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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/27922728/laser-alloying-of-co-nanorods-and-al-nanoparticles-in-liquid
#1
Ilya Andreevich Sukhov, Ekaterina Vladimirovna Barmina, Georgy Airatovich Shafeev, Guillaume Viau
Experimental results are presented on laser alloying of Co nanorods with Al spherical nanoparticles by laser exposure of their mixture in liquid ethanol. It is demonstrated that the initial morphology of nanoparticles is modified with time of laser exposure. Co nanorods are transformed into Co nanospheres covered by a layer of Al. The evolution of the size distribution function is studied with the time of laser exposure. The average size of nanoparticles has a maximum level with corresponding optimal irradiation time...
December 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27922206/towards-understanding-the-solvent-dynamic-control-of-the-transport-and-heterogeneous-electron-transfer-processes-in-ionic-liquids
#2
Mohsin Ahmad Bhat, Pravin P Ingole, Hyacinthe Randriamahazaka
Impact of temperature induced solvent dynamic changes on the diffusion coefficient and standard rate constant (k0) for heterogeneous electron transfer (ET) of ethylferrocene (EFc) in 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), was investigated. The results were analyzed to understand the impact of the solvent dynamic control, solute-solvent interactions, and solvent friction on the transport of redox probes and k0. Concentration dependency of diffusion coefficient for EFc in [BMIM][PF6] was observed...
December 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27921368/competing-mechanisms-in-the-acetaldehyde-functionalization-of-positively-charged-hydrogenated-silicene
#3
Li-Kun Yang, Xia-Guang Zhang, Fang-Zu Yang, De-Yin Wu, Zhong-Qun Tian, Xiang-Yang Liu
Density functional theory calculations have been used to elucidate the mechanism of the addition reaction of acetaldehyde to the positively charged hydrogenated silicene (H-silicene). We find that the positively charged H-silicene plane could be partially restructured to form a vacant Si site, enabling a further nucleophilic addition reaction. After acetaldehyde molecule attached to the H-silicene plane, two competing pathways are involved in hydrogen abstraction process: a random reaction mechanism and a chain reaction mechanism...
December 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27917583/electronic-spectroscopy-of-methylcyanodiacetylene-ch3-c5-n
#4
Michał Turowski, Urszula Szczepaniak, Thomas Custer, Marcin Gronowski, Robert Kołos
The results of a study devoted to the electronic spectroscopy of gaseous, solid, and cryogenic matrix-isolated methylcyanodiacetylene (CH3 C5 N) are reported. UV absorption and optical phosphorescence spectra of the compound are described here for the first time, and the corresponding vibronic assignments are proposed. UV absorption, studied directly or through the excitation of phosphorescence, revealed the B˜  (1) E--X˜  (1) A1 system, very weak A˜  (1) A2 -X˜  (1) A1 bands, and a strong, broad absorption feature, tentatively identified as D˜  (1) E-X˜  (1) A1 ...
December 5, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27902871/multicolor-tuning-in-room-temperature-self-activated-ca2nb2o7-submicroplates-by-lanthanide-doping
#5
Jun-Cheng Zhang, Yan-Jie Liu, Xu Yan, Hong-Di Zhang, Jun Zhang, Xiao-Xiong Wang, Wen-Peng Han, Yun-Ze Long, Xin-Yuan Sun
Self-activated phosphors are capable of generating optical emissions from the internal ion groups of host lattice before externally introducing luminescent ions. However, numerous self-activated phosphors only show luminescence at low temperature due to the thermally-activated energy migration among ion groups at room temperature, severely confining their application conditions. In this letter, we propose a strategy to converting the low-temperature luminescence to a room-temperature one through changing the synthesis conditions to induce structural distortions and thus to limit energy migration...
