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T Yadav, V Mukherjee
The present work deals with the conformational and vibrational spectroscopic study of an important bio-molecule named norepinephrine in gas phase. The FTIR and FTRaman spectrum of norepinephrine in amorphous form were recorded in wavenumber range 4000-400 cm-1 and 4000-50 cm-1 respectively. We have investigated twenty-seven stable conformational structures of norepinephrine molecule. All the calculations have been done using Density Functional Theory with exchange functional B3LYP incorporated with the 6-31++G(d, p) basis set...
May 21, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Duy Nguyen, Johan Remmelgas, Ingela Niklasson Björn, Berend van Wachem, Kyrre Thalberg
This work demonstrates the use of multi-scale simulations coupled with experiments to build a quantitative prediction tool for the performance of adhesive mixtures in a dry powder inhaler (DPI). Using discrete element model (DEM), the behaviour of fine-carrier particle assemblies upon different mechanisms encountered during dose entrainment and dispersion can be described at the individual particle level. Combining these results with computational fluid dynamics (CFD) simulations, the complete dosing event from a DPI can be captured and key performance measures can be extracted...
May 21, 2018: International Journal of Pharmaceutics
Wan-Sheng Xiong, Yu Xia, Yun Jiang, Yuyang Qi, Weiwei Sun, Dan He, Yumin Liu, Xingzhong Zhao
The direct utilization of metallic lithium and sodium as the anodes for rechargeable batteries would be highly advantageous, which has been considered as one of the most promising choices for next-generation high-energy-density storage devices. Although the induced safety concerns, inferior rate and cycling performance severely hinder the commercialization of lithium-metal batteries (LMB) and sodium-metal batteries (SMB), the recent development of nanotechnology-based solutions really revives the lithium/sodium metal anodes for high-energy batteries...
May 24, 2018: ACS Applied Materials & Interfaces
Mengkai Li, Mengyu Hao, Laxiang Yang, Hong Yao, James R Bolton, Ernest R Blatchley, Zhimin Qiang
The vacuum-ultraviolet/ultraviolet/chlorine (VUV/UV/chlorine) process, with a VUV/UV mercury lamp used as the light source, was found to be a highly efficient advanced oxidation process (AOP) in a previous study. Hence, its application feasibility for trace organic pollutant removal from drinking water becomes attractive. In this work, a bench-scale mini-fluidic VUV/UV photoreaction system was used to determine the degradation kinetics of sulfamethazine (SMN), a model sulfonamide antibiotic frequently detected with trace levels in aquatic environments...
May 24, 2018: Environmental Science & Technology
Hongxia Li, Ablimit Aili, Mohamed H Alhosani, Qiaoyu Ge, TieJun Zhang
Condensation widely exists in nature and industry, and its performance heavily relies on the efficiency of condensate removal. Recent advances in micro/nano-scale surface engineering enable condensing droplet removal from solid surfaces without extra energy cost, but it is still challenging to achieve passive transport of micro-droplets over long distance along horizontal surfaces. The mobility of these condensate droplets can be enhanced by lubricant oil infusion on flat surfaces and frequent coalescence, which lead to fast growth but random motion of droplets...
May 24, 2018: ACS Applied Materials & Interfaces
Johannes A Eckert, Sebastian Jaeger, Matthias C Klotz, Martin Schwarze, Rudi G Bitsch
BACKGROUND: In uncemented total hip arthroplasty (THA), low bone mineral density (BMD) is associated with aseptic loosening. BMD is usually assessed via dual-energy X-ray absorptiometry (DXA) or quantitative computed tomography, which takes time and exposes patients to radiation. Due to its low risk profile, intraoperative measurement of the trabecular stability might be a useful alternative to DXA. METHODS: In 24 human femora, BMD was analysed using DXA at the femoral necks and the knees...
May 20, 2018: Knee
Carolina S Bortolot, Luana da S M Forezi, Roberta K F Marra, Marcelo I P Reis, Barbara V F E Sa, Ricardo Imbroisi Filho, Zeinab Ghasemishahrestani, Mauro Sola-Penna, Patricia Zancan, Vitor F Ferreira, Fernando de C da Silva
BACKGROUND: Low molecular weight 1,2,3-triazoles and naphthoquinones are endowed with various types of biological activity, such as against cancer, HIV and bacteria. However, in some cases, the conjugation of these two nuclei considerably increases their biological activities Objective: In this work, we decided to study the synthesis and screening of bis-naphthoquinones and xanthenes tethered to 1,2,3-triazoles against cancer cell lines, specifically the human breast cancer cell line MCF-7...
