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https://www.readbyqxmd.com/read/28731770/transient-magnetophotoinduced-absorption-studies-of-photoexcitations-in-%C3%AF-conjugated-donor-acceptor-copolymers
#1
Uyen N V Huynh, Tek P Basel, Eitan Ehrenfreund, Gang Li, Yang Yang, S Mazumdar, Z Valy Vardeny
We have utilized a plethora of transient and steady state optical and magneto-optical spectroscopies in a broad spectral range (0.25-2.5 eV) for elucidating the primary and long-lived photoexcitations in a low band-gap π-conjugated donor-acceptor (DA) copolymer used for efficient photovoltaic solar cells. We show that both singlet excitons (SE) and intrachain triplet-triplet (TT) pairs are photogenerated in the DA-copolymer chains. From the picosecond transient magnetic field response of these species we conclude that the SE and TT spin states are coupled...
July 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28731732/observation-of-flat-electron-temperature-profiles-in-the-lithium-tokamak-experiment
#2
D P Boyle, R Majeski, J C Schmitt, C Hansen, R Kaita, S Kubota, M Lucia, T D Rognlien
It has been predicted for over a decade that low-recycling plasma-facing components in fusion devices would allow high edge temperatures and flat or nearly flat temperature profiles. In recent experiments with lithium wall coatings in the Lithium Tokamak Experiment (LTX), a hot edge (>200  eV) and flat electron temperature profiles have been measured following the termination of external fueling. Reduced recycling was demonstrated by retention of ∼60% of the injected hydrogen in the walls following the discharge...
July 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28731683/synthesis-and-optical-properties-of-cu6e6-snph-2-pph2et-6-e-s-se-te-cluster-molecules
#3
Andreas Eichhöfer, Michael Kühn, Sergei Lebedkin, Max Kehry, Manfred M Kappes, Florian Weigend
A homologous series of three copper-tin-chalcogenide cluster molecules [Cu6E6(SnPh)2(PPh2Et)6] (E = S, Se, Te) was synthesized by reactions of CuO(O)CCH3 and PhSnCl3 with E(SiMe3)2 in the presence of PPh2Et. The cluster cage structures are similar, with slight differences in the bridging modes of the respective chalcogenide ligands E. The onset of the optical absorption displays a significant decrease of ca. 1.1 eV on going from sulfur to tellurium. The differences in bonding and electronic excitations can be rationalized by DFT and TDDFT calculations...
July 21, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28731338/tunable-magnetism-and-extraordinary-sunlight-absorbance-in-indium-triphosphide-monolayer
#4
Naihua Miao, Bin Xu, Nicholas C Bristowe, Jian Zhou, Zhimei Sun
Atomically thin two-dimensional (2D) materials have received considerable research interest due to their extraordinary properties and promising applications. Here we predict the mono-layered indium triphosphide (InP3) as a new semiconducting 2D material with a range of favourable functional properties by means of ab initio calculations. The 2D InP3 crystal shows high stability and promise of experimental synthesis. It possesses an indirect band-gap of 1.14 eV and a high electron mobility of 1919 cm(2)V(-1)s(-1), which can be strongly manipulated with applied strain...
July 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28731317/air-stable-self-bleaching-electrochromic-device-based-on-viologen-and-ferrocene-containing-triflimide-redox-ionic-liquids
#5
Bruno Gélinas, Dyuman Das, Dominic Rochefort
We demonstrate an electrochromic device with self-bleaching ability that uses ethyl viologen- ([EV](2+)) and ferrocene-based redox ionic liquids ([FcNTf](-)) as the electroactive species. These electroactive compounds are insensitive to atmospheric O2 and H2O in both their oxidized and reduced states once dissolved in a typical ionic liquid electrolyte ([BMIm][NTf2]), allowing for the device to be assembled outside a glovebox without any encapsulation. This device could generate a deep blue color by applying a 2...