November 30, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27898197/site-specific-reactivity-of-ethylene-at-distorted-dangling-bond-configurations-on-si-001
#6
Josua Pecher, Gerson Mette, Michael Dürr, Ralf Ewald Tonner
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help to understand the influence of surface defects and precoverage on the reactivity of organic molecules on semiconductor surfaces in general. Our results show that the reactivity on surface dimers fully enclosed by hydrogen covered atoms is essentially unchanged compared to the clean surface...
November 29, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27898184/intrinsic-kinetics-for-dimethyl-ether-synthesis-from-plasma-activation-co2-hydrogenation-over-cu-fe-ce-hzsm-5
#7
Tongming Su, Xinhui Zhou, Zuzeng Qin, Hongbing Ji
The CO2 was activated in a plasma reactor followed by hydrogenation over the Cu-Fe-Ce/HZSM-5 catalyst, and the intrinsic kinetics of the plasma-catalytic process were studied. Compared with the CO2 hydrogenation using the Cu-Fe-Ce/HZSM-5 alone, the CO2 conversion and the dimethyl ether (DME) selectivity for the plasma-catalytic process were increased by 16.3%, and 10.1%, respectively, indicating the CO2 was activated by the plasma and promoted the CO2 hydrogenation. The intrinsic kinetics study shown that the activation energies of the methanol synthesis, the reverse water-gas shift reaction, and the methanol dehydration to DME were 149...
November 29, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27897377/a-sequential-recognition-for-zinc-ion-and-pyrophosphate-based-on-a-terpyridine-derivative-functionalized-single-nanochannel
#8
Yuqi Zhang, Ru Zhou, Zhiju Zhao, Xiang-Yu Kong, Ganhua Xie, Qian Liu, Pei Li, Zhen Zhang, Kai Xiao, Zhengping Liu, Liping Wen, Lei Jiang
A highly selective recognition system for Zinc (II) ion and pyrophosphate (PPi) has been constructed using a N'-(4-((2,2':6',2″-terpyridine)-4-yl)benzyl)ethane-1,2-diamine (TPYD) functionalized single conical nanochannel by covalent attachment. The immobilized TPYD acted as a specific coordination site for Zn2+ to form TPYD-Zn2+ complexes over other metal ions, and subsequently, the resulted Zn2+-coordinated nanochannel could be employed as selective recognition elements for PPi ion based on the coordination reaction between hydroxyl oxygen of PPi and Zn2+...
November 29, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27880857/conformational-flexibility-of-limonene-oxide-studied-by-microwave-spectroscopy
#9
Juan Jesus Lopez Gonzalez, María Mar Quesada-Moreno, Juan Ramón Avilés-Moreno, Thérèse R Huet, M Eugenia Sanz, Donatella Loru, Natasha Jarman
Monoterpenoids are biogenic volatile organic compounds (BVOCs) that play a major role in atmospheric chemistry, participating in the formation of aerosols. In this work, the monoterpenoid R-(+)-limonene oxide (C₁₀H₁₆O) has been characterized in the gas phase by Fourier transform microwave spectroscopy in a supersonic jet. Five conformers of limonene oxide, four equatorial and one axial considering the configuration of the isopropenyl group, have been unambiguously identified from the analysis of the rotational spectrum...
November 23, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27875014/a-viologen-perylenediimide-conjugate-as-an-efficient-base-sensor-with-solvochromic-property
#10
Debapratim Das, Bapan Pramanik, Julfikar Hassan Mondal, Nilotpal Singha, Sahnawaz Ahmed, Jyotirmayee Mohanty
A viologen-perylenediimide conjugate, termed as PDEV, is prepared for efficient base sensing. The conjugate is showing solvatochromic behavior as well. The base-sensitivity of viologen is purposefully coupled with the emission property of perylenediimide (PDI) in order to lower the detection limit. PDEV has shown base sensing ability in the ppb level which is at least three orders of magnitude lower than the previously reported sensors. The probe is sensitive toward solvent polarity and generates different shades of colors based on the polarity of the medium (solvent)...