May 23, 2018: Medicinal Chemistry
Stanislav Jelavić, A Rath Nielsen, S L S Stipp, N Bovet
The interfacial free energy of a solid, which determines its adsorption properties, depends on interactions between the surface and the fluid. A change in surface composition can completely change the behaviour of the solid. Decades of work have explored adsorption and its effects at solid-fluid interfaces from the macroscopic perspective and using molecular modelling so the concept of the electric double layer (EDL) is well established in the community. However, direct, molecular level, experimental observations of the composition within the interface region, and its change with time and conditions, is not abundant...
May 23, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
Zhe Zhao, Siliang Liu, Jixin Zhu, Jingsan Xu, Le Li, Zhaoqi Huang, Chao Zhang, Tianxi Liu
Interconnected close-packed nitrogen-doped porous carbon polyhedrons (NCPs) confined in a two-dimensional carbon nanosheets (CNSs) have been prepared through a sustainable one-pot pyrolysis of a simple solid mixture of zeolitic imidazolate framework-8 (ZIF-8) crystals and organic potassium as the precursors. The hierarchically organized framework of the NCP-CNS composites enables NCPs and CNSs acting as well-defined electrolyte reservoirs and mechanical buffers accommodating large volume expansions of NCPs, respectively...
May 24, 2018: ACS Applied Materials & Interfaces
Roopa Venkataraj, Arindam Sarkar, C P Girijavallabhan, P Radhakrishnan, V P N Nampoori, M Kailasnath
The present work describes an energy-transfer-based fluoride sensor using the highly photo-stable Coumarin 540a (C540a)-Rhodamine 6g (Rh6g) dye pair. Rh6g exhibits a decrease in fluorescence emission, whereas C540a shows no change in response to fluoride. The increase in fluoride concentration decreases the energy transfer efficiency between the C540a donor and Rh6g acceptor in acetonitrile, leading to a subsequent recovery of fluorescence emission from C540a molecules. The sensing mechanism using fluorescence resonance energy transfer is found to be highly specific towards fluoride detection when compared to the response towards other anions...
May 20, 2018: Applied Optics
L D van Putten, J Gorecki, E Numkam Fokoua, V Apostolopoulos, F Poletti
In this work, we present a 3D-printed waveguide that provides effective electromagnetic guidance in the THz regime. The waveguide is printed using low-cost polycarbonate and a conventional fused deposition modeling printer. Light guidance in the hollow core is achieved through antiresonance, and it improves the energy effectively transported to the receiver compared to free space propagation. Our demonstration adds to the field of 3D-printed terahertz components, providing a low-cost way of guiding terahertz radiation...
May 10, 2018: Applied Optics
Ravil Agishev
This paper demonstrates a renewed concept and applications of the generalized methodology for atmospheric light detection and ranging (LIDAR) capability prediction as a continuation of a series of our previous works, where the dimensionless parameterization appeared as a tool for comparing systems of a different scale, design, and applications. The modernized concept applied to microscale and milliscale LIDARs with relatively new silicon photomultiplier detectors and traditional photomultiplier tube and avalanche photodiode detectors allowed prediction of the remote sensing instruments' performance and limitations...
May 10, 2018: Applied Optics
Quan-De Wang, Zi-Wu Liu
Alkenes are important ingredients of realistic fuels and are also critical intermediates during the combustion of a series of other fuels including alkanes, cycloalkanes and biofules. To provide insights into the combustion behavior of alkenes, detailed quantum chemical studies for crucial reactions are desired. Hydrogen abstractions of alkenes play a very important role in determining the reactivity of fuel molecules. This work is motivated by previous experimental and modeling evidences that current literature rate coefficients for the abstraction reactions of alkenes are still in need of refinement and/or re-determination...
