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Jia-Syun Lu, Ming-Chung Yang, Ming-Der Su
The effect of substitution on the potential energy surfaces of triple-bonded RGa≡PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (C6H2-2,4,6-{CH(SiMe3)2}3), and Ar* (C6H3-2,6-(C6H2-2,4,6-i-Pr3)2)) compounds was theoretically examined by using the density functional theory (i.e., M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp). The theoretical evidences strongly suggest all of the triple-bonded RGa≡PR species prefer to select a bent form with an angle (∠Ga-P-R) of about 90°. Moreover, the theoretical observations indicate only the bulkier substituents, in particular for the strong donating groups (e...
August 16, 2017: Journal of Physical Chemistry. A
Mostafa Amini Rarani, Arash Rashidian, Ardeshir Khosravi, Mohammad Arab, Ezatollah Abbasian, Esmaeil Khedmati Morasae
BACKGROUND: Exploring changes in health inequality and its determinants over time is of policy interest. Accordingly, this study aimed to decompose inequality in neonatal mortality into its contributing factors and then explore changes from 1995-2000 to 2005-2010 in Iran. METHODS: Required data were drawn from two Iran's demographic and health survey (DHS) conducted in 2000 and 2010. Normalized concentration index (CI) was used to measure the magnitude of inequality in neonatal mortality...
September 24, 2016: International Journal of Health Policy and Management
Byoung Ki Choi, Minu Kim, Kwang-Hwan Jung, Jwasoon Kim, Kyu-Sang Yu, Young Jun Chang
We report on a temperature-dependent band gap property of epitaxial MoSe2 ultrathin films. We prepare uniform MoSe2 films epitaxially grown on graphenized SiC substrates with controlled thicknesses by molecular beam epitaxy. Spectroscopic ellipsometry measurements upon heating sample in ultra-high vacuum showed temperature-dependent optical spectra between room temperature to 850 °C. We observed a gradual energy shift of optical band gap depending on the measurement temperature for different film thicknesses...
August 15, 2017: Nanoscale Research Letters
Stefan Schramm, Isabelle Navizet, Durga Prasad Karothu, Pascal Oesau, Veronika Bensmann, Dieter Weiss, Rainer Beckert, Panče Naumov
2-Coumaranones are evolving as a new, efficient, versatile, and synthetically accessible platform for the next generation chemiluminescent probes. Despite the favorable quantum yields, the exact mechanism of their chemiluminescence remains elusive. Here, we analyze the details of the mechanism of the 2-coumaranone chemiluminescence using a combination of experimental and computational methods. By using EPR spectroscopy we show that superoxide radical anions are involved in the reactions, in support of the hypothesis that the mechanism includes a single electron transfer step...
August 16, 2017: Physical Chemistry Chemical Physics: PCCP
Kwang Nam Jin, Jin Wook Chung, Eun-Ah Park, Whal Lee
BACKGROUND: Material decomposition of dual-energy computed tomography (DECT) enables subtraction of calcified plaque. PURPOSE: To evaluate the accuracy of lumen area measurement in calcified plaque by subtraction of DECT and to determine the effect of contrast material concentration, lumen diameter, density, and thickness of calcified plaque for the measurement. MATERIAL AND METHODS: Vessel phantoms were made with six lumen diameters (5.7, 4...
July 2017: Acta Radiologica Open
Zhe Xu, Jia Huo, Xin Ding, Mu Yang, Lin Li, Jian Dai, Kazunori Hosoe, Hiroshi Kubo, Masayuki Mori, Keiichi Higuchi, Jinko Sawashita
Our recent studies revealed that supplementation with the reduced form of coenzyme Q10 (CoQ10H2) inhibits oxidative stress and slows the process of aging in senescence-accelerated mice. CoQ10H2 inhibits adipocyte differentiation and regulates lipid metabolism. In the present study, we show that dietary supplementation with CoQ10H2 significantly reduced white adipose tissue content and improved the function of brown adipose tissue by regulating expression of lipid metabolism-related factors in KKAy mice, a model of obesity and type 2 diabetes...
August 15, 2017: Scientific Reports
Chia-Chieh Lin, Wei-Yu Chen, Hiroyuki Matsui, Niann-Shiah Wang
We measured the rates of abstraction of a hydrogen atom from specific sites in propane C3H8, 2-methyl propane (i-C4H10), and butane (n-C4H10); the sites are a primary hydrogen of C3H8 and i-C4H10 and a secondary hydrogen of n-C4H10. The excellent reproducibility of conditions of a diaphragm-less shock tube enabled us to conduct comparative measurements of the evolution of H atoms in three mixtures-(i) 0.5 ppm C2H5I + Ar, (ii) 0.5 ppm C2H5I + 50-100 ppm alkane as C3H8 or i-C4H10 or n-C4H10 + Ar, and (iii) the same concentrations of alkane + Ar without C2H5I-in the temperature range 1000-1200 K and at a pressure of 2...
