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https://www.readbyqxmd.com/read/28528255/molecular-structure-second-and-third-order-nonlinear-optical-properties-and-dft-studies-of-a-novel-non-centrosymmetric-chalcone-derivative-2e-3-4-fluorophenyl-1-4-1e-4-fluorophenyl-methylene-amino-phenyl-prop-2-en-1-one
#1
Shivaraj R Maidur, Parutagouda Shankaragouda Patil, Anusha Ekbote, Tze Shyang Chia, Ching Kheng Quah
In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P21 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and (1)H NMR spectroscopic techniques...
May 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28528093/kinetic-and-thermodynamic-compensation-a-current-and-practical-review-for-foods
#2
REVIEW
Alfonso Garvín, Raquel Ibarz, Albert Ibarz
Kinetic and thermodynamic compensations have been reported in many chemical, physical, biological and food processes. Kinetic compensation can be found for any process and when it takes place, it gives information about the reaction mechanism and whether the reaction is controlled by enthalpy or entropy. It consists of the linear relationship between the logarithm of the frequency factor (lnk0) and the activation energy (Ea), both previously obtained from the Arrhenius equation for different values of an environmental variable (e...
June 2017: Food Research International
https://www.readbyqxmd.com/read/28527885/maintenance-of-atp-homeostasis-triggers-metabolic-shifts-in-gas-fermenting-acetogens
#3
Kaspar Valgepea, Renato de Souza Pinto Lemgruber, Kieran Meaghan, Robin William Palfreyman, Tanus Abdalla, Björn Daniel Heijstra, James Bruce Behrendorff, Ryan Tappel, Michael Köpke, Séan Dennis Simpson, Lars Keld Nielsen, Esteban Marcellin
Acetogens are promising cell factories for producing fuels and chemicals from waste feedstocks via gas fermentation, but quantitative characterization of carbon, energy, and redox metabolism is required to guide their rational metabolic engineering. Here, we explore acetogen gas fermentation using physiological, metabolomics, and transcriptomics data for Clostridium autoethanogenum steady-state chemostat cultures grown on syngas at various gas-liquid mass transfer rates. We observe that C. autoethanogenum shifts from acetate to ethanol production to maintain ATP homeostasis at higher biomass concentrations but reaches a limit at a molar acetate/ethanol ratio of ∼1...
May 16, 2017: Cell Systems
https://www.readbyqxmd.com/read/28527738/life-cycle-assessment-of-sustainable-raw-material-acquisition-for-functional-magnetite-bionanoparticle-production
#4
Jhuma Sadhukhan, Nimisha Joshi, Mobolaji Shemfe, Jonathan R Lloyd
Magnetite nanoparticles (MNPs) have several applications, including use in medical diagnostics, renewable energy production and waste remediation. However, the processes for MNP production from analytical-grade materials are resource intensive and can be environmentally damaging. This work for the first time examines the life cycle assessment (LCA) of four MNP production cases: (i) industrial MNP production system; (ii) a state-of-the-art MNP biosynthesis system; (iii) an optimal MNP biosynthesis system and (iv) an MNP biosynthesis system using raw materials sourced from wastewaters, in order to recommend a sustainable raw material acquisition pathway for MNP synthesis...
