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https://www.readbyqxmd.com/read/28647872/identification-and-characterization-of-intramolecular-%C3%AE-halo-interaction-in-d-0-complexes-a-theoretical-approach
#1
Tanay Debnath, Tamalika Ash, Subhendu Sarkar, Abhijit K Das
A mechanistic investigation to detect intramolecular M⋯X-C type interactions in d(0) neutral and cationic complexes was carried out through a benchmark study employing different density functional methods. As γ-halogen is involved in M⋯X-C type interactions, it is denoted as a γ-halo interaction and the respective conformers are designated as halo-conformers. By analyzing the geometrical parameters of halo-conformers, it was observed that, irrespective of the nature of the metal and the halogen, the Cγ-X bond distance increases compared to the usual C-X bond, which brings the M and X centers close enough to generate a weak interaction...
July 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28647320/an-integrated-aerobic-anaerobic-strategy-for-performance-enhancement-of-pseudomonas-aeruginosa-inoculated-microbial-fuel-cell
#2
Xiao-Yu Yong, Zhi-Ying Yan, Hai-Bo Shen, Jun Zhou, Xia-Yuan Wu, Li-Juan Zhang, Tao Zheng, Min Jiang, Ping Wei, Hong-Hua Jia, Yang-Chun Yong
Microbial fuel cell (MFC) is a promising device for energy generation and organic waste treatment simultaneously by electrochemically active bacteria (EAB). In this study, an integrated aerobic-anaerobic strategy was developed to improve the performance of P. aeruginosa-inoculated MFC. With an aerobic start-up and following an anaerobic discharge process, the current density of MFC reached a maximum of 99.80µA/cm(2), which was 91.6% higher than the MFC with conventional constant-anaerobic operation. Cyclic voltammetry and HPLC analysis showed that aerobic start-up significantly increased electron shuttle (pyocyanin) production (76% higher than the constant-anaerobic MFC)...
June 12, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/28647287/microwave-thermal-ablation-effects-of-tissue-properties-variations-on-predictive-models-for-treatment-planning
#3
Vanni Lopresto, Rosanna Pinto, Laura Farina, Marta Cavagnaro
Microwave thermal ablation (MTA) therapy for cancer treatments relies on the absorption of electromagnetic energy at microwave frequencies to induce a very high and localized temperature increase, which causes an irreversible thermal damage in the target zone. Treatment planning in MTA is based on experimental observations of ablation zones in ex vivo tissue, while predicting the treatment outcomes could be greatly improved by reliable numerical models. In this work, a fully dynamical simulation model is exploited to look at effects of temperature-dependent variations in the dielectric and thermal properties of the targeted tissue on the prediction of the temperature increase and the extension of the thermally coagulated zone...
June 21, 2017: Medical Engineering & Physics
https://www.readbyqxmd.com/read/28647284/the-effects-of-high-intensity-interval-training-on-muscle-size-and-quality-in-overweight-and-obese-adults
#4
Malia N M Blue, Abbie E Smith-Ryan, Eric T Trexler, Katie R Hirsch
OBJECTIVES: Despite growing popularity of high intensity interval training (HIIT) for improving health and fitness, limited data exist identifying the effects of HIIT on muscle characteristics. The purpose of the current study was to investigate the effects of a 3-week HIIT intervention on muscle size and quality in overweight and obese men and women. DESIGN: Randomized controlled trial. METHODS: Forty-four overweight and obese men and women (mean±SD; age: 35...
June 8, 2017: Journal of Science and Medicine in Sport
https://www.readbyqxmd.com/read/28647269/quantum-chemical-investigation-on-photodegradation-mechanisms-of-sulfamethoxypyridazine-with-dissolved-inorganic-matter-and-hydroxyl-radical
#5
Shaheen Shah, Ce Hao
Sulfamethoxypyridazine (SMP) is one of the commonly used sulfonamide antibiotics (SAs). SAs are mainly studied to undergo triplet-sensitized photodegradation in water under natural sunlight with other coexisting aquatic environmental organic pollutants. In this work, SMP was selected as a representative of SAs. We studied the mechanisms of triplet-sensitized photodegradation of SMP and the influence of selected dissolved inorganic matter, i.e., anions (Br(-), Cl(-), and NO3(-)) and cations ions (Ca(2+), Mg(2+), and Zn(2+)) on SMP photodegradation mechanism by quantum chemical methods...
