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https://www.readbyqxmd.com/read/29166123/tunneling-of-coupled-methyl-quantum-rotors-in-4-methylpyridine-single-rotor-potential-versus-coupling-interaction
#1
Somayeh Khazaei, Daniel Sebastiani
We study the influence of rotational coupling between a pair of methyl rotators on the tunneling spectrum in condensed phase. Two interacting adjacent methyl groups are simulated within a coupled-pair model composed of static rotational potential created by the chemical environment and the interaction potential between two methyl groups. We solve the two-dimensional time-independent Schrödinger equation analytically by expanding the wave functions on the basis set of two independent free-rotor functions. We investigate three scenarios which differ with respect to the relative strength of single-rotor and coupling potential...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166092/the-influence-of-mesoscopic-confinement-on-the-dynamics-of-imidazolium-based-room-temperature-ionic-liquids-in-polyether-sulfone-membranes
#2
Joseph E Thomaz, Heather E Bailey, Michael D Fayer
The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (CnmimNTf2, n = 2, 4, 6, 10: ethyl-Emim; butyl-Bmim; hexyl-Hmim; decyl-Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ∼350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics)...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29165454/b12fn-0-n-1-6-series-when-do-boron-double-chain-nanoribbons-become-global-minima
#3
Hui Bai, Bing Bai, Lin Zhang, Wei Huang, Hua-Jin Zhai, Si-Dian Li
We present an extensive density-functional and wave function theory study of partially fluorinated B12Fn(0/-) (n = 1-6) series, which show that the global minima of B12Fn(0/-) (n = 2-6) are characterized to encompass a central boron double chain (BDC) nanoribbon and form stable BF2 groups at the corresponding BDC corner when n ≥ 3, but the B12F(0/-) system maintains the structural feature of the well-known quasi-planar C3v B12. When we put the spotlight on B12F6(0/-) species, our single-point CCSD(T) results unveil that albeit with the 3D icosahedral isomers not being their global minima, C2 B12F6 (6...
November 22, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29161040/does-the-cl-ch4-%C3%A2-h-ch3cl-reaction-proceed-via-walden-inversion
#4
Laszlo Krotos, Gabor Czako
We report a chemically accurate global ab initio full-dimensional potential energy surface (PES) for the Cl(2P3/2) + CH4 reaction improving the high-energy region of our previous PES [Czakó, G.; Bowman, J. M. Science 2011, 334, 343-346]. Besides the abstraction (HCl + CH3) and the Walden-inversion substitution (H + CH3Cl) channels, the new PES accurately describes novel substitution pathways via retention of configuration. Quasiclassical trajectory simulation on this PES reveals that the substitution channel opens around 40 kcal/mol collision energy via Walden inversion and the retention cross sections raise from ∼50 kcal/mol...
November 21, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29161033/carbon-quantum-dots-grafted-antifouling-membranes-for-osmotic-power-generation-via-pressure-retarded-osmosis-process
#5
Die Ling Zhao, Subhabrata Das, Tai-Shung Chung
Osmotic power generated by pressure-retarded osmosis (PRO) has attracted global attention as a clean, abundant and renewable energy resource. However, the substrates of PRO membranes are particularly prone to fouling because of their direct contact with various foulants in raw water. This leads to a significant decline in power density and impedes the commercialization of PRO technology. In this work, a facile surface modification method has been developed to obtain a new type of nanoparticle functionalized antifouling PRO membranes...
November 21, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/29159602/competitive-advantage-of-mba-for-physician-executives-a-systematic-literature-review
#6
REVIEW
Anthony D Turner, Stanislaw P Stawicki, Weidun Alan Guo
In response to systemic challenges facing the US healthcare system, many medical students, residents and practicing physicians are pursuing a Master in Business Administration (MBA) degree. The value of such proposition remains poorly defined. The aim of this review is to analyze current literature pertaining to the added value of MBA training for physician executives (PEs). We hypothesized that physicians who supplement their clinical expertise with business education gain a significant competitive advantage...
