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https://www.readbyqxmd.com/read/28742347/cationic-and-anionic-impact-on-the-electronic-structure-of-liquid-water
#1
Zhong Yin, Ludger Inhester, Sreevidya Thekku Veedu, Wilson Quevedo, Annette Pietzsch, Philippe Wernet, Gerrit Groenhof, Alexander Foehlisch, Helmut Grubmüller, Simone Agnes Techert
Hydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physico-chemical properties are quite different from bulk water, and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water-ion interaction in an MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs significantly from bulk water...
July 25, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28742232/altering-the-coordination-of-iron-porphyrins-by-ionic-liquid-nanodomains-in-mixed-solvent-systems
#2
Abderrahman Atifi, Michael Ryan
The solvent environment around iron porphyrin complexes was examined using mixed molecular/RTIL (room temperature ionic liquid) solutions. The formation of nanodomains in these solutions provides different solvation environments for substrates that could have significant impact on their chemical reactivity. Iron porphyrins (Fe(P)), whose properties are sensitive to solvent and ligation changes, were used to probe the molecular/RTIL environment. The addition of RTILs to molecular solvents shifted the redox potentials to more positive values...
July 25, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28742129/treatment-outcomes-of-pre-surgical-infant-orthopedics-in-patients-with-non-syndromic-cleft-lip-and-or-palate-a-systematic-review-and-meta-analysis-of-randomized-controlled-trials
#3
Hamid Reza Hosseini, Eleftherios G Kaklamanos, Athanasios E Athanasiou
BACKGROUND: Non-syndromic clefts lip and/or palate (CL/P) defects may have manifold significant and detrimental consequences for the affected individuals and their family environment. Although the use of pre-surgical infant orthopedics (PSIO) was introduced as a means to improve management and treatment outcomes, there still remains a controversy. OBJECTIVE: To investigate the effectiveness of PSIO in patients with non-syndromic CL/P and evaluate the quality of the available evidence...
2017: PloS One
https://www.readbyqxmd.com/read/28741936/on-the-influence-of-lattice-polarizability-on-the-ionic-conductivity-in-the-lithium-superionic-argyrodites-li6ps5x-x-cl-br-i
#4
Marvin Kraft, Sean P Culver, Mario Calderon, Felix Boecher, Thorben Krauskopf, Anatoliy Senyshyn, Christian Dietrich, Alexandra Zevalkink, Jürgen Janek, Wolfgang G Zeier
In the search for novel solid electrolytes for solid-state batteries, thiophosphate ionic conductors have been in recent focus owing to their high ionic conductivities, which are believed to stem from a softer, more polarizable anion framework. Inspired by the oft-cited connection between a soft anion lattice and ionic transport, this work aims to provide evidence on how changing the polarizability of the anion sublattice in one structure affects ionic transport. Here, we systematically alter the anion framework polarizability of the superionic argyrodites Li6PS5X by controlling the fractional occupancy of the halide anions (X = Cl, Br, I)...
July 25, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28741864/pseudocapacitive-desalination-of-brackish-water-and-seawater-via-vanadium-pentoxide-decorated-multi-walled-carbon-nanotubes
#5
Juhan Lee, Pattarachai Srimuk, Katherine Aristizabal, Choonsoo Kim, Soumyadip Choudhury, Yoon-Chae Nah, Frank Mücklich, Volker Presser
We introduce membrane pseudocapacitive deionization (MPDI) of a hybrid cell consisting of one electrode of hydrated vanadium pentoxide (hV2O5) decorated on multi-walled carbon nanotubes electrode (MWCNT) and one electrode of activated carbon. This hybrid system enables sodium removal by pseudocapacitive intercalation to MWCNT-hV2O5 electrode and chloride removal by non-Faradaic electrosorption of the porous carbon electrode. MWCNT-hV2O5 electrode was synthesized by electrochemical deposition of hydrated vanadium pentoxide on the MWCNT paper...
July 25, 2017: ChemSusChem
https://www.readbyqxmd.com/read/28741737/effect-of-exogenous-progesterone-administration-on-luteal-sensitivity-to-pgf-during-the-early-development-of-the-corpus-luteum-in-mares-and-cows
#6
A Garcia-Muñoz, X Valldecabres-Torres, J R Newcombe, J Cuervo-Arango, E Garcia-Rosello
The objective of this study was to determine the effect of exogenous progesterone administration at ovulation and during the early development of the CL, on its future sensitivity to a single administration of PGF2a in mares and cows. Horse Retrospective reproductive data from an equine clinic in the UK during three breeding seasons were used. Mares were divided into: control group, cycles with single ovulations; double ovulation group cycles with asynchronous double ovulations; and PRID group: cycles with single ovulations and treatment with intravaginal progesterone device (CIDR) immediately after the ovulation...