July 2017: Journal of Environmental Sciences (China)
https://www.readbyqxmd.com/read/28646255/protocol-to-perform-pressurized-blister-tests-on-thin-elastic-films
#6
François Boulogne, Sepideh Khodaparast, Christophe Poulard, Howard A Stone
This work aims to identify common challenges in the preparation of the blister test devices designed for the measurement of the energy release rate for brittle thin films and to propose easy-to-implement solutions accordingly. To this end, we provide a step-by-step guide for fabricating a blister test device comprised of thin polystyrene films adhered to glass substrates. Thin films are first transferred from donor substrates to an air-water interface, which is then used as a platform to locate them on a receiver substrate...
June 2017: European Physical Journal. E, Soft Matter
https://www.readbyqxmd.com/read/28646222/effects-of-chemical-alternation-on-damage-accumulation-in-concentrated-solid-solution-alloys
#7
Mohammad W Ullah, Haizhou Xue, Gihan Velisa, Ke Jin, Hongbin Bei, William J Weber, Yanwen Zhang
Single-phase concentrated solid-solution alloys (SP-CSAs) have recently gained unprecedented attention due to their promising properties. To understand effects of alloying elements on irradiation-induced defect production, recombination and evolution, an integrated study of ion irradiation, ion beam analysis and atomistic simulations are carried out on a unique set of model crystals with increasing chemical complexity, from pure Ni to Ni80Fe20, Ni50Fe50, and Ni80Cr20 binaries, and to a more complex Ni40Fe40Cr20 alloy...
June 23, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28645510/the-nonlinear-flexural-response-of-a-whole-teleost-fish-contribution-of-scales-and-skin
#8
Lawrence Szewciw, Deju Zhu, Francois Barthelat
The scaled skin of fish is an intricate system that provides mechanical protection against hard and sharp puncture, while maintaining the high flexural compliance required for unhindered locomotion. This unusual combination of local hardness and global compliance makes fish skin an interesting model for bioinspired protective systems. In this work we investigate the flexural response of whole teleost fish, and how scales may affect global flexural stiffness. A bending moment is imposed on the entire body of a striped bass (Morone saxatilis)...
June 13, 2017: Journal of the Mechanical Behavior of Biomedical Materials
https://www.readbyqxmd.com/read/28645089/drug-resistance-mechanism-of-l10f-l10f-n88s-and-l90m-mutations-in-crf01_ae-hiv-1-protease-molecular-dynamics-simulations-and-binding-free-energy-calculations
#9
C S Vasavi, Ramasamy Tamizhselvi, Punnagai Munusami
HIV-1 protease plays a crucial role in viral replication and maturation, which makes it one of the most attractive targets for anti-retroviral therapy. The majority of HIV infections in developing countries are due to non-B subtype. Subtype AE is spreading rapidly and infecting huge population worldwide. The mutations in the active site of subtype AE directly impair the interactions with the inhibitor. The non-active site mutations influence the binding of the inhibitor indirectly and their resistance mechanism is not well understood...
June 8, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28645067/using-a-detailed-inventory-of-a-large-wastewater-treatment-plant-to-estimate-the-relative-importance-of-construction-to-the-overall-environmental-impacts
#10
Serni Morera, Lluís Corominas, Miquel Rigola, Manel Poch, Joaquim Comas
The aim of this work is to quantify the relative contribution to the overall environmental impact of the construction phase compared to the operational phase for a large conventional activated sludge wastewater treatment plant (WWTP). To estimate these environmental impacts, a systematic procedure was designed to obtain the detailed Life Cycle Inventories (LCI) for civil works and equipment, taking as starting point the construction project budget and the list of equipment installed at the Girona WWTP, which are the most reliable information sources of materials and resources used during the construction phase...