November 20, 2017: World Journal of Surgery
https://www.readbyqxmd.com/read/29158521/characterization-and-separation-performance-of-a-novel-polyethersulfone-membrane-blended-with-acacia-gum
#7
Yehia Manawi, Viktor Kochkodan, Ebrahim Mahmoudi, Daniel J Johnson, Abdul Wahab Mohammad, Muataz Ali Atieh
Novel polyethersulfone (PES) membranes blended with 0.1-3.0 wt. % of Acacia gum (AG) as a pore-former and antifouling agent were fabricated using phase inversion technique. The effect of AG on the pore-size, porosity, surface morphology, surface charge, hydrophilicity, and mechanical properties of PES/AG membranes was studied by scanning electron microscopy (SEM), Raman spectroscopy, contact angle and zeta potential measurements. The antifouling -properties of PES/AG membranes were evaluated using Escherichia coli bacteria and bovine serum albumine (BSA)...
November 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29156131/development-and-performance-characterization-of-a-polyimine-covalent-organic-framework-thin-film-composite-nanofiltration-membrane
#8
Lauren Valentino, Michio Matsumoto, William R Dichtel, Benito J Marinas
Two-dimensional covalent organic frameworks (COFs) were used to create the first asymmetric, thin-film composite (TFC) nanofiltration (NF) membrane with a COF active layer. NF membrane active layers of polyimine COF were synthesized via the interfacial polymerization (IP) of terephthalaldehyde and tris(4-aminophenyl)benzene monomers on top of a polyethersulfone (PES) ultrafiltration membrane support. Rutherford backscattering spectrometry and Fourier transform infrared spectroscopy analyses confirmed the presence of an imine-linked film with a thickness of ~10 nm that was formed reproducibly...
November 20, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/29148207/esthetic-evaluation-of-implant-supported-single-crowns-the-implant-restoration-esthetic-index-and-patient-perception
#9
Xiachen Li, Bilin Wu, Xiaohui Cheng, Yiming Li, Xin Xie, Feilong Deng
PURPOSE: To test the validity and reliability of a newly developed Implant Restoration Esthetic Index (IREI) and to compare esthetic outcomes reported by patients and professionals. MATERIALS AND METHODS: Ten graduate students and 10 prosthodontists assessed esthetic outcomes of 27 single-tooth implants with the IREI. Six peri-implant soft tissue parameters were measured using visual analog scales: mesial papilla presence, distal papilla presence, gingival trigone, soft tissue curvature, alveolar process deficiency, and soft tissue color and texture, as well as the six crown parameters: crown contour, crown position, crown labial convexity, crown characterization, crown color and translucency, and abutment visibility...
November 17, 2017: Journal of Prosthodontics: Official Journal of the American College of Prosthodontists
https://www.readbyqxmd.com/read/29144991/finite-element-simulation-on-posterior-tibial-tendinopathy-load-transfer-alteration-and-implications-to-the-onset-of-pes-planus
#10
Duo Wai-Chi Wong, Yan Wang, Aaron Kam-Lun Leung, Ming Yang, Ming Zhang
BACKGROUND: Posterior tibial tendinopathy is a challenging foot condition resulting in pes planus, which is difficult to diagnose in the early stage. Prior to the deformity, abnormal internal load transfer and soft tissue attenuation are anticipated. The objective of this study was to investigate the internal load transfer and strain of the ligaments with posterior tibial tendinopathy, and the implications to pes planus and other deformities. METHODS: A three-dimensional finite element model of the foot and ankle was reconstructed from magnetic resonance images of a 28-year-old normal female...
November 3, 2017: Clinical Biomechanics
https://www.readbyqxmd.com/read/29142781/snapping-pes-anserinus-and-the-diagnostic-utility-of-dynamic-ultrasound
#11
Shane A Shapiro, Lorenzo O Hernandez, Daniel P Montero
Snapping pes anserinus syndrome is an often encountered cause of medial knee snapping. It results from impingement and translation of the gracilis tendon or semitendinosus tendon over the osseous structures of the knee during active flexion and extension. Ultrasonography is often the diagnostic imaging test of choice in cases of mechanical snapping. We report 2 cases of painful snapping pes anserinus and highlight the value of dynamic ultrasound in making an accurate diagnosis so as to direct care.
