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https://www.readbyqxmd.com/read/28742357/size-effect-in-the-ionization-energy-of-pah-clusters
#1
Christine Joblin, Léo Dontot, Gustavo A Garcia, Fernand Spiegelman, Mathias Rapacioli, Laurent Nahon, Pascal Parneix, Thomas Pino, Philippe Brechignac
We report the first experimental measurement of the near-threshold photo-ionization spectra of polycyclic aromatic hydrocarbon clusters made of pyrene C16H10 and coronene C24H12, obtained using imaging photoelectron photoion coincidence spectrometry with a VUV synchrotron beamline. The experimental results of the ionization energy are confronted to calculated ones obtained from simulations using dedicated electronic structure treatment for large ionized molecular clusters. Experiment and theory consistently find a decrease of the ionization energy with cluster size...
July 25, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28742326/tellurium-impregnated-porous-cobalt-doped-carbon-polyhedra-as-superior-cathode-for-lithium-tellurium-batteries
#2
Jiarui He, Weiqiang Lv, Yuanfu Chen, Kechun Wen, Chen Xu, Wanli Zhang, Yanrong Li, Wu Qin, Weidong He
Lithium-tellurium (Li-Te) batteries are attractive for energy storage owing to a high theoretical volumetric capacity of 2621 mAh cm-3. In this work, highly nanoporous cobalt and nitrogen co-doped carbon polyhedra (C-Co-N) derived from metal-organic framework (MOF) is synthesized and employed as tellurium host for Li-Te batteries. The Te@C-Co-N cathode with a high Te loading of 77.2 wt% exhibits record-breaking electrochemical performances including an ultrahigh initial capacity of 2615.2 mAh cm-3 approaching the theoretical capacity of Te (2621 mAh cm-3), a superior cycling stability with a high capacity retention of 93...
July 25, 2017: ACS Nano
https://www.readbyqxmd.com/read/28742315/w%C3%A5-adys%C3%A5-aw-biega%C3%A5-ski-md-1857-1917
#3
Hanna Stypułkowska-Misiurewicz
Dr W. Biegański was an eminent doctor of internal medicine mostly the acute infectious diseases and tuberculosis, he was scientist doing the research on the origin of the diseases and on the medical ethics, but more he was also a social activist taking care on the public health of the society in his time still living under the Russian rule. W. Biegański living on the XIX/XX century in small provincial town, grace to his knowledge, self education and energy created the important scientific center in the municipal small hospital...
2017: Przegla̧d Epidemiologiczny
https://www.readbyqxmd.com/read/28742056/monte-carlo-simulations-of-skin-exposure-to-electromagnetic-field-from-10-ghz-to-1-thz
#4
Kensuke Sasaki, Maya Mizuno, Kanako Wake, Soichi Watanabe
In this study, we present an assessment of human-body exposure to an electromagnetic eld at frequencies ranging from 10 GHz to 1 THz. The energy absorption and temperature elevation were assessed by solving boundary value problems of the one-dimensional Maxwell equations and a bioheat equation for a multilayer plane model. Dielectric properties were measured in vitro at frequencies of up to 1 THz at body temperature. A Monte Carlo simulation was conducted to assess variations of the transmittance into a skin surface and temperature elevation inside a body by considering the variation of the tissue thickness due to individual differences among human bodies...
July 25, 2017: Physics in Medicine and Biology
https://www.readbyqxmd.com/read/28741708/hollow-mxene-spheres-and-3d-macroporous-mxene-frameworks-for-na-ion-storage
#5
Meng-Qiang Zhao, Xiuqiang Xie, Chang E Ren, Taron Makaryan, Babak Anasori, Guoxiu Wang, Yury Gogotsi
2D transition metal carbides and nitrides, named MXenes, are attracting increasing attentions and showing competitive performance in energy storage devices including electrochemical capacitors, lithium- and sodium-ion batteries, and lithium-sulfur batteries. However, similar to other 2D materials, MXene nanosheets are inclined to stack together, limiting the device performance. In order to fully utilize MXenes' electrochemical energy storage capability, here, processing of 2D MXene flakes into hollow spheres and 3D architectures via a template method is reported...