November 22, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27875011/characterization-of-tin-ethylene-glycol-solar-nanofluids-synthesized-by-laser
#11
Omar Torres-Mendieta, Rosa Mondragron, Verónica Puerto-Belda, Omel Mendoza-Yero, Jesús Lancis, J Enrique Bolivar, Gladys Mínguez-Vega
Solar energy is extended over wide geographical areas and is becoming an essential tool to keep the ever-increasing demand of energy with minimal environmental impact. A solar nanofluid is a novel solar receiver concept for efficient harvesting of solar radiation based on volumetric absorption of directly irradiated nanoparticles in a heat transfer fluid. Herein, the fabrication of a solar nanofluid by pulsed laser ablation in liquids was explored. This study was conducted with the ablation of bulk tin immersed in ethylene glycol with a femtosecond laser...
November 22, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27870532/distinguishing-the-protonation-state-of-the-histidine-ligand-to-the-oxidized-iron-sulfur-cluster-from-the-mitoneet-family-of-proteins
#12
Ashlyn M Koval, Benjamin R Jagger, Ralph Allen Wheeler
The iron-sulfur cluster located in the recently discovered human mitoNEET protein (and related proteins) is structurally similar to the more well-known ferredoxin and Rieske clusters. Although its biological function is uncertain, the iron-sulfur cluster in mitoNEET has been proposed to undergo proton coupled electron transfer involving the histidine ligand to the cluster. The cluster is also released from the protein at low pH. This contribution reports density functional calculations to model the structures, vibrations, and Heisenberg coupling constants (J) for high-spin (HS), broken symmetry (BS) singlet, and extended broken symmetry (EBS) singlet states of the oxidized iron-sulfur cluster from mitoNEET...
November 21, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27869349/high-resolution-raman-spectroscopies-for-the-nanostructural-characterization-of-explosive-nano-diamond-precursors
#13
Tanja Deckert-Gaudig, Vincent Pichot, Denis Spitzer, Volker Deckert
The specific attributes of nanodiamonds have attracted increasing interest for electronics or biomedical applications. An efficient synthetic route towards nanodiamonds is via detonation of hexolite (i.e. a mixture of TNT and RDX). In particular detonation of hexolite crystallized by spray flash evaporation (SFE), yields extremely small diamonds (< 4 nm). To unravel the detonation mechanism, a structural characterization of the explosives is required but challenging due to their thermal instability. We demonstrate a combination of conventional Raman spectroscopy and tip-enhanced Raman spectroscopy (TERS) for resolving morphological and structural differences of differently prepared hexolite nanocomposites...
November 21, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27860151/high-temperature-hydrogen-storage-of-multiple-molecules-theoretical-insights-from-metalated-catechols
#14
Ehud Tsivion, Srimukh Prasad Veccham, Martin Head-Gordon
Insertion of open metal sites (OMS) into metal-organic frameworks (MOFs) is a promising strategy for preparation of physical adsorbents that enable H2 storage at room temperatures. Density functional theory (DFT) calculations are reported on a promising paradigm for adsorption of multiple hydrogen molecules to a single OMS attached to a MOF linker via a catechol or thiocatechol. The interactions between adsorbed H2 and the OMS are characterized with special attention to their degrees of freedom and thermal properties...
November 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27860105/dehydrogenation-properties-of-fe-fe-c-and-fe-mg-additives-loaded-magnesium-hydride
#15
Pukazhselvan D, Narendar Nasani, Tao Yang, Igor Bdikin, Andrei V Kovalevsky, Duncan Paul Fagg
This study highlights that Fe additive offers better catalytic properties than carbon, Fe-C (iron carbide/carbon composites) and Fe-Mg (Mg2FeH6) additives for the low temperature dehydrogenation of magnesium hydride. In-situ XRD study proves the formation of Mg2FeH6 phase in the iron additive loaded MgH2. Nonetheless, DSC study suggests that this Mg2FeH6 phase does not present any catalytic influence for MgH2. On the other hand, the composite system Mg2FeH6/MgH2 shows significantly improved dehydrogenation properties even in absence of further additives...