2017: Journal of Clinical Imaging Science
https://www.readbyqxmd.com/read/29141897/effects-of-health-and-social-care-spending-constraints-on-mortality-in-england-a-time-trend-analysis
#12
Johnathan Watkins, Wahyu Wulaningsih, Charlie Da Zhou, Dominic C Marshall, Guia D C Sylianteng, Phyllis G Dela Rosa, Viveka A Miguel, Rosalind Raine, Lawrence P King, Mahiben Maruthappu
OBJECTIVE: Since 2010, England has experienced relative constraints in public expenditure on healthcare (PEH) and social care (PES). We sought to determine whether these constraints have affected mortality rates. METHODS: We collected data on health and social care resources and finances for England from 2001 to 2014. Time trend analyses were conducted to compare the actual mortality rates in 2011-2014 with the counterfactual rates expected based on trends before spending constraints...
November 15, 2017: BMJ Open
https://www.readbyqxmd.com/read/29139158/macro-anatomical-and-morphometric-studies-of-the-hindlimb-of-grasscutter-thryonomys-swinderianus-temminck-1827
#13
K T Onwuama, S A Ojo, J O Hambolu, T Dzenda, F O Zakari, S O Salami
The hindlimb of the grasscutter (Thryonomys swinderianus, Temminck-1827) was studied using 12 adult (≥6 months) rats of either sex with the mean weights of 1.42 ± 0.20 kg and 0.82 ± 0.13 kg for buck (n = 6) and doe (n = 6), respectively (p < .05). Characteristics of the bones were studied by gross observation after their preparation. Measurements of different segments of the hindlimb were also taken, giving a total average length of 31.80 cm. Correlation coefficients between length of bone and weight of rats were positive (p < ...
November 14, 2017: Anatomia, Histologia, Embryologia
https://www.readbyqxmd.com/read/29138776/photoelectron-spectroscopy-and-density-functional-theory-studies-of-fructose-h2o-n-n-1-5-anionic-clusters
#14
Zhen Zeng, Elliot R Bernstein
Photoelectron spectroscopy (PES) and density functional theory (DFT) based calculations are executed to characterize gas phase, isolated (fructose + (H2O)n)(-) (n = 1-5) anionic species produced using a matrix assisted laser desorption ionization (MALDI) method. Gas phase, isolated (fructose + (H2O)n)(-) (n = 1-5) cluster anions mainly exist as open chain structures with conformational and positional isomers in the present experiments. Some cyclic structures of (fructose + (H2O)n)(-) (n = 3, 4) are apparently present in the experiments and their VDEs can contribute to the lower energy shoulders of PES features observed for (fructose + (H2O)n)(-) (n = 3, 4)...
November 15, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29137142/characterization-and-antibiofouling-performance-investigation-of-hydrophobic-silver-nanocomposite-membranes-a-comparative-study
#15
Maryam Amouamouha, Gagik Badalians Gholikandi
Biofouling is one of the drawbacks restricting the industrial applications of membranes. In this study, different thicknesses of silver nanoparticles with proper adhesion were deposited on poly(vinylidenefluoride) (PVDF) and polyethersulfone (PES) surfaces by physical vapor deposition (PVD). The crystalline and structural properties of modified and pure membranes were investigated by carrying out X-ray diffraction (XRD) and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR). Scanning electron microscope (SEM) and atomic force microscopy (AFM) analyses were employed to examine the surface morphology and the bacteria anti-adhesion property of the membranes...