June 2, 2017: Water Research
https://www.readbyqxmd.com/read/28644633/role-of-preload-in-adhesion-of-rough-surfaces
#11
L Dorogin, A Tiwari, C Rotella, P Mangiagalli, B N J Persson
Adhesion between glass and bromobutyl and polydimethylsiloxane elastomers is investigated. We show that viscoelastic energy dissipation close to the opening (or closing) crack tip, and surface roughness, strongly affect the work of adhesion. We observe strong adhesion hysteresis and we show, in contrast to the Johnson-Kendall-Roberts theory prediction for elastic solids, that this results in a pull-off force, and effective work of adhesion to be dependent on the maximum loading force.
June 9, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28644624/extensive-assessment-of-various-computational-methods-for-aspartate-s-pka-shift
#12
Zhaoxi Sun, Xiaohui Wang, Jianing Song
A series of computational methods for pKa shift prediction are extensively tested on a set of benchmark protein systems, aiming at identifying pitfalls and evaluating their performance on high variants. Including 19 ASP residues in 10 protein systems, the benchmark set consists of both residues with highly shifted pKa values as well as those varying little from the reference value, with an experimental RMS free energy differences of 2.49 kcal/mol with respect to blocked amino acid, namely the RMS pKa shift being 1...
June 23, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28644620/nanofibrous-smart-fabrics-from-twisted-yarns-of-electrospun-piezo-polymer
#13
Enlong Yang, Zhe Xu, Lucas Chur, Ali Behroozfar, Mahmoud Baniasadi, Salvador Moreno, Jiacheng Huang, Jules Gilligan, Majid Minary-Jolandan
Smart textiles are envisioned to make a paradigm shift in wearable technologies to directly impart functionality into the fibers rather than integrating sensors and electronics onto conformal substrates or skin in wearable devices. Among smart materials, piezoelectric fabrics have not been widely reported, yet. Piezoelectric smart fabrics can be used for mechanical energy harvesting, for thermal energy harvesting through the pyroelectric effect, for ferroelectric applications, as pressure and force sensors, for motion detection, and for ultrasonic sensing...
June 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28644463/hypersensitive-dual-function-luminescence-switching-of-a-silver-chalcogenolate-cluster-based-metal-organic-framework
#14
Ren-Wu Huang, Yong-Sheng Wei, Xi-Yan Dong, Xiao-Hui Wu, Chen-Xia Du, Shuang-Quan Zang, Thomas C W Mak
Silver(i) chalcogenide/chalcogenolate clusters are promising photofunctional materials for sensing, optoelectronics and solar energy harvesting applications. However, their instability and poor room-temperature luminescent quantum yields have hampered more extensive study. Here, we graft such clusters to adaptable bridging ligands, enabling their interconnection and the formation of rigid metal-organic frameworks. By controlling the spatial separation and orientation of the clusters, they then exhibit enhanced stability (over one year) and quantum yield (12...
July 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28644005/from-electrochemistry-to-electroluminescence-development-and-application-in-ratiometric-aptasensor-for-aflatoxin-b1
#15
Long Wu, Fan Ding, Wenmin Yin, Jing Ma, Biru Wang, Axiu Nie, Heyou Han
Aflatoxin B1 (AFB1), one of the most toxic chemical carcinogens, has been widely studied. It remains challenging to develop simple, accurate and sensitive analytical methods for the detection of AFB1 in food matrices. In this work, based on dual-signaling strategy, a ratiometric aptasensor was designed and verified for the accurate and sensitive detection of AFB1. The electrochemical method was first used as a model to verify the specific interaction between AFB1 and the aptamer, in which ferrocene (Fc) and methylene blue (MB) anchored DNA sequences were acted as dual signals...