November 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27860039/linking-diffusion-viscosity-decoupling-and-jump-dynamics-in-a-hydroxyl-functionalized-ionic-liquid-realization-of-microheterogeneous-nature-of-the-medium
#16
Sudhir Kumar Das, Debashis Majhi, Prabhat Kumar Sahu, Moloy Sarkar
Analysis of time-resolved fluorescence anisotropy data in light of the Stokes-Einstein-Debye hydrodynamic description reveals significant decoupling of rotational motion of the solute and the viscosity of the medium for a hydroxyl-functionalized ionic liquid (IL). This behavior and NMR experiments indicate that the hydroxyl-functionalized IL is more heterogeneous than other structurally similar ILs. Considering that recent theoretical investigations have demonstrated that the jump dynamics and hydrogen-bond fluctuations are closely related in viscous media, in such a case the hydrodynamic description can provide inconsistent results, and the present inapplicability of the hydrodynamics description in explaining solute rotation in a viscous hydroxyl-functionalized IL perhaps provides experimental support to the role of orientational jumps and hydrogen bond formation in that event...
November 17, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27865051/the-role-of-entropy-in-nanoparticle-agglomeration
#17
Enno Kätelhön, Stanislav V Sokolov, Thomas R Bartlett, Richard G Compton
Agglomeration processes in non-interacting particle systems can be understood from a thermodynamic point of view. If the enthalpy of agglomeration is negligible, the distribution of agglomeration states adopts the state of highest entropy. Herein, we provide the exact analytical solution to the mole fractions of agglomerates comprising i monomers, xi =2(-i) .
November 16, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27865042/dopant-catalyzed-singlet-exciton-fission
#18
Mateusz Snamina, Piotr Petelenz
In acene-based molecular crystals, singlet exciton fission occurs through superexchange mediated by two virtual charge-transfer states. Hence, it is sensitive to their energies, which depend on the local environment. The crucial point is the balance between the charge-quadrupole interactions within the pair of molecules directly involved in the process and those with the surrounding crystal matrix, which are governed by local symmetry and may be influenced by breaking this symmetry. This happens, for example, in the vicinity of a vacancy or an impurity and in the latter case is complemented by polarization energy and potentially by dipolar contributions...
November 16, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27860172/high-purity-hybrid-organolead-halide-perovskite-nanoparticles-obtained-by-pulsed-laser-irradiation-in-liquid
#19
Vincenzo Amendola, Ilaria Fortunati, Carla Marega, Ahmed L Abdelhady, Makhsud I Saidaminov, Osman M Bakr
Nanoparticles of hybrid organic-inorganic perovskites are attracting a great deal of attention due to the variety of their optoelectronic properties, their low cost and the easier integration in devices with complex geometry compared to microcrystalline, thin-film or bulk metal halides. Here we present a novel one-step synthesis of organolead bromide perovskite nanocrystals based on pulsed laser irradiation in liquid environment (PLIL). Starting from a bulk CH3NH3PbBr3 crystal, our PLIL procedure does not involve the use of high boiling point polar solvents or templating agents, and runs at room temperature...
November 16, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27860125/new-method-to-study-ion-molecule-reactions-at-low-temperatures-and-application-to-the-h2-h2%C3%A2-h3-h-reaction
#20
Pitt Allmendinger, Johannes Deiglmayr, Otto Schullian, Katharina Höveler, Josef A Agner, Hansjürg Schmutz, Frédéric Merkt
Studies of ion-molecule reactions at low temperatures are difficult because stray electric fields in the reaction volume affect the kinetic energy of charged reaction partners. We describe a new experimental approach to study ion-molecule reactions at low temperatures and present, as example, a measurement of the H2++H2→H3++H reaction with the H2+ ion prepared in a single rovibrational state at collision energies in the range Ecol /kB =5-60 K. To reach such low-collision energies, we use a merged-beam approach and observe the reaction within the orbit of a Rydberg electron, which shields the ions from stray fields...
November 16, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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