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https://www.readbyqxmd.com/read/28336848/effects-of-iodine-doping-on-optoelectronic-and-chemical-properties-of-polyterpenol-thin-films
#1
Kateryna Bazaka, Mohan V Jacob
Owing to their amorphous, highly cross-liked nature, most plasma polymers display dielectric properties. This study investigates iodine doping as the means to tune optoelectronic properties of plasma polymer derived from a low-cost, renewable resource, i.e., Melaleuca alternifolia oil. In situ exposure of polyterpenol to vapors of electron-accepting dopant reduced the optical band gap to 1.5 eV and increased the conductivity from 5.05 × 10(-8) S/cm to 1.20 × 10(-6) S/cm. The increased conductivity may, in part, be attributed to the formation of charge-transfer complexes between the polymer chain and halogen, which act as a cation and anion, respectively...
January 13, 2017: Nanomaterials
https://www.readbyqxmd.com/read/28294561/pyridinium-substituted-tetraphenylethylene-entailing-alkyne-moiety-enhancement-of-photosensitizing-efficiency-and-antimicrobial-activity
#2
Xue You, Huili Ma, Yuancheng Wang, Guanxin Zhang, Qian Peng, Libing Liu, Shu Wang, Deqing Zhang
Apart from sensing and imaging, luminogens with aggregation-induced emission are also interesting for photosensitizing. In this paper, we report the photosensitizing behavior and bacteria-killing performance of a new pyridinium substituted tetraphenylethylene with an alkyne group (TPE-A-Py+). Interestingly, TPE-A-Py+ exhibits higher photosensitizing efficiency than TPE-Py+ (without alkyne group) with I- as the counter anion. This is well explained by the fact that the energy gap between the excited singlet state (S1) and triplet state (T1) is lower for TPE-A-Py+ in comparison with that of TPE-Py+ on the basis of theoretical calculations...
March 14, 2017: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/28228927/computational-approaches-for-revealing-the-structure-of-membrane-transporters-case-study-on-bilitranslocase
#3
REVIEW
Katja Venko, A Roy Choudhury, Marjana Novič
The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability. Currently, the majority of transmembrane protein structures are still unknown and this present a huge experimental and computational challenge. Nowadays, thanks to X-ray crystallography or NMR spectroscopy over 3000 structures of membrane proteins have been solved, among them only a few hundred unique ones. Due to the vast biological and pharmaceutical interest in the elucidation of the structure and the functional mechanisms of transmembrane proteins, several computational methods have been developed to overcome the experimental gap...
2017: Computational and Structural Biotechnology Journal
https://www.readbyqxmd.com/read/28223003/treatment-of-metformin-intoxication-complicated-by-lactic-acidosis-and-acute-kidney-injury-the-role-of-prolonged-intermittent-hemodialysis
#4
Giuseppe Regolisti, Riccardo Antoniotti, Filippo Fani, Paolo Greco, Enrico Fiaccadori
Metformin intoxication with lactic acidosis, a potentially lethal condition, may develop in diabetic patients when the drug dose is inappropriate and/or its clearance is reduced. Diagnosis and therapy may be delayed due to nonspecific symptoms at presentation, with severe anion gap metabolic acidosis and elevated serum creatinine values being the most prominent laboratory findings. Confirmation requires measurement of serum metformin by high-performance liquid chromatography-tandem mass spectrometry, but this technique is available only at specialized institutions and cannot be relied on as a guide to immediate treatment...