August 14, 2017: Journal of Chemical Physics
Federico A Soria, Weiwei Zhang, Adri C T van Duin, Eduardo Martin Patrito
We used the ReaxFF reactive molecular dynamics simulations to investigate the chemical mechanisms and kinetics of thermal decomposition processes of silicon surfaces grafted with different organic molecules via Si-C bonds at atomistic level. In this work, we considered the Si(111) surface grafted with n-alkyl (ethyl, propyl, pentyl and decyl) layers in 50 % coverage and Si-CH3, Si-CCCH3 and Si-CHCHCH3 layers in full coverage. Si radicals primarily formed by the homolytic cleavage of Si-C bonds play a key role in the dehydrogenation processes that lead to the decomposition of the monolayers...
August 16, 2017: ACS Applied Materials & Interfaces
Yoshimitsu Uemura, Varsheta Sellappah, Thanh Hoai Trinh, Suhaimi Hassan, Ken-Ichiro Tanoue
Torrefaction of oil palm empty fruit bunches (EFB) under combustion gas atmosphere was conducted in a batch reactor at 473, 523 and 573K in order to investigate the effect of real combustion gas on torrefaction behavior. The solid mass yield of torrefaction in combustion gas was smaller than that of torrefaction in nitrogen. This may be attributed to the decomposition enhancement effect by oxygen and carbon dioxide in combustion gas. Under combustion gas atmosphere, the solid yield for torrefaction of EFB became smaller as the temperature increased...
June 13, 2017: Bioresource Technology
Jing Zhang, Liang Zhu, Zhenyu Shi, Ying Gao
With the addition of sulfite, almost complete removal of seven out of eight tested contaminants, i.e. benzotriazole, phenol, ciprofloxacin, methyl blue, rhodamine B, methyl orange and sulfamethoxazole, was observed in 30 s except for sulfamethoxazole at pH 9.0, while Fe(VI) alone only resulted in less than 6% removal. In this study, the mechanism of sulfite/Fe(VI) process was explored for the first time. Firstly, sulfite attacks Fe(VI) via a 1-e(-) transfer forming the primary sulfite radical (SO3(-)), then SO3(-) reacts rapidly with oxygen in a diffusion controlled rate to form a much more reactive peroxyl radical SO5(-), which further reacts with HSO3(-) and produces SO4(-)...
July 19, 2017: Chemosphere
Roger W Byard
Background hypothesis: That bodies immersed in freshwater (rivers) may show greater changes of decomposition than bodies immersed in saltwater (sea). Fifty de-identified river drownings and 50 sea drownings were randomly selected from autopsy files at Forensic Science SA, Adelaide, Australia and assessed for decomposition. RESULTS: The river cases consisted of 43 males and seven females (M:F 6:1); age range of 2-92 years (mean 46.8 years); decomposition-16/50 (32%); postmortem interval 1-14 days, average 3...
August 15, 2017: Journal of Forensic Sciences
Debal Kanti Singha, Partha Mahata
Herein, a mixed metal coordination polymer, {(H2pip)[Zn1/3Fe2/3(pydc-2,5)2(H2O)]·2H2O} 1 {where H2pip = piperazinediium and pydc-2,5 = pyridine-2,5-dicarboxylate}, was successfully synthesized using a hydrothermal technique. To confirm the structure and phase purity of 1, single crystals of an isomorphous pure Fe compound, {(H2pip)[Fe(pydc-2,5)2(H2O)]·2H2O} 1a, were synthesized based on similar synthetic conditions. Single crystal X-ray data of 1a confirmed the one-dimensional anionic metal-organic coordination polymer hydrogen bonded with protonated piprazine (piperazinediium) and lattice water molecules...
August 15, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
Sijing He, Qinfeng Rong, Hongyun Niu, Yaqi Cai
Herein, three functional factors inducing photocatalytic ability were artfully integrated into a covalent organic framework (COF), where triazine units served as photoactive centers, cyclic ketone units served as electron-withdrawing moieties, and the conjugated structure served as a photoelectron shift platform. This COF with segregated donor-acceptor alignments exhibits an excellent visible-light photocatalytic capacity for the decomposition of organic pollutants.
August 15, 2017: Chemical Communications: Chem Comm
Abhimitra Meka, Gereon Fox, Michael Zollhofer, Christian Richardt, Christian Theobalt
We present a novel real-time approach for user-guided intrinsic decomposition of static scenes captured by an RGB-D sensor. In the first step, we acquire a three-dimensional representation of the scene using a dense volumetric reconstruction framework. The obtained reconstruction serves as a proxy to densely fuse reflectance estimates and to store user-provided constraints in three-dimensional space. User constraints, in the form of constant shading and reflectance strokes, can be placed directly on the real-world geometry using an intuitive touch-based interaction metaphor, or using interactive mouse strokes...
