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https://www.readbyqxmd.com/read/28936514/on-the-elusive-nature-of-oxygen-binding-at-coordinatively-unsaturated-3d-transition-metal-centers-in-metal-organic-frameworks
#1
Mali H Rosnes, Denis Sheptyakov, Alexandra Franz, Matthias Frontzek, Pascal D C Dietzel, Peter A Georgiev
Using gas sorption measurements at ambient temperatures and in situ neutron powder diffraction methods, we have studied the interaction strengths and coordination geometries of O2 and N2 near the non-occupied coordination site (open metal site) in the isostructural MOF structures of the CPO-27-M/M-MOF-74 series (with M = Co, Ni, Mn and Cu). Our experimental observations are compared to periodic quantum chemical model calculations. Contrary to recent computational studies, our results, both experimental and theoretical, unequivocally suggest rather weak interactions between the M(ii) coordinatively unsaturated centers and the adsorbate molecules, being mainly dispersive and electrostatic in nature...
September 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28935140/d-allulose-enhances-postprandial-fat-oxidation-in-healthy-humans
#2
Tomonori Kimura, Akane Kanasaki, Noriko Hayashi, Takako Yamada, Tetsuo Iida, Yasuo Nagata, Kazuhiro Okuma
OBJECTIVE: d-Allulose, a C-3 epimer of d-fructose, has been reported to decrease body weight and adipose tissue weight in animal studies and is expected to be a potent antiobese sweetener. Our animal study suggested that one of the mechanisms of d-allulose's antiobesity function is an increase in energy expenditure. However, a few studies have thus far explored the underlying mechanism in humans. The aim of this study was to examine the effects of a single ingestion of d-allulose on postprandial energy metabolism in healthy participants...
November 2017: Nutrition
https://www.readbyqxmd.com/read/28934658/changes-in-activation-energy-and-kinetics-of-heat-activated-persulfate-oxidation-of-phenol-in-response-to-changes-in-ph-and-temperature
#3
Jie Ma, Haiyan Li, Liping Chi, Hongkun Chen, Changzhao Chen
Persulfate (peroxydisulfate, S2O8(2-)) is the newest oxidant used for the in situ chemical oxidation (ISCO) remediation of soil and groundwater. The present study investigated impacts of solution pH, temperature, and persulfate concentration on the reaction rate constant (k1), activation energy (Ea), and reaction order of the heat-activated persulfate process. Phenol was chosen as the model organic contaminant. As temperature increased from 30 °C to 70 °C, k1 exhibited a significant increase from 0.003 h(-1)∼0...
September 13, 2017: Chemosphere
https://www.readbyqxmd.com/read/28932404/crystalexplorer-model-energies-and-energy-frameworks-extension-to-metal-coordination-compounds-organic-salts-solvates-and-open-shell-systems
#4
Campbell F Mackenzie, Peter R Spackman, Dylan Jayatilaka, Mark A Spackman
The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol(-1) for pairwise energies that span a range of 3.75 MJ mol(-1). The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values...
September 1, 2017: IUCrJ
https://www.readbyqxmd.com/read/28931442/employment-status-and-temporal-patterns-of-energy-intake-nutrition-and-health-survey-in-taiwan-2005-2008
#5
Chun-An Chau, Wen-Harn Pan, Hsin-Jen Chen
OBJECTIVE: To (i) identify the major temporal patterns of energy intake among adults; (ii) examine the association between employment status and the patterns; and (iii) examine the association between dietary quality and the patterns. DESIGN: Secondary analysis based on the cross-sectional population-based nutrition survey in Taiwan, 2005-2008. Based on energy intake levels at six time intervals of a day derived from 24 h recall data, we applied cluster analysis to identify major temporal patterns of energy intake...
September 21, 2017: Public Health Nutrition
https://www.readbyqxmd.com/read/28931328/kinetic-and-thermodynamic-parameters-and-partial-characterization-of-the-crude-extract-of-tannase-produced-by-saccharomyces-cerevisiae-ccmb-520
#6
Lúzia Morgana de Melo Lopes, Larissa Hayannyelly Costa Batista, Marcos Juliano Gouveia, Tonny Cley Campos Leite, Marcelo Rodrigues Figueira de Mello, Sandra Aparecida de Assis, Amanda Reges de Sena
Tannase can be used in different industrial sectors such as in food (juices and wine) and pharmaceutical production (trimethoprim) because it catalyses the hydrolysis of hydrolysable tannins. The aim of the current study is to assess the tannase found in the crude extract of Saccharomyces cerevisiae CCMB 520, and to set its catalytic and thermodynamic properties. The enzyme was optimally active at pH 6.0 and temperature 30 °C. Tannase was activated by Na(+), Ca(2+), K(+) at 5 × 10(-3) mol/L. The half-life at 30 °C was 3465...