July 25, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28741599/dynamics-and-heat-diffusion-of-abrikosov-s-vortex-antivortex-pairs-during-an-annihilation-process
#6
Elwis Carlos Sartorelli Duarte, Rafael Zadorosny, W A Ortiz, Edson Sardella
The manipulation and control of vortex states in superconducting systems are of great interest in view of possible applications, for which mesoscopic materials are good candidates. In this work, we studied the annihilation dynamics and the dissipative aspects of an Abrikosov's vortex-antivortex pair in a mesoscopic superconducting system with a concentric hole. The time-dependent Ginzburg-Landau equations were numerically solved. The main result is the appearance of a phase slip-like line due to the elongation of the vortex and antivortex cores...
July 25, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28741595/3d-range-modulator-for-scanned-particle-therapy-development-monte-carlo-simulations-and-experimental-evaluation
#7
Yuri Simeonov, Uli Weber, Petar Penchev, Toke Printz Ringbæk, Christoph Schuy, Stephan Brons, Rita Engenhart-Cabillic, Jens Bliedtner, Klemens Zink
The purpose of this work was to design and manufacture a 3D range-modulator for scanned particle therapy. The modulator is intended to create a highly conformal dose distribution with only one fixed energy, simultaneously reducing considerably the treatment time. As a proof of concept, a 3D range-modulator was developed for a spherical target volume with a diameter of 5 cm, placed at a depth of 25 cm in a water phantom. It consists of a large number of thin pins with a well-defined shape and different lengths to modulate the necessary shift of the Bragg peak...
July 25, 2017: Physics in Medicine and Biology
https://www.readbyqxmd.com/read/28740364/development-of-highly-potent-melanogenesis-inhibitor-by-in-vitro-in-vivo-and-computational-studies
#8
Qamar Abbas, Zaman Ashraf, Mubashir Hassan, Humaira Nadeem, Muhammad Latif, Samina Afzal, Sung-Yum Seo
The present work describes the synthesis of few hydroxylated amide derivatives as melanogenesis inhibitors. In vitro, in vivo and computational studies proved that compound 6d is a highly potent melanogenesis inhibitor compared to standard kojic acid. The title amides 4a-e and 6a-e were synthesized following simple reaction routes with excellent yields. Most of the synthesized compounds exhibited good mushroom tyrosinase inhibitory activity, but compound 6d showed excellent activity (IC50 0.15 µM) compared to standard kojic acid (IC50 16...
2017: Drug Design, Development and Therapy
https://www.readbyqxmd.com/read/28739478/an-overview-of-clinical-guidelines-for-the-management-of-vertebral-compression-fracture-a-systematic-review
#9
REVIEW
Patrícia Parreira, Chris G Maher, Rodrigo Z Megale, Lyn March, Manuela L Ferreira
BACKGROUND CONTEXT: Vertebral compression fractures are the most common type of osteoporotic fracture comprising approximately 1.4 million cases worldwide. Clinical practice guidelines can be powerful tools for promoting evidence-based practice, as they integrate research findings in order to support decision-making. However, currently available clinical guidelines and recommendations, established by different medical societies, are sometimes contradictory. PURPOSE: The aim of this study was to appraise the recommendations and methodological quality of international clinical guidelines for the management of VCFs...
July 21, 2017: Spine Journal: Official Journal of the North American Spine Society
https://www.readbyqxmd.com/read/28739051/effectiveness-of-nutritional-and-exercise-interventions-to-improve-body-composition-and-muscle-strength-or-function-in-sarcopenic-obese-older-adults-a-systematic-review
#10
REVIEW
Christos Theodorakopoulos, Jacklyn Jones, Elaine Bannerman, Carolyn A Greig
Although sarcopenic obesity (SO) poses a major public health concern, a robust approach for the optimization of body composition and strength/function in SO has not yet been established. The purpose of this systematic review was to assess the effectiveness of nutritional (focusing on energy and protein modulation) and exercise interventions, either individually or combined, on body composition and strength/function in older adults with SO. MEDLINE, the Cochrane Central Register of Controlled Trials, CINAHL and SPORTDiscus were searched...