July 25, 2017: Reproduction in Domestic Animals, Zuchthygiene
https://www.readbyqxmd.com/read/28741714/abnormal-fronto-parietal-white-matter-organisation-in-the-superior-longitudinal-fasciculus-branches-in-autism-spectrum-disorders
#7
Jacqueline Fitzgerald, Alexander Leemans, Elizabeth Kehoe, Erik O'Hanlon, Louise Gallagher, Jane McGrath
Core features of ASD may be underpinned by disrupted functional and structural neural connectivity. Abnormal fronto-parietal functional connectivity has been widely reported in the literature; this may be underpinned by disrupted microstructural organisation of white matter. The Superior Longitudinal Fasciculus (SLF) is a major fronto-parietal white matter tract, the structure of which has been little studied in ASD. The fronto-parietal projections of this tract (SLF I, II and III) are thought to play an important role in a number of cognitive functions including attention and visuospatial processing...
July 25, 2017: European Journal of Neuroscience
https://www.readbyqxmd.com/read/28740986/probing-covalency-in-halogen-bonds-through-donor-k-edge-x-ray-absorption-spectroscopy-polyhalides-as-coordination-complexes
#8
Chantal L Mustoe, Mathusan Gunabalasingam, Darren Yu, Brian O Patrick, Pierre Kennepohl
The properties of halogen bonds (XBs) in solid-state I2X(-) and I4X(-) materials (where X = Cl, Br) are explored using donor K-edge X-ray absorption spectroscopy (XAS) to experimentally determine the degree of charge transfer in such XB interactions. The degree of covalency in these bonds is substantial, even in cases where significantly weaker secondary interactions are observed. These data, in concert with previous work in this area, suggests that certain halogen bonds have covalent contributions to bonding that are similar to, and even exceed, those observed in transition metal coordinate bonds...
July 25, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28740782/a-population-based-exploration-of-the-social-implications-associated-with-cleft-lip-and-or-palate
#9
Adam D Glener, Alexander C Allori, Ronnie L Shammas, Anna R Carlson, Irene J Pien, Arthur S Aylsworth, Robert Meyer, Luiz Pimenta, Ronald Strauss, Stephanie Watkins, Jeffrey R Marcus
BACKGROUND: Clefts of the lip and/or palate (CL/P) carry a social stigma that often causes psychosocial stress. The purpose of this study was to consider the association of cleft phenotype and age with self-reported aspects of psychosocial stress. METHODS: Children with nonsyndromic CL/P and unaffected children born between 1997 and 2003 were identified through the North Carolina Birth Defects Monitoring Program and North Carolina birth records, respectively. The psychosocial concerns of children with CL/P were assessed via a 29-question subset of a larger survey...
June 2017: Plastic and Reconstructive Surgery. Global Open
https://www.readbyqxmd.com/read/28740562/mo6-cluster-based-compounds-for-energy-conversion-applications-comparative-study-of-photoluminescence-and-cathodoluminescence
#10
Benjamin Dierre, Karine Costuas, Noée Dumait, Serge Paofai, Maria Amela-Cortes, Yann Molard, Fabien Grasset, Yujin Cho, Kohsei Takahashi, Naoki Ohashi, Tetsuo Uchikoshi, Stéphane Cordier
We report the photoluminescence (PL) and cathodoluminescence (CL) properties of face-capped [Mo6X(i)8L(a)6](2-) (X = Cl, Br, I; L = organic or inorganic ligands) cluster units. We show that the emission of Mo6 metal atom clusters depends not only on the nature of X and L ligands bound to the cluster and counter-cations, but also on the excitation source. Seven members of the AxMo6X(i)8L(a)6 series (A = Cs(+), (n-C4H9)4N(+), NH4(+)) were selected to evaluate the influence of counter-cations and ligands on de-excitation mechanisms responsible for multicomponent emission of cluster units...