September 20, 2017: Natural Product Research
https://www.readbyqxmd.com/read/28930630/assessing-the-structure-and-stability-of-transmembrane-oligomeric-intermediates-of-an-%C3%AE-helical-toxin
#7
Rajat Desikan, Prabal K K Maiti, K Ganapathy Ayappa
Protein membrane interactions play an important role in our understanding of diverse phenomena ranging from membrane assisted protein aggregation to oligomerization and folding. Pore forming toxins (PFTs) form the primary vehicle for infection by several strains of bacteria. These proteins expressed in a water soluble form (monomers) bind to the target membrane (protomer) to form a transmembrane pore complex through a process of oligomerization. Based on the structure of the transmembrane domains, PFTs are broadly classified into β or α toxins...
September 20, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28929162/interactions-and-stabilisation-of-acetone-sulfur-dioxide-and-water-with-1-octyl-3-methylimidazolium-tetrafluoroborate-omim-bf4-at-low-temperatures
#8
Matthew Buckley, Karen L Syres, Robert G Jones
The interactions between three small molecules, water (H2O), sulfur dioxide (SO2) and acetone ((CH3)2CO), with the ionic liquid (IL) 1-octyl-3-methylimidazolium tetrafluoroborate, [OMIM][BF4], have been determined using line of sight temperature programmed desorption (LOSTPD) from a gold surface. Multilayers of the IL were deposited by physical vapour deposition with multilayers of the small molecular species (adsorbed from the gas phase) at 90 K. LOSTPD was then carried out with the small molecular species desorbing first from the mixed multilayer, followed at higher temperatures by desorption of the IL from the gold surface...
September 20, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28925520/rational-design-of-bifunctional-2-fold-interpenetrated-zn-ii-metal-organic-framework-for-selective-adsorption-of-co2-and-efficient-aqueous-phase-sensing-of-2-4-6-trinitrophenol
#9
C M Nagaraja, Sandeep Dhankhar, Nayuesh Sharma, Sandeep Kumar, Dhilip Kumar
A bifunctional, microporous Zn(II) metal-organic framework, [Zn2(NH2BDC)2(dpNDI)]n (MOF1) (where, NH2BDC =2-aminoterephthalic acid, dpNDI =N,N'-di(4-pyridyl)-1,4,5,8-naphthalenediimide) has been synthesized solvothermally. MOF1 shows a 2-fold interpenetrated, 3D pillar-layered framework structure composed of two types of 1D channels with dimensions of ~3.80 x 16.9 Å2 and 7.49 x 17.01 Å2 decorated with pendent -NH2 group. Owing to the presence of basic functionalized pore surface, MOF1 exhibits selective adsorption of CO2 with high value of heat of adsorption (Qst = 46...
September 19, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28925405/intermittent-energy-restriction-improves-weight-loss-efficiency-in-obese-men-the-matador-study
#10
N M Byrne, A Sainsbury, N A King, A P Hills, R E Wood
BACKGROUND/OBJECTIVES: The MATADOR (Minimising Adaptive Thermogenesis And Deactivating Obesity Rebound) study examined whether intermittent energy restriction (ER) improved weight loss efficiency compared with continuous ER and, if so, whether intermittent ER attenuated compensatory responses associated with ER. SUBJECTS/METHODS: Fifty-one men with obesity were randomised to 16 weeks of either: (1) continuous (CON), or (2) intermittent (INT) ER completed as 8 × 2-week blocks of ER alternating with 7 × 2-week blocks of energy balance (30 weeks total)...
August 17, 2017: International Journal of Obesity: Journal of the International Association for the Study of Obesity
https://www.readbyqxmd.com/read/28919263/single-cell-gene-expression-analysis-of-a-human-esc-model-of-pancreatic-endocrine-development-reveals-different-paths-to-%C3%AE-cell-differentiation
#11
Maja Borup Kjær Petersen, Ajuna Azad, Camilla Ingvorsen, Katja Hess, Mattias Hansson, Anne Grapin-Botton, Christian Honoré
The production of insulin-producing β cells from human embryonic stem cells (hESCs) in vitro represents a promising strategy for a cell-based therapy for type 1 diabetes mellitus. To explore the cellular heterogeneity and temporal progression of endocrine progenitors and their progeny, we performed single-cell qPCR on more than 500 cells across several stages of in vitro differentiation of hESCs and compared them with human islets. We reveal distinct subpopulations along the endocrine differentiation path and an early lineage bifurcation toward either polyhormonal cells or β-like cells...
