there remains an incomplete understanding of the medicinal chemistry relevant properties of sulfoximines...
February 21, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28221714/photonic-devices-out-of-equilibrium-transient-memory-signal-propagation-and-sensing
#8
Thomas Heuser, Rémi Merindol, Sebastian Loescher, Aileen Klaus, Andreas Walther
Soft photonic materials are important for sensors, displays, or energy management and have become switchable under static equilibrium conditions by integration of responsive polymer features. The next step is to equip such materials with the ability for autonomously dynamic and self-regulating behavior, which would advance their functionality and application possibilities to new levels. Here, this study shows the system integration of a nonlinear, biocatalytic pH-feedback system with a pH-responsive block copolymer photonic gel, and demonstrates autonomous transient memories, remotely controlled signal propagation, and sensing...
February 21, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28221707/dynamic-covalent-polymer-networks-from-old-chemistry-to-modern-day-innovations
#9
REVIEW
Weike Zou, Jiante Dong, Yingwu Luo, Qian Zhao, Tao Xie
Dynamic covalent polymer networks have long been recognized. With the initial focus on the unintended impact of dynamic covalent linkages on the viscoelasticity of commercial rubbers, efforts in modern times have transitioned into designing dynamic covalent polymer networks with unique adaptive properties. Whereas self-healing and thermoset reprocessing have been the primary motivations for studying dynamic covalent polymer networks, the recent discovery of the vitrimeric rheological behavior and solid-state plasticity for this type of material have opened up new opportunities in material innovations...
February 21, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28221385/ir-spectroscopic-investigations-of-chemical-and-photochemical-reactions-on-metal-oxides-bridging-the-materials-gap
#10
REVIEW
Yuemin Wang, Christof Wöll
In this review, we highlight recent progress (2008-2016) in infrared reflection absorption spectroscopy (IRRAS) studies on oxide powders achieved by using different types of metal oxide single crystals as reference systems. Precise polarization- and azimuth-dependent IRRAS data recorded for single crystal substrates has allowed for fundamental insights into the surface chemistry and photochemistry of numerous probe molecules on various surfaces exposed by three very important metal oxides (ZnO, TiO2, and CeO2)...
February 21, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/28221369/chemistry-based-molecular-signature-underlying-the-atypia-of-clozapine
#11
T Cardozo, E Shmelkov, K Felsovalyi, J Swetnam, T Butler, D Malaspina, S V Shmelkov
The central nervous system is functionally organized as a dynamic network of interacting neural circuits that underlies observable behaviors. At higher resolution, these behaviors, or phenotypes, are defined by the activity of a specific set of biomolecules within those circuits. Identification of molecules that govern psychiatric phenotypes is a major challenge. The only organic molecular entities objectively associated with psychiatric phenotypes in humans are drugs that induce psychiatric phenotypes and drugs used for treatment of specific psychiatric conditions...
February 21, 2017: Translational Psychiatry
https://www.readbyqxmd.com/read/28221359/organic-chemistry-a-radical-step-forward
#12
Wenhao Zhang, Ang Li
No abstract text is available yet for this article.
February 21, 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28221353/from-helical-to-planar-chirality-by-on-surface-chemistry
#13
Oleksandr Stetsovych, Martin Švec, Jaroslav Vacek, Jana Vacek Chocholoušová, Andrej Jančařík, Jiří Rybáček, Krzysztof Kosmider, Irena G Stará, Pavel Jelínek, Ivo Starý
The chirality of molecular structures is paramount in many phenomena, including enantioselective reactions, molecular self-assembly, biological processes and light or electron-spin polarization. Flat prochiral molecules, which are achiral in the gas phase or solution, can exhibit adsorption-induced chirality when deposited on surfaces. The whole array of such molecular adsorbates is naturally racemic as spontaneous global mirror-symmetry breaking is disfavoured. Here we demonstrate a chemical method of obtaining flat prochiral molecules adsorbed on the solid achiral surface in such a way that a specific adsorbate handedness globally dominates...
March 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28221349/surface-chemistry-single-handedness-in-flatland
#14
Karl-Heinz Ernst
No abstract text is available yet for this article.
March 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28221039/polycyclic-aromatic-hydrocarbons-via-iron-iii-catalyzed-carbonyl-olefin-metathesis
#15
Christopher C McAtee, Paul S Riehl, Corinna S Schindler
Polycyclic aromatic hydrocarbons are important structural motifs in organic chemistry, pharmaceutical chemistry, and materials science. The development of a new synthetic strategy toward these compounds is described based on the design principle of iron(III)-catalyzed carbonyl-olefin metathesis reactions. This approach is characterized by its operational simplicity, high functional group compatibility, and regioselectivity while relying on FeCl3 as an environmentally benign, earth-abundant metal catalyst. Experimental evidence for oxetanes as reactive intermediates in the catalytic carbonyl-olefin ring-closing metathesis has been obtained...