2017: Science and Technology of Advanced Materials
https://www.readbyqxmd.com/read/28739633/claudin-8d-is-a-cortisol-responsive-barrier-protein-in-the-gill-epithelium-of-trout
#11
Dennis Kolosov, Scott P Kelly
The influence of claudin (Cldn) 8 tight junction (TJ) proteins on cortisol-mediated alterations in gill epithelium permeability were examined using a primary cultured trout gill epithelium model. Genes encoding three Cldn-8 proteins (cldn-8b, -8c and -8d) have been identified in trout and all are expressed in the model gill epithelium. Cortisol treatment 'tightened' the gill epithelium, as indicated by increased transepithelial resistance (TER) and reduced paracellular [3H]polyethylene glycol (MW 400 kDa; PEG-400) flux...
July 24, 2017: Journal of Molecular Endocrinology
https://www.readbyqxmd.com/read/28739218/phase-behavior-of-a-fc-fusion-protein-reveals-generic-patterns-of-ion-specific-perturbation-on-protein-protein-interactions
#12
Le Zhang, Lei Yu, Jian Zhang-Van Enk, Gang Huang, Jifeng Zhang
Modulation of liquid-liquid phase separation temperature (Tph) for liquid-liquid phase separation (LLPS) of a Fc-fusion protein was studied at pH values below, near and above its pI where the net charge of the protein was positive, neutral and negative, respectively, in KF, KCl, KSCN and MgCl2 solutions. At the pH value near the pI, the monotonic drop in Tph for all the salt solutions suggests that both the anion and cation can disrupt attractive protein-protein interactions, effectively salting-in the protein...
July 21, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28738658/an-ultrasensitive-chemiluminescence-aptasensor-for-thrombin-detection-based-on-iron-porphyrin-catalyzing-luminescence-desorbed-from-chitosan-modified-magnetic-oxide-graphene-composite
#13
Yuanling Sun, Yanhui Wang, Jianbo Li, Chaofan Ding, Yanna Lin, Weiyan Sun, Chuannan Luo
In this work, an ultrasensitive chemiluminescence (CL) aptasensor was prepared for thrombin detection based on iron porphyrin catalyzing luminol - hydrogen peroxide luminescence under alkaline conditions, and iron porphyrin was desorbed from chitosan modified magnetic oxide graphene composite (CS@Fe3O4@GO). Firstly, CS@Fe3O4@GO was prepared. CS@Fe3O4@GO has advantages of the good biocompatibility and positively charged on its surface of CS, the large specific surface area of GO and the easy separation characteristics of Fe3O4...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738647/development-of-an-analytical-methodology-for-obtaining-quantitative-mass-concentrations-from-laap-tof-ms-measurements
#14
Rachel Gemayel, Brice Temime-Roussel, Nathalie Hayeck, Adrien Gandolfo, Stig Hellebust, Sasho Gligorovski, Henri Wortham
Laser ablation aerosol particle-time of flight mass spectrometer (LAAP-ToF-MS) measures the size number of particles, and chemical composition of individual particles in real-time. LAAP-ToF-MS measurements of chemical composition are difficult to quantify, mostly because the instrument sensitivities to various chemical species in the multicomponent atmospheric aerosol particles are unknown. In this study, we investigate a field-based approach for quantitative measurements of ammonium, nitrate, sulfate, OC, and EC, in size-segregated atmospheric aerosols, by LAAP-ToF-MS using concurrent measurements from high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS), and multi-angle absorption photometer (MAAP)...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738578/a-simple-method-for-the-multi-elemental-analysis-of-beer-using-total-reflection-x-ray-fluorescence
#15
Ednilton M Gama, Clésia C Nascentes, Roberta P Matos, Gabrielle de C Rodrigues, Guilherme D Rodrigues
A method of direct analysis for quantification of 15 inorganic elements (P, S, Cl, K, Ca, Mn, Fe, Ni, Cu, Zn, Br, As, Rb, Sr and Pb) in beers by Total Reflection X-Ray Fluorescence (TXRF) was developed. The experimental conditions were optimized. Direct analysis was compared with the acid digestion procedure to evaluate the effect matrix and the results were satisfactory. The evaluation of the accuracy and precision was realized by analysis of two certified reference materials of natural and waste water. For the majority of the elements, good agreement was achieved between the certified value and the value measured in the CRM´s...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738490/-the-efficacy-and-safety-of-ultrafiltration-for-patients-with-heart-failure-results-from-a-single-center-randomized-controlled-study
#16
X L Shen, L B Y Zu, L Li, J Ma, B J Zhang, S B Jiang
Objective: To evaluate the efficacy and safety of ultrafiltration in patients with heart failure. Methods: One hundred and thirty four cases of patients with heart failure, who hospitalized in our hospital from June 2010 to June 2016 were enrolled in this study. Random serial number was generated using SPSS 22.0 software, patients were then randomly divided into control group and ultrafiltration group with the proportion of 1∶1 (67 cases in each group). Patients in the control group received standard therapy...