May 17, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28527458/conformation-change-of-an-isotactic-poly-n-isopropylacrylamide-membrane-molecular-dynamics
#5
Irene Adroher-Benítez, Arturo Moncho-Jordá, Gerardo Odriozola
In this work, isotactic Poly (N-Isopropylacrylamide)-PNIPAM-in neat water and in electrolyte solutions is studied by means of molecular dynamics simulations. This is done for an infinitely diluted oligomer and for an assembly of several PNIPAM chains arranged into a planar membrane configuration with a core-shell morphology. We employed two different force fields, AMBER (assisted model building with energy refinement) and OPLS-AA (all atom - optimized potentials for liquid simulations) in combination with extended simple point charge water...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527457/role-of-quantum-coherence-in-shaping-the-line-shape-of-an-exciton-interacting-with-a-spatially-and-temporally-correlated-bath
#6
Rajesh Dutta, Kaushik Bagchi, Biman Bagchi
Kubo's fluctuation theory of line shape forms the backbone of our understanding of optical and vibrational line shapes, through such concepts as static heterogeneity and motional narrowing. However, the theory does not properly address the effects of quantum coherences on optical line shape, especially in extended systems where a large number of eigenstates are present. In this work, we study the line shape of an exciton in a one-dimensional lattice consisting of regularly placed and equally separated optical two level systems...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527450/on-the-accuracy-of-one-and-two-particle-solvation-entropies
#7
Benedict W J Irwin, David J Huggins
Evaluating solvation entropies directly and combining with direct energy calculations is one way of calculating free energies of solvation and is used by Inhomogeneous Fluid Solvation Theory (IFST). The configurational entropy of a fluid is a function of the interatomic correlations and can thus be expressed in terms of correlation functions. The entropies in this work are directly calculated from a truncated series of integrals over these correlation functions. Many studies truncate all terms higher than the solvent-solute correlations...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527441/an-assessment-of-low-lying-excitation-energies-and-triplet-instabilities-of-organic-molecules-with-an-ab-initio-bethe-salpeter-equation-approach-and-the-tamm-dancoff-approximation
#8
Tonatiuh Rangel, Samia M Hamed, Fabien Bruneval, Jeffrey B Neaton
The accurate prediction of singlet and triplet excitation energies is an area of intense research of significant fundamental interest and critical for many applications. Most calculations of singlet and triplet energies use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this work, we examine and critically assess an alternative method for predicting low-lying neutral excitations with similar computational cost, the ab initio Bethe-Salpeter equation (BSE) approach, and compare results against high-accuracy wavefunction-based methods...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527348/the-thermal-neutron-facility-hotnes-theoretical-design
#9
R Bedogni, A Pietropaolo, J M Gomez-Ros
HOTNES (HOmogeneous Thermal NEutron Source) is a thermal neutron irradiation facility with extended and very uniform irradiation area. A (241)Am-B radionuclide neutron source with nominal strenght 3.5×10(6) s(-1) is located on bottom of a large cylindrical cavity (30cm diameter, 70cm in height) delimited by polyethylene walls. The upper part of this volume (30cm diameter, 40cm in height) is used to irradiate samples. A polyethylene cylinder, acting as shadowing object, prevents fast neutrons to directly reach the irradiation volume...
May 4, 2017: Applied Radiation and Isotopes
https://www.readbyqxmd.com/read/28526979/the-probabilities-of-one-and-multi-track-events-for-modeling-radiation-induced-cell-kill
#10
Uwe Schneider, Fabiano Vasi, Jürgen Besserer
In view of the clinical importance of hypofractionated radiotherapy, track models which are based on multi-hit events are currently reinvestigated. These models are often criticized, because it is believed that the probability of multi-track hits is negligible. In this work, the probabilities for one- and multi-track events are determined for different biological targets. The obtained probabilities can be used with nano-dosimetric cluster size distributions to obtain the parameters of track models. We quantitatively determined the probabilities for one- and multi-track events for 100, 500 and 1000 keV electrons, respectively...
May 19, 2017: Radiation and Environmental Biophysics
https://www.readbyqxmd.com/read/28526865/realization-of-large-energy-proportion-in-the-central-lobe-by-coherent-beam-combination-based-on-conformal-projection-system
#11
Dong Zhi, Zhixin Zhang, Yanxing Ma, Xiaolin Wang, Zilun Chen, Wuming Wu, Pu Zhou, Lei Si
In this paper, we experimentally validate a tiled-aperture conformal projection system with the largest array filling factor and element beam truncation factor to the best of our knowledge. The conformal projection system, which is made up of a hexagonal adaptive fiber-optics collimator (AFOC) array with the proximate ideal intensity distributions, is fabricated and the performance of output beam is tested and evaluated properly and carefully. Both of the active phase-locking control and precise tip-tilt control are implemented successfully in the CBC of the hexagonal seven-beam-array...