September 8, 2017: Stem Cell Reports
https://www.readbyqxmd.com/read/28918787/-running-and-causes-of-running-related-injuries
#12
Camilla Kjær Cullum, Peter Hung Thanh Tran, Simon Døssing
Running is one of the most popular sports among the adult Danish population. Overuse injuries of the knee, such as runners knee, jumpers knee, patello-femoral pain syndrome and patello-femoral pre-arthrosis, are common and cause reduction of the health beneficial physical activity. Treatment should primarily focus on adjustment of training habits and physiotherapeutic guided rehabilitation. Other treatment options include changing landing pattern during running, corticosteroid injections, non-steroid anti-inflammatory drugs and ultimately surgery...
September 18, 2017: Ugeskrift for Laeger
https://www.readbyqxmd.com/read/28918522/simulations-and-experimental-investigations-of-the-competitive-adsorption-of-ch4-and-co2-on-low-rank-coal-vitrinite
#13
Song Yu, Jiang Bo, Li Jiahong
The mechanism for the competitive adsorption of CH4 and CO2 on coal vitrinite (DV-8, maximum vitrinite reflectance R o,max = 0.58%) was revealed through simulation and experimental methods. A saturated state was reached after absorbing 17 CH4 or 22 CO2 molecules per DV-8 molecule. The functional groups (FGs) on the surface of the vitrinite can be ranked in order of decreasing CH4 and CO2 adsorption ability as follows: [-CH3] > [-C=O] > [-C-O-C-] > [-COOH] and [-C-O-C-] > [-C=O] > [-CH3] > [-COOH]...
September 16, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28915744/communication-charge-transfer-dominates-over-proton-transfer-in-the-reaction-of-nitric-acid-with-gas-phase-hydrated-electrons
#14
Jozef Lengyel, Jakub Med, Petr Slavíček, Martin K Beyer
The reaction of HNO3 with hydrated electrons (H2O)n(-) (n = 35-65) in the gas phase was studied using Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry and ab initio molecular dynamics simulations. Kinetic analysis of the experimental data shows that OH(-)(H2O)m is formed primarily via a reaction of the hydrated electron with HNO3 inside the cluster, while proton transfer is not observed and NO3(-)(H2O)m is just a secondary product. The reaction enthalpy was determined using nanocalorimetry, revealing a quite exothermic charge transfer with -241 ± 69 kJ mol(-1)...
September 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28914474/determination-of-net-energy-content-of-soybean-oil-fed-to-growing-pigs-using-indirect-calorimetry
#15
Enkai Li, Zhiqian Lv, Hu Liu, Ling Liu, Yakui Li, Zhongchao Li, Fenglai Wang, Defa Li, Shuai Zhang
The objectives of this experiment were: (i) to determine the net energy (NE) of soybean oil (SBO) fed to growing pigs using indirect calorimetry (IC); and (ii) to evaluate the effects of inclusion rate of SBO on heat production, oxidative status and nutrient digestibility in growing pigs. Eighteen growing barrows were allotted to three diets based on completely randomized design with six replicate pigs (period) per diet. Diets included a corn-soybean meal basal diet and two test diets containing 5% or 10% SBO at the expense of corn and soybean meal...
September 15, 2017: Animal Science Journal, Nihon Chikusan Gakkaihō
https://www.readbyqxmd.com/read/28914306/enhanced-intermediate-temperature-co2-splitting-using-nonstoichiometric-ceria-and-ceria-zirconia
#16
Zhenlong Zhao, Mruthunjaya Uddi, Nikolai Tsvetkov, Bilge Yildiz, Ahmed F Ghoniem
CO2 splitting via thermo-chemical or reactive redox has emerged as a novel and promising carbon-neutral energy solution. Its performance depends critically on the properties of the oxygen carriers (OC). Ceria is recognized as one of the most promising OC candidates, because of its fast chemistry, high ionic diffusivity, and large oxygen storage capacity. The fundamental surface ion-incorporation pathways, along with the role of surface defects and the adsorbates remain largely unknown. This study presents a detailed kinetics study of CO2 splitting using CeO2 and Ce0...
