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Attila Kiss, Huaqing Shu, Ouafa Hamza, David Santer, Eva Verena Tretter, Shanglong Yao, Klaus Markstaller, Seth Hallström, Bruno K Podesser, Klaus Ulrich Klein
OBJECTIVES: Previous studies demonstrated that preconditioning with argon gas provided a marked reduction in inflammation and apoptosis and increased myocardial contractility in the setting of acute myocardial ischaemia-reperfusion (IR). There is substantial evidence that myocardial IR injury following cardioplegic arrest is associated with the enhancement of apoptosis and inflammation, which is considered to play a role in cardiac functional impairment. Therefore, the present study was designed to clarify whether preconditioning with argon gas enhances recovery of cardiac function following cardioplegic arrest...
March 13, 2018: European Journal of Cardio-thoracic Surgery
Edna M S Oliveira, Francisco R Silva, Crislânia C O Morais, Thiago Mielle B F Oliveira, Carlos A Martínez-Huitle, Artur J Motheo, Cynthia C Albuquerque, Suely S L Castro
This study investigated the anodic oxidation of phenolic wastewater generated by cashew-nut processing industry (CNPI) using active (Ti/RuO2 -TiO2 ) and inactive (boron doped diamond, BDD) anodes. During electrochemical treatment, various operating parameters were investigated, such as current density, chemical oxygen demand (COD), total phenols, O2 production, temperature, pH, as well as current efficiency and energy consumption. After electrolysis under optimized working conditions, samples were evaluated by chromatography and toxicological tests against L...
February 9, 2018: Chemosphere
Jiade Wang, Tian Zhang, Yu Mei, Bingjun Pan
Reverse osmosis concentrate (ROC) of printing and dyeing wastewater remains as a daunting environmental issue, which is characterized by high salinity, chemical oxygen demand (COD), chroma and low biodegradability. In this study electro-oxidation process (PbO2 /Ti electrode) coupled with oxidation-reduction potential (ORP) online monitor was applied to treat such a ROC effluent. The results show that with the increase of specific electrical charge (Qsp ), the removal efficiencies of COD, TN and chroma increased significantly at the incipience and then reached a gentle stage; the optimal total current efficiency (12...
March 8, 2018: Chemosphere
Zanxia Cao, Yunqiang Bian, Guodong Hu, Liling Zhao, Zhenzhen Kong, Yuedong Yang, Jihua Wang, Yaoqi Zhou
Thermodynamics of the permeation of amino acids from water to lipid bilayers is an important first step for understanding the mechanism of cell-permeating peptides and the thermodynamics of membrane protein structure and stability. In this work, we employed bias-exchange metadynamics simulations to simulate the membrane permeation of all 20 amino acids from water to the center of a dipalmitoylphosphatidylcholine (DPPC) membrane (consists of 256 lipids) by using both directional and torsion angles for conformational sampling...
March 16, 2018: International Journal of Molecular Sciences
Stéphanie Essafi, Jeremy N Harvey
For condensed-phase reactions, commonly used kinetic models assume that energy exchange from and to solvent molecules is much faster than any reactive steps. However, it is becoming increasingly evident that this does not always hold true. In this work, we use molecular dynamics simulations to explore the timescale for energy transfer between solvent and solute in some typical organic solvents. As a reference, energy transfer between solvent molecules is also considered. The timescale is found to depend most strongly on the identity of the solvent...
March 16, 2018: Journal of Physical Chemistry. A
Stefan Ilic, Usha Pandey Kadel, Yasemin Basdogan, John A Keith, Ksenija D Glusac
Thermodynamic hydricities (ΔGH- ) in acetonitrile and dimethyl sulfoxide have been calculated and experimentally measured for several metal-free hydride donors: NADH analogs (BNAH, CN-BNAH, Me-MNAH, HEH), methylene tetrahydromethanopterin analogs (BIMH, CAFH), acridine derivatives (Ph-AcrH, Me2 N-AcrH, T-AcrH, 4OH, 2OH, 3NH) and a triarylmethane derivative (6OH). The calculated hydricity values, obtained using density functional theory, showed a reasonably good match (within 3 kcal/mol) with the experimental values, obtained using "potential-pKa" and "hydride-transfer" methods...