August 11, 2017: IEEE Transactions on Visualization and Computer Graphics
Debdutta Chakraborty, Pratim Kumar Chattaraj
The possibility of functionalizing boron nitride flakes (BNF) with some selected main group metal clusters viz., OLi4, NLi5, CLi6, BLI7 and Al12Be has been analyzed with the aid of density functional theory (DFT) based computations. Thermochemical as well as energetic considerations suggest that all the metal clusters interact with the BNF moiety in a favorable fashion. As a result of functionalization, the static (first) hyperpolarizability ( ) values of the metal cluster supported BNF moieties increase quite significantly as compared to that in the case of pristine BNF...
August 15, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
M Haris Mahyuddin, Yoshihito Shiota, Aleksandar Staykov, Kazunari Yoshizawa
While the most likely structure of the active site in iron-containing zeolites has been recently identified as [FeO](2+) (Snyder et al. Nature 2016, 536, 317-321), the mechanism for the direct conversion of methane to methanol over this active species is still debatable between the direct-radical-rebound or nonradical (concerted) mechanism. Using density functional theory on periodic systems, we calculated the two reaction mechanisms over two d(4) isoelectronic systems, [FeO](2+) and [MnO](+) zeolites. We found that [FeO](2+) zeolites favor the direct-radical-rebound mechanism with low CH4 activation energies, while [MnO](+) zeolites prefer the nonradical mechanism with higher CH4 activation energies...
August 15, 2017: Inorganic Chemistry
Saeed Bigdeli, Hamed Danandeh, Mohsen Ebrahimi Moghaddam
The striations on bullet surface are 3D micro structures formed when a bullet is forcing its way out of barrel. Each barrel leaves individual striation patterns on bullets. Hence, the striation information of bullets is helpful for firearm identification. Common automatic identification methods process these images using linear time invariant (LTI) filters based on correlation. These methods do not consider the sensitivity of correlation based comparisons to nonlinear baseline drifts. The striations are undeniably random unique micro structures caused by random non-model-based imperfections in the tools used in rifling process, therefore any characteristic profile that is extracted from a bullet image is statistically non-stationary...
August 3, 2017: Forensic Science International
Wenjing Xue, Danlian Huang, Guangming Zeng, Jia Wan, Chen Zhang, Rui Xu, Min Cheng, Rui Deng
Nanoremediation strategies applied to contaminated river sediments can induce changes in the mobility and bioavailability of metals with potential consequences on ecosystem health. In this study, the performance of rhamnolipid (RL) coated nanoscale zero-valent iron (NZVI) in immobilizing cadmium (Cd) and lead (Pb) from contaminated river sediments was investigated. We demonstrated that RNZVI was effective in transforming labile Cd and Pb to stable fraction (the maximum residual percentage of Cd and Pb increased by 56...
June 15, 2017: Journal of Hazardous Materials
Tingting Gong, Yuxian Tao, Xiangru Zhang, Shaoyang Hu, Jinbao Yin, Qiming Xian, Jian Ma, Bin Xu
Aromatic iodinated disinfection byproducts (DBPs) are a newly identified category of highly toxic DBPs. Among the identified aromatic iodinated DBPs, 2,4,6-triiodophenol and 2,6-diiodo-4-nitro- phenol have shown relatively widespread occurrence and high toxicity. In this study, we found that 4-iodophenol underwent transformation to form 2,4,6-triiodophenol and 2,6-diiodo-4-nitrophenol in the presence of monochloramine. The transformation pathways were investigated, the decomposition kinetics of 4-iodophenol and the formation of 2,4,6-triiodophenol and 2,6-diiodo-4-nitrophenol were studied, the factors affecting the transformation were examined, the toxicity change during the transformation was evaluated, and the occurrence of the proposed transformation pathways during chloramination of source water was verified...
August 14, 2017: Environmental Science & Technology
Zengguang Qin, Hui Chen, Jun Chang
We propose a novel denoising method based on empirical mode decomposition (EMD) to improve the signal-to-noise ratio (SNR) for vibration sensing in phase-sensitive optical time domain reflectometry (φ-OTDR) systems. Raw Rayleigh backscattering traces are decomposed into a series of intrinsic mode functions (IMFs) and a residual component using an EMD algorithm. High frequency noise is eliminated by removing several IMFs at the position without vibration selected by the Pearson correlation coefficient (PCC)...
August 14, 2017: Sensors
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