June 23, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28643344/optimization-and-transferability-of-non-electrostatic-repulsion-in-the-polarizable-density-embedding-model
#16
Dalibor Hršak, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
Embedding techniques in combination with response theory represent a successful approach to calculate molecular properties and excited states in large molecular systems such as solutions and proteins. Recently, the polarizable embedding model has been extended by introducing explicit electronic densities of the molecules in the nearest environment, resulting in the polarizable density embedding (PDE) model. This improvement provides a better description of the intermolecular interactions at short distances...
June 22, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28643340/trans-endoscopic-diode-laser-fenestration-of-equine-conchae-via-contralateral-nostril-approach
#17
Filip Kološ, Štěpán Bodeček, Zdeněk Žert
OBJECTIVE: To describe and report preliminary outcomes of a contralateral trans-nasal endoscopic laser fenestration of the conchae for endoscopic examination and treatment of paranasal sinuses in horses. STUDY DESIGN: Cadaveric experimental and prospective clinical study. ANIMALS: Normal cadaveric equine heads (n = 7) and equine patients (horses n = 7, donkey n = 1) diagnosed with sinusitis. METHODS: Ex vivo: a video-endoscope containing a diode laser fiber in the working canal was passed through the nostril and retroflexed in the nasopharynx toward the contralateral conchae...
June 23, 2017: Veterinary Surgery: VS
https://www.readbyqxmd.com/read/28643282/energy-and-exergy-optimization-of-food-waste-pretreatment-and-incineration
#18
Yuanjun Tang, Jun Dong, Yong Chi, Zhaozhi Zhou, Mingjiang Ni
With the aim of upgrading current food waste (FW) management strategy, a novel FW hydrothermal pretreatment and air-drying incineration system is proposed and optimized from an energy and exergy perspective. Parameters considered include the extracted steam quality, the final moisture content of dehydrated FW, and the reactor thermal efficiency. Results show that optimal working condition can be obtained when the temperature and pressure of extracted steam are 159 °C and 0.17 MPa, the final moisture content of dehydrated FW is 10%, and the reactor thermal efficiency is 90%...
June 22, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28643118/comparison-of-photon-organ-and-effective-dose-coefficients-for-pimal-stylized-phantom-in-bent-positions-in-standard-irradiation-geometries
#19
Shaheen Dewji, K Lisa Reed, Mauritius Hiller
Computational phantoms with articulated arms and legs have been constructed to enable the estimation of radiation dose in different postures. Through a graphical user interface, the Phantom wIth Moving Arms and Legs (PIMAL) version 4.1.0 software can be employed to articulate the posture of a phantom and generate a corresponding input deck for the Monte Carlo N-Particle (MCNP) radiation transport code. In this work, photon fluence-to-dose coefficients were computed using PIMAL to compare organ and effective doses for a stylized phantom in the standard upright position with those for phantoms in realistic work postures...
June 22, 2017: Radiation and Environmental Biophysics
https://www.readbyqxmd.com/read/28642570/thermal-stability-and-topological-protection-of-skyrmions-in-nanotracks
#20
David Cortés-Ortuño, Weiwei Wang, Marijan Beg, Ryan A Pepper, Marc-Antonio Bisotti, Rebecca Carey, Mark Vousden, Thomas Kluyver, Ondrej Hovorka, Hans Fangohr
Magnetic skyrmions are hailed as a potential technology for data storage and other data processing devices. However, their stability against thermal fluctuations is an open question that must be answered before skyrmion-based devices can be designed. In this work, we study paths in the energy landscape via which the transition between the skyrmion and the uniform state can occur in interfacial Dzyaloshinskii-Moriya finite-sized systems. We find three mechanisms the system can take in the process of skyrmion nucleation or destruction and identify that the transition facilitated by the boundary has a significantly lower energy barrier than the other energy paths...
June 22, 2017: Scientific Reports
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