March 16, 2018: Journal of the American Chemical Society
Yang Liu, Dandan Sun, Jingjing Zhou, Yingping Qin, Deyu Wang, Bingkun Guo
In this work, we propose a novel electrolyte additive, isophorone diisocyanate(IPDI), to construct the surface protective interlayer. This membrane is produced via nucleophilic addition between the IPDI's diisocyanate groups and the freeradical-onium ion oxidative intermediate of propylene carbonate(PC). In the electrolyte with IPDI added between 10 ~ 20 mM, LiNi0.5Co0.2Mn0.3O2 presents the excellent performance, demonstrating the relative wide operational window to form the optimal protective membrane. This protective membrane ameliorates the cyclic stability...
March 16, 2018: ACS Applied Materials & Interfaces
Yulong Bai, Ning Jiang, Shifeng Zhao
Nanocluster-assembled FeGa micron-scale discs prepared by low-energy cluster beam deposition were embedded into Bi5Ti3FeO15 matrices to form pseudo 1-3 heterostructure films. The microstructures and multiferroic properties were investigated. Good ferroelectric, piezoelectric, and ferromagnetic properties and giant magnetoelectric effects are achieved for the heterostructure films, which is ascribed to the depression of the clamped effect from the hard substrate for such pseudo 1-3 structures and the multi-interface coupling between the large magnetostrictive coefficient of FeGa micron-scale discs and the high piezoelectric coefficient of the circle surrounding the Bi5Ti3FeO15 matrices...
March 16, 2018: Nanoscale
Chang-Hui Tsao, Chien-Chun Chen, Chen-Han Lin, Hao-Yu Yang, Suewei Lin
The fruit fly can evaluate its energy state and decide whether to pursue food-related cues. Here, we reveal that the mushroom body (MB) integrates hunger and satiety signals to control food-seeking behavior. We have discovered five pathways in the MB essential for hungry flies to locate and approach food. Blocking the MB-intrinsic Kenyon cells (KCs) and the MB output neurons (MBONs) in these pathways impairs food-seeking behavior. Starvation bi-directionally modulates MBON responses to a food odor, suggesting that hunger and satiety controls occur at the KC-to-MBON synapses...
March 16, 2018: ELife
Feiyang Yu, Ya Gao, Zhongling Lang, Yuanyuan Ma, Liying Yin, Jing Du, Huaqiao Tan, Yonghui Wang, Yangguang Li
Molybdenum carbides are considered as one type of privileged noble-metal-free electrocatalysts for hydrogen evolution reactions (HER) due to their d-band electron structure, which is similar to Pt. Especially, the electronic structure of such materials can be further adjusted by elemental doping to improve their electrocatalytic activity. Herein, we selected the Anderson-type polyoxometalates (POMs) (NH4)n[TMMo6O24H6]·5H2O (TM = Ni2+, Co2+, n = 4; TM = Fe3+, Cr3+, n = 3) as precursors to prepare new transition-metal-doped Mo2C materials...
March 16, 2018: Nanoscale
Ana P F Santos, Bianca M Souza, Tânia F C V Silva, Rodrigo P Cavalcante, Silvio C Oliveira, Amílcar Machulek, Rui A R Boaventura, Vítor J P Vilar
The mineralization of bio-recalcitrant humic acids (HAs) by a solar photo-Fenton (SPF) process was investigated in aqueous system, in order to understand its abatement in real high-HA content matrices, such as sanitary landfill leachates. SPF reactions were performed in tubular photoreactors with CPCs at lab-scale (simulated solar light) and pilot-scale (natural sunlight). Considering the experimental conditions selected for this work, the formation of insoluble HA-Fe3+ complexes was observed. Thus, to avoid HA precipitation, oxalic acid (Ox) was added, since Fe3+ -Ox complexes present a higher stability constant...
March 15, 2018: Environmental Science and Pollution Research International
Zhen-Yue Wu, Chao Ma, Yu-Lin Bai, Yu-Si Liu, Shi-Feng Wang, Xiao Wei, Kai-Xue Wang, Jie-Sheng Chen
The development of sustainable and low cost electrode materials for sodium-ion batteries has attracted considerable attention. In this work, a carbon composite material decorated with in situ generated ZnS nanoparticles has been prepared via a simple pyrolysis of the rubber powder from dumped tires. Upon being used as an anode material for sodium-ion batteries, the carbon composite shows a high reversible capacity and rate capability. A capacity as high as 267 mA h g-1 is still retained after 100 cycles at a current density of 50 mA g-1...