November 12, 2017: Membranes
https://www.readbyqxmd.com/read/29135237/unveiling-the-susceptibility-of-functional-groups-of-polyethersulfone-polyvinylpyrrolidone-membranes-to-naocl-a-two-dimensional-correlation-spectroscopic-study
#16
Zhongbo Zhou, Guocheng Huang, Yi Xiong, Minghao Zhou, Shaoqing Zhang, Chuyang Y Tang, Fangang Meng
A clear understanding of membrane ageing process is essential for the optimization of chemical cleaning in membrane-based facilities. In this study, two-dimensional (2D) Fourier transformation infrared (FTIR) correlation spectroscopy (COS) analysis was firstly used to decipher the sequential order of functional group changes of NaOCl-aged polyethersulfone/polyvinylpyrrolidone (PES/PVP) membranes. The synchronous maps showed twelve major autopeaks in total. Based on the asynchronous maps, a similar ageing sequence of membrane groups was clearly identified at three pH (i...
November 14, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/29134245/esophageal-pressure-research-or-clinical-tool
#17
REVIEW
E Baedorf Kassis, S H Loring, D Talmor
Esophageal manometry has traditionally been utilized for respiratory physiology research, but clinicians have recently found numerous applications within the intensive care unit. Esophageal pressure (PEs) is a surrogate for pleural pressures (PPl), and the difference between airway pressure (PAO) and PEs provides a good estimate for the pressure across the lung also known as the transpulmonary pressure (PL). Differentiating the effects of mechanical ventilation and spontaneous breathing on the respiratory system, chest wall, and across the lung allows for improved personalization in clinical decision making...
November 13, 2017: Medizinische Klinik, Intensivmedizin und Notfallmedizin
https://www.readbyqxmd.com/read/29130734/the-rare-lateral-cuneo-cuboid-coalition-a-case-report
#18
Kevin Renner, Eric So, Amanda Quisno, Daniel Logan
BACKGROUND: Tarsal coalitions typically occur at the talocalcaneal or calcaneonavicular joints. Common findings are pain, limited range of motion, and a pes planus deformity. METHODS: The focus of this case report will include the presentation, imaging, treatment, and outcomes for a 21-year-old female diagnosed with a rare lateral cuneo-cuboid coalition with chronic pain. Clinical and radiographic examinations, typically utilized to diagnose the common coalition, were unremarkable...
November 13, 2017: Journal of the American Podiatric Medical Association
https://www.readbyqxmd.com/read/29129349/electrical-and-mechanical-alternans-during-ventricular-tachycardia-with-moderate-chronic-heart-failure
#19
Ikeotunye Royal Chinyere, Talal Moukabary, Steven Goldman, Elizabeth Juneman
A chronic heart failure (CHF) rat underwent epicardial programmed electrical stimulation (PES). Ventricular tachycardia (VT) developed during PES. Mechanical alternans was noted despite fixed tachycardia cycle length. Anti-tachycardia pacing attempts initiated a second VT that generated pulse intermittently and then degenerated into pulseless VT with electrical alternans.To our knowledge electrical and mechanical alternans have not been recorded in animal models of CHF during VT. The distinct events of mechanical alternans and electrical alternans may be indicative of progressively worsened calcium handling in the compromised cardiomyocytes...
September 23, 2017: Journal of Electrocardiology
https://www.readbyqxmd.com/read/29125158/photodissociation-of-ethylphenylcobalamin-antivitamin-b12
#20
Piotr Lodowski, Karolina Ciura, Megan J Toda, Maria Jaworska, Pawel M Kozlowski
Biologically active forms of cobalamins are crucial cofactors in biochemical reactions and these metabolites can be inhibited by their structurally similar analogues known as antivitamins B12. Phenylethynylcobalamin (PhEtyCbl) or 4-ethylphenylcobalamin (EtPhCbl) exemplify recently synthesized and structurally characterized antivitamins B12. Herein, DFT and TD-DFT studies of EtPhCbl are provided to explore its photochemical behavior, which may lead to design of arylcobalamins that can be used as therapeutic agents in light activated drug applications...
November 22, 2017: Physical Chemistry Chemical Physics: PCCP
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