September 15, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28911271/chitosan-modification-persimmon-tannin-bioadsorbent-for-highly-efficiency-removal-of-pb-ii-from-aqueous-environment-the-adsorption-equilibrium-kinetics-and-thermodynamics
#17
Xiaojuan Li, Zhongmin Wang, Haijun Liang, Jingliang Ning, Guiyin Li, Zhide Zhou
Lead (Pb) pollution has triggered a great threat to ecological system as well as public health due to its highly toxic and mutagenic properties. In this study, chitosan surface modified persimmon tannin (PT-CS) biomass composite as an environmental friendly bioadsorbent for highly efficient removal of Pb(II) from aqueous solutions was investigated. FT-IR, XRD, SEM, BET, XPS and Zeta potential were used to elucidate the adsorption mechanism. Combining of oxidation reaction, electrostatic interaction and chelation reaction, PT-CS exhibited fine adsorption performance to Pb(II)...
September 15, 2017: Environmental Technology
https://www.readbyqxmd.com/read/28910146/management-of-ards-and-refractory-hypoxemia-a-multicenter-observational-study
#18
Erick H Duan, Neill Kj Adhikari, Frederick D'Aragon, Deborah J Cook, Sangeeta Mehta, Waleed Alhazzani, Ewan Goligher, Emmanuel Charbonney, Yaseen M Arabi, Tim Karachi, Alexis F Turgeon, Lori Hand, Qi Zhou, Peggy Austin, Jan Friedrich, Francois Lamontagne, François Lauzier, Rakesh Patel, John Muscedere, Richard Hall, Pierre Aslanian, Thomas Piraino, Martin Albert, Sean M Bagshaw, Mike Jacka, Gordon Wood, William Henderson, Delbert Dorscheid, Niall D Ferguson, Maureen O Meade
RATIONALE: Clinicians' current practice patterns in the management of acute respiratory distress syndrome (ARDS) and refractory hypoxemia are not well described. OBJECTIVES: To describe mechanical ventilation strategies and treatment adjuncts for adults with ARDS including refractory hypoxemia. METHODS: Prospective cohort study (March 2014-February 2015) of mechanically ventilated adults with moderate-to-severe ARDS requiring FiO2 ≥0.50 in 24 ICUs...
September 14, 2017: Annals of the American Thoracic Society
https://www.readbyqxmd.com/read/28906108/a-diaminopropane-appended-metal-organic-framework-enabling-efficient-co2-capture-from-coal-flue-gas-via-a-mixed-adsorption-mechanism
#19
Phillip J Milner, Rebecca L Siegelman, Alexander C Forse, Miguel I Gonzalez, Tomče Runčevski, Jeffrey D Martell, Jeffrey A Reimer, Jeffrey R Long
A new diamine-functionalized metal-organic framework comprised of 2,2-dimethyl-1,3-diaminopropane (dmpn) appended to the Mg(2+) sites lining the channels of Mg2(dobpdc) (dobpdc(4-) = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) is characterized for the removal of CO2 from the flue gas emissions of coal-fired power plants. Unique to members of this promising class of adsorbents, dmpn-Mg2(dobpdc) displays facile step-shaped adsorption of CO2 from coal flue gas at 40 °C and near complete CO2 desorption upon heating to 100 °C, enabling a high CO2 working capacity (2...
September 14, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28905624/zinc-bioavailability-from-phytate-rich-foods-and-zinc-supplements-modelling-the-effects-of-food-components-with-oxygen-nitrogen-and-sulfur-donor-ligands
#20
Ning Tang, Leif H Skibsted
Aqueous solubility of zinc phytate (Ksp = (2.6 ± 0.2)⨯10-47 mol7/L7), essential for zinc bioavailability from plant foods, was found to decrease with increasing temperature corresponding to ∆Hdis of -301 ± 22 kJ/mol and ∆Sdis of -1901 ± 72 J/mol K. Binding of zinc to phytate was found to be exothermic for the stronger binding site and endothermic for the weaker binding site. The solubility of the slightly soluble zinc citrate and insoluble zinc phytate was found to be considerably enhanced by the food components with oxygen donor, nitrogen donor and sulfur donor ligands...
September 14, 2017: Journal of Agricultural and Food Chemistry
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