March 16, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
L S Usmanova, M A Ziganshin, I T Rakipov, N M Lyadov, A E Klimovitskii, T A Mukhametzyanov, A V Gerasimov
Inhalation administration is a promising alternative to the invasive drug delivery methods. The particle size required for ideal drug aerosol preparation is between 1 and 3  μ m. The application of microspherical particles of solid dispersions enhances bioavailability of poorly soluble drugs due to the solubilization. In the present work, the spray drying process of the production of microspherical particles of solid dispersions of polyvinylpyrrolidone K29-32 with model hydrophobic drug, phenacetin, was optimized using the results of DSC, PXRD, and viscometry...
2018: BioMed Research International
Albert F Rigosi, Heather M Hill, Nicholas R Glavin, Sujitra J Pookpanratana, Yanfei Yang, Alexander G Boosalis, Jiuning Hu, Anthony Rice, Andrew A Allerman, Nhan V Nguyen, Christina A Hacker, Randolph E Elmquist, Angela R Hight Walker, David B Newell
Monolayer epitaxial graphene (EG), grown on the Si face of SiC, is an advantageous material for a variety of electronic and optical applications. EG forms as a single crystal over millimeter-scale areas and consequently, the large scale single crystal can be utilized as a template for growth of other materials. In this work, we present the use of EG as a template to form millimeter-scale amorphous and hexagonal boron nitride ( a -BN and h -BN) films. The a -BN is formed with pulsed laser deposition and the h -BN is grown with triethylboron (TEB) and NH3 precursors, making it the first metal organic chemical vapor deposition (MOCVD) process of this growth type performed on epitaxial graphene...
January 2018: 2d Materials
Li-Hua Ni, Ri-Ning Tang, Lin-Li Lv, Min Wu, Bin Wang, Feng Mei Wang, Hai-Feng Ni, Kai-Yun Song, Li-Ting Wang, Meng-Zuo, Qiang Chen, Bi-Cheng Liu
The study of parathyroid hyperplasia with bone disease as a critical manifestation of chronic kidney disease-mineral and bone disorders (CKD-MBDs) is challenging due to the lack of a suitable research model. Here, we established a rat model with secondary hyperparathyroidism (SHPT) and bone disease induced by adenine and a high phosphorous diet and analyzed the skeletal characteristics. We performed blood analysis, emission computed tomography (ECT), dual energy X-ray absorptiometry (DEXA), micro-computed tomography (micro-CT), bone histomorphometry, and bone mechanical tests...
March 12, 2018: Biochemical and Biophysical Research Communications
Parijat Sengupta, Saptarshi Das, Junxia Shi
We study a thermal gradient induced current Ith flow in potassium-doped two-dimensional anisotropic black phosphorus (BP) with semi-Dirac dispersion. The prototype device is a BP channel clamped between two contacts maintained at unequal temperatures. The choice of BP lies in the predicted efficient thermoelectric behaviour. A temperature-induced difference in the Fermi levels of the two contacts drives the current (typified by the electro-thermal conductance) which we calculate using the Landauer transport equation...
March 14, 2018: Journal of Chemical Physics
Igor Poltavsky, Robert A DiStasio, Alexandre Tkatchenko
Nuclear quantum effects (NQE), which include both zero-point motion and tunneling, exhibit quite an impressive range of influence over the equilibrium and dynamical properties of molecules and materials. In this work, we extend our recently proposed perturbed path-integral (PPI) approach for modeling NQE in molecular systems [I. Poltavsky and A. Tkatchenko, Chem. Sci. 7, 1368 (2016)], which successfully combines the advantages of thermodynamic perturbation theory with path-integral molecular dynamics (PIMD), in a number of important directions...
March 14, 2018: Journal of Chemical Physics
Kazuhiro Takemura, Nobuyuki Matubayasi, Akio Kitao
To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures...
March 14, 2018: Journal of Chemical Physics
Kevin P Bishop, Pierre-Nicholas Roy
Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details...
March 14, 2018: Journal of Chemical Physics
David Picconi, Sergy Yu Grebenshchikov
The analysis of the total kinetic energy release (TKER) of the photofragments pyrrolyl + H-atom formed in the photodissociation of pyrrole in the low-lying state1 A2 (πσ*) is presented. The TKER distributions contain complementary and often more precise information on the fragmentation process than the broad diffuse absorption spectra. The distributions are calculated quantum mechanically for the diabatic state1 A2 (πσ*) either isolated or coupled to the ground electronic state at an exit channel conical intersection...
March 14, 2018: Journal of Chemical Physics
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