July 21, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28731119/non-invasively-improving-the-schottky-barriers-of-metal-mos2-interfaces-effects-of-atomic-vacancies-in-a-bn-buffer-layer
#6
Jie Su, Liping Feng, Siyang Liu, Zhengtang Liu
Using first-principles calculations within density functional theory, vacancies in the BN buffer layer have been predicted to improve the Schottky barrier of the metal-MoS2 interface without deteriorating the intrinsic properties of the MoS2 layer. Here, the effects of concentrations, sizes and types of vacancies on the contact properties of metal/BN-MoS2 sandwich interfaces are comparatively studied. The results show that vacancies in the BN buffer layer not only don't deteriorate the charge scatterings and electronic properties of the MoS2 layer at the metal/BN-MoS2 interface, but also improve the charge density and contact resistance between the metal surface and the BN layer...
July 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28730215/energetics-and-diffusion-of-liquid-water-and-hydrated-ions-through-nanopores-in-graphene-ab-initio-molecular-dynamics-simulation
#7
Raúl Guerrero-Avilés, Walter Orellana
The energetics and diffusion of water molecules and hydrated ions (Na(+), Cl(-)) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations. Pores of about 0.8 nm in diameter with different pore-edge passivations, with (H) and (O, H) atoms, were considered. Our MD simulations show a water flux through the hydroxylated pores of about one H2O molecule every three picoseconds, in close agreement with recent experiments that estimated a water flux of three molecules per picosecond through pores of ∼1 nm...
July 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28727490/comparison-of-the-release-of-micrornas-and-extracellular-vesicles-from-platelets-in-response-to-different-agonists
#8
Ashley R Ambrose, Mohammed A Alsahli, Sameer A Kurmani, Alison H Goodall
On activation platelets release microRNAs and extracellular vesicles (EV) into circulation. The release of EV from platelets has been shown to be dependent on the agonist; in this study, we investigated whether the microRNA profile or EV released from platelets was also agonist specific. Washed platelets from healthy subjects were maximally stimulated with agonists specific for the receptors for collagen (Glycoprotein VI (GPVI)), thrombin (PAR1/PAR4), or ADP (P2Y1/P2Y12) with/without inhibiting secondary mediators, using aspirin to block cyclooxygenase-1 and apyrase to remove ADP...
July 20, 2017: Platelets
https://www.readbyqxmd.com/read/28727178/tailored-band-gaps-in-sulphur-and-nitrogen-containing-porous-donor-acceptor-polymers-snps
#9
Dana Schwarz, Yaroslav S Kochergin, Amitava Acharja, Arun Ichangi, Maksym V Opanasenko, Jiří Čejka, Uwe Lappan, Pal Arki, Junjie He, Johannes Schmidt, Petr Nachtigall, Arne Thomas, Michael Janus Bojdys
Donor-acceptor dyads hold the key to tuning of electrochemical properties and enhanced mobility of charge carriers, yet their incorporation into a heterogeneous polymer network proves difficulty due to the fundamentally different chemistry of the donor- and acceptor-subunits. We present a family of sulphur and nitrogen containing porous polymers (SNPs) that are obtained via Sonogashira-Hagihara cross-coupling and that combine electron-withdrawing triazine (C3N3) and electron donating, sulphur-containing linkers...
July 20, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28727120/economic-selection-indexes-for-hereford-and-braford-cattle-raised-in-southern-brazil
#10
R F Costa, B B M Teixeira, M J Yokoo, F F Cardoso
Economic selection indexes (EI) are considered the best way to select the most profitable animals for specific production systems. Nevertheless, in Brazil, few genetic evaluation programs deliver such indexes to their breeders. The aims of this study were to determine the breeding goals (BG) and economic values (EV, in US$) for typical beef cattle production systems in southern Brazil, to propose EI aimed to maximize profitability, and to compare the proposed EI with the currently used empirical index. Bioeconomic models were developed to characterize 3 typical production systems, identifying traits of economic impact and their respective EV...