February 17, 2017: American Journal of Kidney Diseases: the Official Journal of the National Kidney Foundation
https://www.readbyqxmd.com/read/28211934/a-computational-assessment-of-the-electronic-thermoelectric-and-defect-properties-of-bournonite-cupbsbs3-and-related-substitutions
#5
Alireza Faghaninia, Guodong Yu, Umut Aydemir, Max Wood, Wei Chen, Gian-Marco Rignanese, G Jeffrey Snyder, Geoffroy Hautier, Anubhav Jain
Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn21 #31) and has previously been measured to exhibit a very low thermal conductivity (κ < 1 W m(-1) K(-1) at T ≥ 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As-Sb-Bi}{O-S-Se-Te} in the ABCD3 formula...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28207721/clinical-anatomy-e-cases-a-five-year-follow-up-of-learning-analytics
#6
Geoffrey Braatvedt, Amelia Tekiteki, Holly Britton, John Wallace, Manish Khanolkar
AIMS: To examine the length of stay and need for intensive care of people admitted with diabetic ketoacidosis (DKA) to a single centre between 1988 and 2011. METHODS: Patients aged ≥15 years admitted for the first time with DKA (plasma glucose ≥ 10mmol/L and a bicarbonate concentration ≤15mmol/L and a pH <7.35, and raised plasma or urine ketones or anion gap) to Auckland City Hospital from 1988-2011 were identified retrospectively. The patients were divided into four cohorts (1988-1996; 1997-2001; 2002-2006; 2007-2011)...
February 17, 2017: New Zealand Medical Journal
https://www.readbyqxmd.com/read/28074994/-normoglycemic-diabetic-ketoacidosis-in-pregnancy-report-of-one-case
#7
Margarita Rivas M, Pamela Belmar Z, Pilar Durruty A, Lilian Sanhueza M, Gloria López S
Normoglycemic diabetic ketoacidosis should be suspected in pregnant women presenting nausea, vomiting, abdominal pain and anorexia. We report a 39 years old woman with a 32 weeks pregnancy who sought emergency care due to hyperemesis. She was hospitalized with the following diagnoses: pregnancy hypertension syndrome, gestational diabetes, morbid obesity and poor prenatal control. The evaluation of the feto-placental unit showed perception of fetal movements, non-reactive non-stress baseline record and a biophysical profile of 6/8...
October 2016: Revista Médica de Chile
https://www.readbyqxmd.com/read/28051847/vibrational-spectroscopy-of-ionic-liquids
#8
Vitor H Paschoal, Luiz F O Faria, Mauro C C Ribeiro
Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids since the literature on room temperature molten salts experienced the rapid increase in number of publications in the 1990's. In the past years, infrared (IR) and Raman spectroscopies have provided insights on ionic interactions and the resulting liquid structure in ionic liquids. A large body of information is now available concerning vibrational spectra of ionic liquids made of many different combinations of anions and cations, but reviews on this literature are scarce...
January 4, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28001078/effect-of-ablation-rate-on-the-microstructure-and-electrochromic-properties-of-pulsed-laser-deposited-molybdenum-oxide-thin-films
#9
S Santhosh, M Mathankumar, S Selva Chandrasekaran, A K Nanda Kumar, P Murugan, B Subramanian
Molybdenum trioxide (MoO3) is a well-known electrochromic material. In the present work, n-type α-MoO3 thin films with both direct and indirect band gaps were fabricated by varying the laser repetition (ablation) rate in a pulsed laser deposition (PLD) system at a constant reactive O2 pressure. The electrochromic properties of the films are compared and correlated to the microstructure and molecular-level coordination. Mixed amorphous and textured crystallites evolve at the microstructural level. At the molecular level, using NMR and EPR, we show that the change in the repetition rate results in a variation of the molybdenum coordination with oxygen: at low repetition rates (2 Hz), the larger the octahedral coordination, and greater the texture, whereas at 10 Hz, tetrahedral coordination is significant...
December 21, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/27991765/cation-mixing-properties-toward-co-diffusion-at-the-licoo2-cathode-sulfide-electrolyte-interface-in-a-solid-state-battery
#10
Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama
All-solid-state Li-ion batteries (ASS-LIBs) are expected to be the next-generation battery, however, their large interfacial resistance hinders their widespread application. To understand and resolve the possible causes of this resistance, we examined mutual diffusion properties of the cation elements at LiCoO2 (LCO) cathode/β-Li3PS4 (LPS) solid electrolyte interface as a representative system as well as the effect of a LiNbO3 buffer layer by first-principles calculations. Evaluating energies of exchanging ions between the cathode and the electrolyte, we found that the mixing of Co and P is energetically preferable to the unmixed states at the LCO/LPS interface...