July 2017: Nutrition Research
https://www.readbyqxmd.com/read/28738755/qsar-dft-and-molecular-modeling-studies-of-peptides-from-hiv-1-to-describe-their-recognition-properties-by-mhc-i
#11
S Andrade-Ochoa, J García-Machorro, Martiniano Bello, L M Rodríguez-Valdez, C A Flores-Sandoval, J Correa-Basurto
Human immunodeficiency virus type-1 (HIV-1) has infected more than 40 million people around the world. HIV-1 treatment still has several side effects, and the development of a vaccine, which is another potential option for decreasing human infections, has faced challenges. This work presents a computational study that includes a quantitative structure activity relationship (QSAR) using density functional theory for reported peptides to identify the principal quantum mechanics descriptors related to peptide activity...
July 25, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28738660/novel-biomimetic-enzyme-for-sensitive-detection-of-superoxide-anions
#12
Fang Peng, Tingting Xu, Fan Wu, Chunxue Ma, Yuhong Liu, Jianying Li, Bo Zhao, Chun Mao
Superoxide anion (O2(•-)), one of the most active reactive oxygen species (ROS) in micro-environment of the human body, is involved in some diseases if there is excess O2(•-) associated with oxidative stress. Accurate detection of its concentration has important medical diagnostic significance. In this work, a new electrochemical sensor was designed and fabricated for sensitive detection based on Mn-superoxide dismutase (MnSOD) that decorated onto the surface of magnetic polymeric nanotubes by surface self-assembly processes...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738635/microwave-induced-combustion-thermal-and-morphological-aspects-for-understanding-the-mechanism-of-ignition-process-for-analytical-applications
#13
Matheus F Pedrotti, Leticia S F Pereira, Cezar A Bizzi, Jose N G Paniz, Juliano S Barin, Erico M M Flores
In the present work, for the first time a systematic study was performed using an infrared camera and scanning electron microscopy (SEM) coupled to energy dispersive X-ray spectrometry (EDS) to evaluate the mechanisms involved in microwave-induced combustion method, which has been extensively used for sample preparation. Cellulose and glass fiber discs, wetted with the igniter solution (6molL(-1) NH4NO3), were evaluated under microwave field in a monomode system. The temperature of the discs surface was recorded during microwave irradiation and the effect of NH4NO3 concentration and irradiation time on cellulose oxidation was evaluated...
November 1, 2017: Talanta
https://www.readbyqxmd.com/read/28738147/round-robin-study-molecular-simulation-of-thermodynamic-properties-from-models-with-internal-degrees-of-freedom
#14
Michael Schappals, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas Köster, Simon Stephan, Edder J García, Gabor Rutkai, Gabiele Raabe, Peter Klein, Kai Leonhard, Colin W Glass, Johannes Lenhard, Jadran Vrabec, Hans Hasse
Thermodynamic properties are often modeled by classical force fields which describe the interactions on the atomistic scale. Molecular simulations are used for retrieving thermodynamic data from such models and many simulation techniques and computer codes are available for that purpose. In the present round robin study, the following fundamental question is addressed: Will different user groups working with different simulation codes obtain coinciding results within the statistical uncertainty of their data? A set of 24 simple simulation tasks is defined and solved by five user groups working with eight molecular simulation codes: DL_POLY, GROMACS, IMC, LAMMPS, ms2, NAMD, Tinker, and TOWHEE...
July 24, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28737918/reactive-inelastic-and-dissociation-processes-in-collisions-of-atomic-oxygen-with-molecular-nitrogen
#15
Fabrizio Esposito, Iole Armenise
We report the results of detailed calculations of reactive, inelastic and dissociative processes in collisions of atomic oxygen with molecular nitrogen in their respective electronic ground states. Cross sections are calculated as a function of collision energy in the range 0.001-10eV, considering the whole rovibrational ladder. Some problems related to the vibrational energy levels of the asymptotes of 3A" and 3A' potential energy surfaces used in this work are solved by an appropriate scaling at the level of cross sections...