February 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28221002/computational-biology-and-chemistry-in-mti-emphasis-on-the-prediction-of-some-admet-properties
#16
REVIEW
Maria A Miteva, Bruno O Villoutreix
Our research and teaching group called MTi (Molécules Thérapeutiques in silico) has developed numerous applications available online, thanks to the RPBS platform (Ressource Parisienne en Bioinformatique Structurale), in the field of chemoinformatics, structural bioinformatics and drug design. Since its opening in 2009, over 200 articles/reviews have been reported and involve virtual screening studies, prediction of druggability, analysis of protein-protein interaction inhibitors, development of databases, data mining and knowledge discovery, as well as combined in silico-in vitro work to search for new hits and chemical probes acting on original targets in several therapeutic areas...
February 21, 2017: Molecular Informatics
https://www.readbyqxmd.com/read/28220995/development-of-hydrogels-for-regenerative-engineering
#17
REVIEW
Xiaofei Guan, Meltem Avci-Adali, Emine Alarçin, Hao Cheng, Sara Saheb Kashaf, Yuxiao Li, Aditya Chawla, Hae Lin Jang, Ali Khademhosseini
The aim of regenerative engineering is to restore complex tissues and biological systems through convergence in the fields of advanced biomaterials, stem cell science, and developmental biology. Hydrogels are one of the most attractive biomaterials for regenerative engineering, since they can be engineered into tissue mimetic 3D scaffolds to support cell growth due to their similarity to native extracellular matrix. Advanced nano- and micro-technologies have dramatically increased the ability to control properties and functionalities of hydrogel materials by facilitating biomimetic fabrication of more sophisticated compositions and architectures, thus extending our understanding of cell-matrix interactions at the nanoscale...
February 21, 2017: Biotechnology Journal
https://www.readbyqxmd.com/read/28220975/thermodynamic-stability-of-heterodimetallic-lnln-complexes-synthesis-and-dft-studies
#18
Guillem Aromi, Joan González-Fabra, Nuno A G Bandeira, Veronica Velasco, Leoní A Barrios, David Aguilà, Simon J Teat, Olivier Roubeau, Carles Bo
The solid state and solution configuration of the heterodimetallic complexes, (Hpy)[CeEr(HL)3(NO3)(py)(H2O)] (1), (Hpy)[PrSm(HL)3(NO3)(py)(H2O)] (2) and (Hpy)2[LaYb(HL)3(NO3)(H2O)](NO3) (3), where H3L is 6-(3-oxo-3-(2-hydroxyphenyl)propionyl)pyridine-2-carboxylic acid, are analysed experimentally and through DFT calculations. Complexes 2 and 3 are described here for the first time, by means of single crystal X-ray diffraction and mass spectrometry. The theoretical study is also extended to the [LaCe], [LaLu] and [CeGd] analogues...
February 21, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28220966/nhc-based-tri-organyl-zn-alkyl-cations-synthesis-structure-isomerization-for-improved-stability-and-use-in-co2-functionalization
#19
Samuel Dagorne
Tri-organyl and tri-coordinate N-heterocyclic carbene Zn-NHC alkyl cations (nNHC)2Zn-Me+ (nNHC = C2-bonded-IMes/-IDipp; 3+ and 4+) were first synthesized and structurally characterized via ionization of the corresponding neutral precursors (NHC)ZnMe2 with [Ph3C][B(C6F5)4] in the presence of 1 equiv. of free NHC. Cations 3+-5+ are the first Zn cations of the type Zn(C)(C')(C'')+ (C, C', C'' = σ-donor carbyl ligand). While cation (nIMes)2Zn-Me+ (3+) is stable, its sterically congested analogue (nIDipp)2Zn-Me+ (4+) readily undergoes a nNHC-to-aNHC isomerization in the presence of THF or IDipp to afford the more thermodynamically stable (aDipp)(nIDipp)Zn-Me+ (aIDipp = C5-bonded IDipp, 5+), reflecting the adaptable-to-sterics coordination chemistry of these cations for improved stability...
February 21, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28220920/tetradecanuclearity-in-3d-4f-chemistry-relaxation-and-magnetocaloric-effects-in-niln-species
#20
Angelos B Canaj, Dimitris A Kalofolias, Milosz Siczek, Tadeusz Lis, Robbie McNab, Giulia Lorusso, Ross Inglis, Marco Evangelisti, Constantinos J Milios
The employment of 2-amino-isobutyric acid, Haib, and 2-hydroxy-1-naphthaldehyde, Hnaphth, in Ni(II)/Ln(III) chemistry has led to the isolation and characterization of two new isostructural 3d-4f tetradecanuclear [NiLn] clusters (Ln = Gd(III), Dy(III)), with the Dy analogue displaying temperature and frequency dependent out-of-phase signals, and the Gd analogue showing interesting magnetocaloric properties.
February 21, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
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