December 19, 2016: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/27913012/hyperglycemic-high-anion-gap-metabolic-acidosis-in-patients-receiving-sglt-2-inhibitors-for-diabetes-management
#11
Juliette Sandifer Kum-Nji, Aidar R Gosmanov, Helmut Steinberg, Samuel Dagogo-Jack
Sodium-glucose cotransporter-2 inhibitors (SGLT-2i) are a class of antidiabetic medications that improve glycemic control via inhibiting the reabsorption of filtered glucose and are approved for use in type 2 diabetes (T2DM). These drugs have recently been associated with euglycemic diabetic ketoacidosis (DKA). An increasing number of cases of SGLT-2i-associated DKA have occurred in patients with T2DM. Herein, we describe five episodes of hyperglycemic DKA in four type 2 diabetes patients receiving SGLT-2i therapy...
March 2017: Journal of Diabetes and its Complications
https://www.readbyqxmd.com/read/27869610/electrolyte-and-metabolic-disturbances-in-ebola-patients-during-a-clinical-trial-guinea-2015
#12
Johan van Griensven, Elhadj Ibrahima Bah, Nyankoye Haba, Alexandre Delamou, Bienvenu Salim Camara, Kadio Jean-Jacques Olivier, Hilde De Clerck, Helena Nordenstedt, Malcolm G Semple, Michel Van Herp, Jozefien Buyze, Maaike De Crop, Steven Van Den Broucke, Lutgarde Lynen, Anja De Weggheleire
By using data from a 2015 clinical trial on Ebola convalescent-phase plasma in Guinea, we assessed the prevalence of electrolyte and metabolic abnormalities at admission and their predictive value to stratify patients into risk groups. Patients underwent testing with a point-of-care device. We used logistic regression to construct a prognostic model and summarized the predictive value with the area under the receiver operating curve. Abnormalities were common among patients, particularly hypokalemia, hypocalcemia, hyponatremia, raised creatinine, high anion gap, and anemia...
December 2016: Emerging Infectious Diseases
https://www.readbyqxmd.com/read/27845368/magnetic-modes-in-rare-earth-perovskites-a-magnetic-field-dependent-inelastic-light-scattering-study
#13
Surajit Saha, Bing-Chen Cao, M Motapothula, Chun-Xiao Cong, Tarapada Sarkar, Amar Srivastava, Soumya Sarkar, Abhijeet Patra, Siddhartha Ghosh, Ariando, J M D Coey, Ting Yu, T Venkatesan
Here, we report the presence of defect-related states with magnetic degrees of freedom in crystals of LaAlO3 and several other rare-earth based perovskite oxides using inelastic light scattering (Raman spectroscopy) at low temperatures in applied magnetic fields of up to 9 T. Some of these states are at about 140 meV above the valence band maximum while others are mid-gap states at about 2.3 eV. No magnetic impurity could be detected in LaAlO3 by Proton-Induced X-ray Emission Spectroscopy. We, therefore, attribute the angular momentum-like states in LaAlO3 to cationic/anionic vacancies or anti-site defects...
November 15, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27778049/geographic-location-is-an-important-determinant-of-risk-factors-for-stone-disease
#14
Ethan B Fram, Matthew D Sorensen, Vincent G Bird, Joshua M Stern
Some regions are known to have an increased burden of urolithiasis. Urolithiasis is known to be affected by weather patterns, particularly high ambient temperatures. To identify geographic differences in risk factors, we compared metabolic information for 1254 patients in two geographically distinct regions, New York and Florida, with per sample adjustment for ambient weather. We observed that patients in New York were more likely to have low urine volume, but also lower total urinary calcium (168 vs 216 mg, p = 0...
October 24, 2016: Urolithiasis
https://www.readbyqxmd.com/read/27711644/probing-the-low-energy-structures-of-aluminum-magnesium-alloy-clusters-a-detailed-study
#15
Xiaodong Xing, Jingjing Wang, Xiaoyu Kuang, Xinxin Xia, Cheng Lu, George Maroulis
The effect of Mg doping on the growth behavior and the electronic properties of aluminum clusters has been investigated theoretically using the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method in combination with density functional theory calculations. Compared to pure aluminum clusters, the structure of Mg-doped clusters shows the charming transformation with increasing atomic number. The photoelectron spectra (PES) of the global minima of anionic Aln and AlnMg (n = 3-20) clusters have been calculated based on the time-dependent density functional theory (TD-DFT) method...