July 24, 2017: Zhonghua Xin Xue Guan Bing za Zhi
https://www.readbyqxmd.com/read/28737821/structure-and-reactivity-of-ru-ii-terpy-n-n-cl-cl-complexes-consequences-for-biological-applications
#17
Marta Chrzanowska, Anna Katafias, Olga Impert, Anna Kozakiewicz, Andrzej Surdykowski, Paulina Brzozowska, Alicja Franke, Achim Zahl, Ralph Puchta, Rudi van Eldik
The crystal structures of [Ru(II)(terpy)(bipy)Cl]Cl·2H2O and [Ru(II)(terpy)(en)Cl]Cl·3H2O, where terpy = 2,2':6',2''-terpyridine, bipy = 2,2'-bipyridine and en = ethylenediamine, were determined and compared to the structure of the complexes in solution obtained by multi-nuclear NMR spectroscopy in DMSOd-6 as a solvent. In aqueous solution, both chlorido complexes aquate fully to the corresponding aqua complexes, viz. [Ru(II)(terpy)(bipy)(H2O)](2+) and [Ru(II)(terpy)(en)(H2O)](2+), within ca. 2 h and ca. 2 min at 37 °C, respectively...
July 24, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28737814/synthesis-and-characterization-of-1-diphenylphosphino-1-isocyanoferrocene-an-organometallic-ligand-combining-two-different-soft-donor-moieties-and-its-group-11-metal-complexes
#18
Karel Škoch, Ivana Císařová, Jiří Schulz, Ulrich Siemeling, Petr Štěpnička
The development of a practical synthesis of 1'-(diphenylphosphino)-1-aminoferrocene (2) and its P-borane adduct (2B) allowed the facile preparation of 1'-(diphenylphosphino)-1-isocyanoferrocene (1). This compound combining two specific soft-donor moieties was studied as a ligand for univalent Group 11 metal ions. The reactions of 1 with AgCl at 1 : 1 and 2 : 1 molar ratios only led to the coordination polymer [Ag2(μ-Cl)2(μ(P,C)-1)]n (6), while those with Ag[SbF6] provided the dimer [Ag2(Me2CO-κO)2(μ(P,C)-1)2][SbF6]2 and the quadruply-bridged disilver complex [Ag2(μ(P,C)-1)4][SbF6]2 (8), respectively...
July 24, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28737810/ionic-diffusion-and-proton-transfer-in-aqueous-solutions-of-alkali-metal-salts
#19
Giuseppe Cassone, Fabrizio Creazzo, Paolo V Giaquinta, Jiri Sponer, Franz Saija
We report on a series of ab initio molecular dynamics investigations on LiCl, NaCl, and KCl aqueous solutions under the effect of static electric fields. We have found that although in low-to-moderate field intensity regimes the well-known sequence of cationic mobilities μ(K(+)) > μ(Na(+)) > μ(Li(+)) (i.e., the bigger the cation the higher the mobility) is recovered, from intense field strengths this intuitive rule is no longer verified. In fact, field-induced water molecular dissociations lead to more complex phenomena regulating the standard migration properties of the simplest monovalent cations...
July 24, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28737803/concerted-transfer-of-multiple-protons-in-acid-water-clusters-hcl-h2o-2-and-hf-h2o-4
#20
I Zakai, M E Varner, R B Gerber
Molecular dynamics simulations using directly ab initio potentials are carried out for the ionically bonded clusters [(Cl(-))(H3O(+))]2 and [(F(-))(H3O(+))]4 to explore their transitions to the hydrogen-bonded [(HCl)(H2O)]2 and [(HF)(H2O)]4 structures during the first picosecond of simulation. Both the ionic and the H-bonded structures that are formed are highly symmetric. It is found that proton transfers are concerted in all trajectories for [(Cl(-))(H3O(+))]2. For [(F(-))(H3O(+))]4, the fully concerted mechanism is dominant but partially concerted transfers of two or three protons at the same time also occur...
July 24, 2017: Physical Chemistry Chemical Physics: PCCP
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