May 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28526795/exploring-a-possible-link-between-the-intestinal-microbiota-and-feed-efficiency-in-pigs
#12
Ursula M McCormack, Tânia Curião, Stefan G Buzoianu, Maria L Prieto, Tomas Ryan, Patrick Varley, Fiona Crispie, Elizabeth Magowan, Barbara U Metzler-Zebeli, Donagh Berry, Orla O'Sullivan, Paul D Cotter, Gillian E Gardiner, Peadar G Lawlor
Feed efficiency (FE) is critical in pig production for both economic and environmental reasons. As the intestinal microbiota plays an important role in energy harvest, it is likely to influence FE. Our aim was therefore to characterize the intestinal microbiota of pigs ranked as low, medium and high residual feed intake (RFI; a metric for FE), where genetic, nutritional and management effects were minimized, in order to explore a possible link between the intestinal microbiota and FE. Eighty one pigs were ranked on RFI between weaning and day 126 post-weaning, and 32 were selected as the extremes in RFI (12 low, 10 medium, 10 high)...
May 19, 2017: Applied and Environmental Microbiology
https://www.readbyqxmd.com/read/28526130/poly-amido-amine-and-calcium-phosphate-nanocomposite-remineralization-of-dentin-in-acidic-solution-without-calcium-phosphate-ions
#13
Kunneng Liang, Han Zhou, Michael D Weir, Chongyun Bao, Mark A Reynolds, Xuedong Zhou, Jiyao Li, Hockin H K Xu
OBJECTIVE: Patients with dry mouth often have an acidic oral environment lacking saliva that provides calcium (Ca) and phosphate (P) ions. However, there has been no study on dentin remineralization by placing samples in an acidic solution without Ca and P ions. Previous studies used saliva-like solutions with neutral pH and Ca and P ions. Therefore, the objective of this study was to investigate a novel method of combining poly(amido amine) (PAMAM) with a composite of nanoparticles of amorphous calcium phosphate (NACP) on dentin remineralization in an acidic solution without Ca and P ions for the first time...
May 16, 2017: Dental Materials: Official Publication of the Academy of Dental Materials
https://www.readbyqxmd.com/read/28525832/fabrication-of-porous-nanosheets-assembled-from-nico2o4-nio-electrode-for-electrochemical-energy-storage-application
#14
Chao Wei, Ying Huang, Menghua Chen, Jing Yan, Wen Yao, Xuefang Chen
In this work, The NiCo2O4/NiO electrode materials are successfully synthesized via hydrothermal and following calcination approach. Due to the distinctive porous nanosheets assembled structure through controlling effectively the feeding amount of HMT, the NiCo2O4/NiO electrode possesses excellent specific surface area and reasonable pore size distribution, which hence minimizes the intrinsic electrode resistance and improves the morphology and structure stability. Therefore, the NiCo2O4/NiO electrode delivers a superior specific capacitance (Csp) (992...
May 12, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28525806/a-novel-porphyrin-based-molecular-probe-zntcppspm4-with-catalytic-stabilizing-and-chiroptical-diagnostic-power-towards-dna-b-z-transition
#15
Chiara M A Gangemi, Alessandro D'Urso, Gaetano A Tomaselli, Nina Berova, Roberto Purrello
In this work we have designed a new zinc(II) porphyrin with four spermines conjugate in the meso positions, meso-tetrakis-(4-carboxysperminephenyl)porphyrin, ZnTCPPSpm4) with the aim of acting as a chiroptical probe for the Z-form of DNA, a high energy transient conformation of DNA. In addition to monitor by Electronic Circular Dichroism chiroptical response the formation of Z-DNA in the presence of micromolar concentration of spermine, this porphyrin based molecular probe is also able to catalyze and stabilize this important DNA structure...