September 21, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27603707/electronic-structure-and-energy-transfer-in-europium-iii-ciprofloxacin-complexes-a-theoretical-study
#16
Tatiana B Emelina, Alexandra Ya Freidzon, Alexander A Bagaturyants, Vladimir E Karasev
The structure and ligand-localized excited states of [Eu(cfqH) (cfq)(H2O)4]Cl2 (cfqH is ciprofloxacin) are studied by XMCQDPT2/CASSCF with full geometry optimization. The complex includes one anionic and one zwitterionic ligand. Two low-lying triplet states, both localized on the anionic ligand, are found. One of them has sufficient energy to transfer to the (5)D1 sublevel of Eu(3+), because its T-S0 vertical transition energy is equal (or very close) to the (7)F0-(5)D1 Eu(3+) excitation energy. The other triplet state has a very small S0-T1 gap, which favors fast nonradiative relaxation...
September 29, 2016: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/27600662/low-temperature-synthesis-of-bismuth-chalcohalides-candidate-photovoltaic-materials-with-easily-continuously-controllable-band-gap
#17
Hironobu Kunioku, Masanobu Higashi, Ryu Abe
Although bismuth chalcohalides, such as BiSI and BiSeI, have been recently attracting considerable attention as photovoltaic materials, the methods available to synthesize them are quite limited thus far. In this study, a novel, facile method to synthesize these chalcohalides, including BiSBr1-xIx solid solutions, at low temperatures was developed via the substitution of anions from O(2-) to S(2-) (or Se(2-)) using bismuth oxyhalide precursors. Complete phase transition was readily observed upon treatment of BiOI particles with H2S or H2Se at surprisingly low temperatures of less than 150 °C and short reaction times of less than 1 h, producing BiSI and BiSeI particles, respectively...
2016: Scientific Reports
https://www.readbyqxmd.com/read/27582355/madelung-and-hubbard-interactions-in-polaron-band-model-of-doped-organic-semiconductors
#18
Rui-Qi Png, Mervin C Y Ang, Meng-How Teo, Kim-Kian Choo, Cindy Guanyu Tang, Dagmawi Belaineh, Lay-Lay Chua, Peter K H Ho
The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π-π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine-fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals...
2016: Nature Communications
https://www.readbyqxmd.com/read/27577038/anion-gap-as-a-prognostic-tool-for-risk-stratification-in-critically-ill-patients-a-systematic-review-and-meta-analysis
#19
Stella Andrea Glasmacher, William Stones
BACKGROUND: Lactate concentration is a robust predictor of mortality but in many low resource settings facilities for its analysis are not available. Anion gap (AG), calculated from clinical chemistry results, is a marker of metabolic acidosis and may be more easily obtained in such settings. In this systematic review and meta-analysis we investigated whether the AG predicts mortality in adult patients admitted to critical care settings. METHODS: We searched Medline, Embase, Web of Science, Scopus, The Cochrane Library and regional electronic databases from inception until May 2016...
2016: BMC Anesthesiology
https://www.readbyqxmd.com/read/27576149/potential-aquifer-vulnerability-in-regions-down-gradient-from-uranium-in-situ-recovery-isr-sites
#20
REVIEW
James A Saunders, Bruce E Pivetz, Nathan Voorhies, Richard T Wilkin
Sandstone-hosted roll-front uranium ore deposits originate when U(VI) dissolved in groundwater is reduced and precipitated as insoluble U(IV) minerals. Groundwater redox geochemistry, aqueous complexation, and solute migration are important in leaching uranium from source rocks and transporting it in low concentrations to a chemical redox interface where it is deposited in an ore zone typically containing the uranium minerals uraninite, pitchblende, and/or coffinite; various iron sulfides; native selenium; clays; and calcite...
December 1, 2016: Journal of Environmental Management
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