July 2017: Journal of Animal Science
https://www.readbyqxmd.com/read/28726931/electron-transfer-reactions-of-halogenated-electrophiles-a-different-look-into-the-nature-of-halogen-bonding
#11
Sergiy V Rosokha
The rates of oxidation of ferrocene derivatives by brominated molecules R-Br (CBr3CN, CBr4, CBr3NO2, CBr3COCBr3, CBr3CONH2, CBr3F, and CBr3H) were consistent with the predictions of the outer-sphere dissociative electron-transfer theory. The similar redox-reactions of the R-Br electrophiles with the typical halogen-bond acceptors tetramethyl-p-phenylenediamine (TMPD) or iodide were much faster than calculated using the same model. The fast redox-processes in these systems were related to the involvement of the transient halogen-bonded [R-Br, TMPD] or [R-Br, I(-)] complexes in which barriers for electron transfer were lowered by the strong electronic coupling of reactants...
July 20, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28726890/dynamics-and-resonances-of-the-h-2-s-ch-x-1-%C3%AE-reaction-in-the-electronic-ground-state-a-detailed-quantum-wavepacket-study
#12
P Sundaram, V Manivannan, R Padmanaban
Initial state-selected and energy resolved channel-specific reaction probabilities, integral cross sections and thermal rate constants of the H((2)S) + CH(+)(X(1)Σ(+)) reaction are calculated within the coupled states approximation by a time-dependent wave packet propagation method. The new ab initio global potential energy surface (PES) of the electronic ground state (1 (2)A') of the system, recently reported by Li et al. [J. Chem. Phys., 2015, 142, 124302], is employed for this purpose. All partial wave contributions up to the total angular momentum J = 60 are considered to obtain the converged integral reaction cross section up to a collision energy of 1...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28726864/bn-nanoflake-quantum-dot-arrays-structural-stability-and-electronic-and-half-metallic-properties
#13
R Hu, Z H Zhang, Z Q Fan
New one-dimensional (1D) crystals, 1D quantum-dot arrays(1D QDAs), are proposed and constructed by an ordered arrangement of zigzag-edged triangular h-BN nanoflakes. Their geometrical stability is confirmed by the calculated binding energy, phonon dispersion and molecular dynamics simulation. These 1D QDAs demonstrate different quantum confinement effects on electronic and half-metallic properties due to different linking modes. For example, in the nonmagnetic state, different 1D QDAs are predicted to be semiconductors or metals remarkably depending on their linking manner, whereas in the ferromagnetic state, they are found to be all prominent half-metals but with greatly different gaps from ∼0...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28726858/pumping-and-probing-vibrational-modulated-coupled-electronic-coherence-in-hcn-using-short-uv-fs-laser-pulses-a-2d-quantum-nuclear-dynamical-study
#14
S van den Wildenberg, B Mignolet, R D Levine, F Remacle
The coupled electronic-nuclear coherent dynamics induced by a short strong VUV fs pulse in the low excited electronic states of HCN is probed by transient absorption spectroscopy with a second weaker fs UV pulse. The nuclear time-dependent Schrodinger equation is solved on a 2D nuclear grid with several electronic states with a Hamiltonian including the dipole coupling to the pump and the probe electric fields. The two internal nuclear coordinates describe the motion of the light H atom. There is a band of several excited electronic states at about 8 eV above the ground state (GS) that is transiently accessed by the pump pulse...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28726300/colossal-stability-of-gas-phase-tri-anions-the-concept-of-super-pnictogens
#15
Tianshan Zhao, Jian Zhou, Qian Wang, Puru Jena
Multiply charged negative ions are ubiquitous in nature. In crystals, they are stable due to charge compensating cations while in solutions, solvent molecules protect them; but they are rarely stable in the gas phase due to strong electrostatic repulsion between the extra electrons. Understanding their stability without the influence of the environment, therefore, has been of great interest to scientists for decades. While much of the past work has focused on the di-anions, work on triply charged negative ions is sparse and the search for the smallest stable tri-anion against spontaneous electron emission or fragmentation continues...