July 24, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28737914/dft-study-on-the-complexation-of-nota-as-a-bifunctional-chelator-with-radiometal-ions
#16
Fatima Y Adeowo, Bahareh Honarparvar, Adam A Skelton
1,4,7 triazacyclononane-1,4,7 triacetic acid (NOTA) is a key bifunctional chelator utilized for the complexation of metal ions in radiopharmaceutical applications; the ability of these chelators depends on the strength of their binding with ions. The focus of the present work is to evaluate the complexation of Cu2+, Ga3+, Sc3+ and In3+ radiometal ions with NOTA using density functional theory (B3LYP functional) and 6-311+G(2d,2p)/DGDZVP basis sets. The significant role of ion-water interactions in the chelation interaction energies in solution reflects the competition between ion-water and NOTA-ion interaction in the chelation process...
July 24, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28737808/full-spectrum-volumetric-solar-thermal-conversion-via-photonic-nanofluids
#17
Xianglei Liu, Yimin Xuan
Volumetric solar thermal conversion is an emerging technique for a plethora of applications such as solar thermal power generation, desalination, and solar water splitting. However, achieving broadband solar thermal absorption via dilute nanofluids is still a daunting challenge. In this work, full-spectrum volumetric solar thermal conversion is demonstrated over a thin layer of the proposed 'photonic nanofluids'. The underlying mechanism is found to be the photonic superposition of core resonances, shell plasmons, and core-shell resonances at different wavelengths, whose coexistence is enabled by the broken symmetry of specially designed composite nanoparticles, i...
July 24, 2017: Nanoscale
https://www.readbyqxmd.com/read/28737705/emotion-recognition-from-chinese-speech-for-smart-affective-services-using-a-combination-of-svm-and-dbn
#18
Lianzhang Zhu, Leiming Chen, Dehai Zhao, Jiehan Zhou, Weishan Zhang
Accurate emotion recognition from speech is important for applications like smart health care, smart entertainment, and other smart services. High accuracy emotion recognition from Chinese speech is challenging due to the complexities of the Chinese language. In this paper, we explore how to improve the accuracy of speech emotion recognition, including speech signal feature extraction and emotion classification methods. Five types of features are extracted from a speech sample: mel frequency cepstrum coefficient (MFCC), pitch, formant, short-term zero-crossing rate and short-term energy...
July 24, 2017: Sensors
https://www.readbyqxmd.com/read/28737689/highly-efficient-near-infrared-photothermal-conversion-properties-of-reduced-tungsten-oxide-polyurethane-nanocomposites
#19
Tolesa Fita Chala, Chang-Mou Wu, Min-Hui Chou, Molla Bahiru Gebeyehu, Kuo-Bing Cheng
In this work, novel WO3-x/polyurethane (PU) nanocomposites were prepared by ball milling followed by stirring using a planetary mixer/de-aerator. The effects of phase transformation (WO₃ → WO2.8 → WO2.72) and different weight fractions of tungsten oxide on the optical performance, photothermal conversion, and thermal properties of the prepared nanocomposites were examined. It was found that the nanocomposites exhibited strong photoabsorption in the entire near-infrared (NIR) region of 780-2500 nm and excellent photothermal conversion properties...
July 22, 2017: Nanomaterials
https://www.readbyqxmd.com/read/28737504/laser-driven-coating-of-vertically-aligned-carbon-nanotubes-with-manganese-oxide-from-metal-organic-precursors-for-energy-storage
#20
Angel Perez Del Pino, Eniko Gyorgy, Islam Alshaikh, Fernando Pantoja-Suárez, José Luis Andújar, Esther Pascual, Roger Amade, Enric Bertran Serra
Carbon nanotubes-transition metal oxide systems are intensively studied due to their excellent properties for electrochemical applications. In this work, an innovative procedure is developed for the synthesis of vertically aligned multi-walled carbon nanotubes (VACNTs) coated with transition metal oxide nanostructures. VACNTs are grown by plasma enhanced chemical vapor deposition and coated with a manganese-based metal organic precursor (MOP) film based on manganese acetate solution. Subsequent UV pulsed laser irradiation induces the effective heating-decomposition of the MOP leading to the crystallization of manganese oxide nanostructures on the VACNT surface...
July 24, 2017: Nanotechnology
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