May 23, 2018: Journal of Physical Chemistry. A
Aditya Chattopadhyay, Min Zheng, Mark Paul Waller, U Deva Priyakumar
Knowledge of the structure and dynamics of biomolecules is essential for elucidating the underlying mechanisms of biological processes. Given the stochastic nature of many biological processes, like protein unfolding, it's almost impossible that two independent simulations will generate the exact same sequence of events, which makes direct analysis of simulations difficult. Statistical models like Markov Chains, transition networks etc. help in shedding some light on the mechanistic nature of such processes by predicting long-time dynamics of these systems from short simulations...
May 23, 2018: Journal of Chemical Theory and Computation
Diego López-Carballeira, David Casanova, Fernando Ruiperez
The geometrical and electronic structures of 44 squarate and croconate derivatives are computationally studied in this work using theoretical methods of quantum chemistry, in the pursuit of new singlet fission sensitizers. Non-negligible singlet open-shell diradical character is observed for most of the studied molecules, which can be controlled through chemical substitution as well as by the size of the central ring. Such diradical character is related to small singlet-triplet energy gaps, facilitating the accomplishment of the singlet fission energetic requirements...
May 23, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Shiyuan Gao, Bin Wang, Xinyu Liu, Zhanhu Guo, Zhongqing Liu, Yichao Wang
Amorphous molybdenum sulfides (a-MoSx) have been demonstrated as economic and efficient hydrogen evolution catalysts for water splitting. Further improvements of their hydrogen evolution reaction (HER) activities could be achieved by coupling them with appropriate electron transfer intermediates via interfacial engineering. In this study, a novel ternary composite electrode comprising PbTe quantum dots (QDs), a-MoSx and TiO2 nanotube arrays (TNAs) was successfully fabricated by a facile combination of successive ionic layer adsorption and reaction (SILAR) and electrodeposition routes...
May 23, 2018: Nanoscale
Haitao Wu, Wang Sun, Junrong Shen, David W Rooney, Zhenhua Wang, Kening Sun
The oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are both fundamental and essential processes for various energy conversion and storage systems. The kinetics of ORR and OER play a critical role in their energy efficiency and practicality. Here, flower-like ultrathin Co3O4 nanosheets synthesized through a facile solvothermal technique were studied as a bifunctional catalyst for both water splitting and non-aqueous Li-O2 batteries. Due to the novel structure and highly active {110} and {100} exposed facets, which can effectively facilitate mass transfer and enhance catalytic capability, Co3O4 nanosheets exhibit better stability and higher ORR/OER activity than Co3O4 nanoparticles, Co3O4 bulks, Pt/C, and RuO2 in alkaline solution...
May 23, 2018: Nanoscale
Liangliang Liu, Chongyang Li, Man Jiang, Xiaodong Li, Xiaowei Huang, Zhu Wang, Yu Jia
First principles calculations were performed to cast insight into the mechanism of the improvement of O2 reduction reaction (ORR) activity by Zn and H interstitials on the anatase TiO2 (101) surface. For the Zn-modified anatase TiO2 (101) surface, both surface and subsurface Zn interstitials could contribute to O2 adsorption and dissociation, but the dissociation barriers of O2 molecules are still too high, which limits the ORR activity. After a H adatom is introduced onto the Zn-modified anatase TiO2 (101) surface, the highest energy barriers are greatly reduced compared with those of the Zn-modified surface...
May 23, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
L Latterini, G Massaro, M Penconi, P L Gentili, C Roscini, F Ortica
Radiation upconversion can be an elegant and efficient strategy to minimize waste in energy harvesting and storage processes. The upconversion based on triplet-triplet annihilation processes of molecular dyes is a very versatile approach, but it requires a systematic photophysical characterization of the systems to optimize the upconversion yields and develop materials for technological applications. This paper represents an overview of the work carried out in our laboratories for the study and characterization of a molecular dye pair, 2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin platinum(ii) (PtOEP) and 1,3,6,8-tetraphenylpyrene (TPPy), suitable as the sensitizer and emitter, respectively, in a triplet-triplet annihilation based upconversion process...
May 23, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Alec Owens, Andrey Yachmenev, Jochen Küpper, Sergei N Yurchenko, Walter Thiel
Accurate ab initio calculations on the rotation-vibration spectrum of methyl fluoride (CH3F) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using high-level electronic structure methods. Notably, the PES was constructed from explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and considered additional energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction...
May 23, 2018: Physical Chemistry Chemical Physics: PCCP
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