May 14, 2017: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/28525391/titanium-dioxide-nanowire-sensor-array-integration-on-cmos-platform-using-deterministic-assembly
#16
Oren Gall, Xiahua Zhong, Daniel Schulman, Myungkoo Kang, Ali Razavieh, Theresa Mayer
Nanosensor arrays have recently received significant attention due to their utility in a wide range of applications, including gas sensing, fuel cells, internet of things (IoT), and portable health monitoring systems. Less attention has been given to the production of sensor platforms in the µW range for ultra-low power applications. Here, we discuss how to scale the nanosensor energy demand by developing a process for integration of nanowire sensing arrays on a monolithic CMOS chip. This work demonstrates an off-chip nanowire fabrication method; subsequently nanowires link to a fused SiO2 substrate using electric-field assisted directed assembly...
May 19, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28524924/a-theoretical-study-on-the-mechanistic-highlights-behind-the-br%C3%A3-nsted-acid-dependent-mer-fac-isomerization-of-homoleptic-carbenic-iridium-complexes-for-pholeds
#17
Tobias Setzer, Christian Lennartz, Andreas Dreuw
Recently, a successful Brønsted-acid mediated geometric isomerization of the meridional homoleptic carbenic iridium(iii) complexes tris-(N-phenyl,N-methyl-benzimidazol-2-yl)iridium(iii) (1) and tris-(N-phenyl,N-benzyl-benzimidazol-2-yl)iridium(iii) (2) into their facial form has been reported. In the present work the pronounced acid-dependency of this particular isomerization procedure is revisited and additional mechanistic pathways are taken into account. Moreover, the acid-induced material decomposition is addressed...
May 19, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28524913/periodic-oscillation-of-ion-conduction-of-nanofluidic-diodes-using-a-chemical-oscillator
#18
Huacheng Zhang, Jue Hou, Ranwen Ou, Yaoxin Hu, Huanting Wang, Lei Jiang
Periodic ion-conduction oscillation of biological ion channels in a living system is essential for numerous life processes. Here we report an oscillatory nanofluidic system that can self-regulate its ion-conduction states under constant conditions. The oscillatory nanofluidic system is constructed by integrating a chemical oscillator into an artificial single nanochannel system. Oscillating chemical reactions of the pH oscillator carried out inside the nanochannel are used to switch the surface properties of the channel between highly and lowly charged states, thus realizing an autonomous, continuous and periodic oscillation of the ion conductance of the channel between high and low ion-conduction states...
May 19, 2017: Nanoscale
https://www.readbyqxmd.com/read/28524664/nam-tms-mechanism-of-%C3%AE-amino-acid-n-carboxyanhydride-polymerization-a-dft-study
#19
Tianwen Bai, Jun Ling
The normal amine mechanism via proton transferring route (NAM-H) is widely accepted for synthesis of polypeptides with nonionic initiators. Besides proton, trimethylsilyl (TMS) group transferring process has been found in living/controlled polymerization initiated by N-TMS amine in experiments but the corresponding mechanism has never been proposed yet. In this work, we employed density functional theory (DFT) with solvation model to investigate the details of TMS-transfer mechanism, defined as NAM-TMS, for ring-opening polymerization of α-amino acid N-carboxyanhydride...
May 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28524252/in-vivo-noninvasive-analysis-of-graphene-nanomaterial-pharmacokinetics-using-photoacoustic-flow-cytometry
#20
Dmitry A Nedosekin, Jacqueline Nolan, Chengzhong Cai, Shawn E Bourdo, Zeid Nima, Alexandru S Biris, Vladimir P Zharov
Graphene-based nanomaterials (GBNs) are quickly revolutionizing modern electronics, energy generation and storage, clothing and biomedical devices. Due to GBN's variety of physical and chemical parameters that define their toxicity and their aggregation in suspension, interpreting its toxicology without accurate information on graphene's distribution and behavior in live organisms is challenging. In this work, we present a laser-based optical detection methodology for noninvasive detection and pharmacokinetics analysis of GBNs directly in blood flow in mice using in vivo photoacoustic (PA) flow cytometry (PAFC)...
May 19, 2017: Journal of Applied Toxicology: JAT
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