July 20, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28725885/an-axis-specific-rotational-rainbow-in-the-direct-scatter-of-formaldehyde-from-au-111-and-its-influence-on-trapping-probability
#16
G Barratt Park, Bastian C Krüger, Sven Meyer, Alexander Kandratsenka, Alec M Wodtke, Tim Schäfer
The conversion of translational to rotational motion often plays a major role in the trapping of small molecules at surfaces, a crucial first step for a wide variety chemical processes that occur at gas-surface interfaces. However, to date most quantum-state resolved surface scattering experiments have been performed on diatomic molecules, and little detailed information is available about how the structure of nonlinear polyatomic molecules influences the mechanisms for energy exchange with surfaces. In the current work, we employ a new rotationally resolved 1 + 1' resonance-enhanced multiphoton ionization (REMPI) scheme to measure the rotational distribution in formaldehyde molecules directly scattered from the Au(111) surface at incidence kinetic energies in the range 0...
July 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28725005/endothelial-dysfunction-in-severe-preeclampsia-is-mediated-by-soluble-factors-rather-than-extracellular-vesicles
#17
Michelle O'Brien, Dora Baczyk, John C Kingdom
In severe early-onset preeclampsia (sPE) the placenta releases soluble angiogenesis-regulating proteins, trophoblast-derived fragments, and extracellular vesicles (EVs). Their relative importance in disease pathogenesis is not presently understood. We explanted placental villi from healthy and sPE women then separated the media into: total-conditioned, EV-depleted and EV-enriched media. Three fractions were compared for; angiogenic protein secretion by ELISA, angiogenic and inflammation gene mRNA expression and leukocyte adhesion assay...
July 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28724943/aim2-inflammasome-mediated-pyroptosis-in-enterovirus-a71-infected-neuronal-cells-restricts-viral-replication
#18
Thinesshwary Yogarajah, Kien Chai Ong, David Perera, Kum Thong Wong
Encephalomyelitis is a well-known complication of hand, foot, and mouth disease (HFMD) due to Enterovirus 71 (EV71) infection. Viral RNA/antigens could be detected in the central nervous system (CNS) neurons in fatal encephalomyelitis but the mechanisms of neuronal cell death is not clearly understood. We investigated the role of absent in melanoma 2 (AIM2) inflammasome in neuronal cell death, and its relationship to viral replication. Our transcriptomic analysis, RT-qPCR, Western blot, immunofluorescence and flow cytometry studies consistently showed AIM2 gene up-regulation and protein expression in EV-A71-infected SK-N-SH cells...
July 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28724899/carrier-dynamics-of-mn-induced-states-in-gan-thin-films
#19
Yu-Ting Chen, Chi-Yuan Yang, Po-Cheng Chen, Jinn-Kong Sheu, Kung-Hsuan Lin
GaN-based materials are widely used for light emission devices, but the intrinsic property of wide bandgap makes it improper for photovoltaic applications. Recently, manganese was doped into GaN for absorption of visible light, and the conversion efficiency of GaN-based solar cells has been greatly improved. We conducted transient optical measurements to study the carrier dynamics of Mn-doped GaN. The lifetime of carriers in the Mn-related intermediate bands (at 1.5 eV above the valence band edge) is around 1...
July 19, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28724285/elucidating-potential-energy-surfaces-for-singlet-o2-reactions-with-protonated-deprotonated-and-di-deprotonated-cystine-using-a-combination-of-approximately-spin-projected-density-functional-theory-and-guided-ion-beam-mass-spectrometry
#20
Wenchao Lu, I-Hsien Midas Tsai, Yan Sun, Wenjing Zhou, Jianbo Liu
The reactivity of cystine towards electronically excited singlet O2 (a(1)Δg) has been long debated, despite the fact that most organic disulfides are susceptible to oxidation by singlet O2. We report a combined experimental and computational study on reactions of singlet O2 with gas-phase cystine at different ionization and hydration states, aimed to determine reaction outcomes, mechanisms and potential energy surfaces. Ion-molecule collisions of protonated and di-deprotonated cystine ions with (1)O2, in both the absence and the presence of a water ligand, were measured over a center-of-mass collision energy (Ecol) range from 0...
July 20, 2017: Journal of Physical Chemistry. B
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