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Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry

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https://www.readbyqxmd.com/read/28929611/microfluidic-generation-of-bioinspired-spindle-knotted-graphene-microfibers-for-oil-absorption
#1
Ziqian Wu, Jie Wang, Ze Zhao, Yunru Yu, Luoran Shang, Yuanjin Zhao
Graphene materials have a demonstrated value in water treatment. Efforts to promote these materials are focused on the generation of functional graphene adsorbents for effectively removing contaminants from water. Here, inspired by the conformation of spider silks, we present a novel graphene microfiber material with spindle-knotted microstructures by using a microfluidic emulsification and spinning collaborative technology. The size and spacing of the spindle-knots were highly controllable by adjusting the flow rates of microfluidics during the generation process of the microfibers...
September 20, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28930376/physical-chemistry-in-france
#2
EDITORIAL
Francesca Ingrosso, Manuel Ruiz-Lopez, Alain Walcarius
No abstract text is available yet for this article.
September 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28926182/water-dynamics-and-proton-transport-mechanisms-of-nafion%C3%A2-117-phosphotungstic-acid-composite-membrane-a-molecular-dynamics-study
#3
Saeed Akbari, Mohammad Taghi Hamed Mosavian, Ali Ahmadpour, Fatemeh Moosavi
Nafion®/phosphotungstic acid composite membrane and impact of varying concentration of heteropoly acid (HPA) on the well-known effective mechanisms of proton transport were investigated using classical and quantum hopping molecular dynamics simulation. Our simulations demonstrated that the HPA particles exhibited a favorable influence on Grotthuss mechanism in proton transportation at low hydration levels. From radial distribution function examinations, it was found that HPA particles were solvated with water and also exhibited stronger affinity toward hydronium ions...
September 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28925531/theoretical-evidences-behind-bifunctional-catalytic-activity-in-pristine-and-functionalized-al2c-monolayer
#4
Rosely Almeida, Amitava Banerjee, Sudip Chakraborty, Jailton Almeida, Rajeev Ahuja
First principles electronic structure calculations based on density functional theory (DFT) framework are performed to investigate hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on two-dimensional Al2C monolayer. The monolayer is functionalized with several dopants and four prominent doping elements are nitrogen (N), phosphorous (P), boron (B) and sulphur (S). After determining the individual adsorption energy of hydrogen and oxygen on different functionalized Al2C monolayer, the adsorption free energies are predicted subsequently for each of the functionalized cases in order to predict which case of functionalization serves better for HER or OER...
September 19, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28921897/a-combined-experimental-and-theoretical-approaches-to-correlate-the-structure-and-properties-of-n-methylpyrrolidone-based-protic-ionic-liquids
#5
Somenath Panda, Kaushik Kundu, Siva Umapathy, Ramesh Gardas
Correlation of the structure and properties of ionic liquids (ILs) is essential for the development of optimized materials in the fields of gas capture and separation, battery electrolyte, and cellulose dissolution process. In view of this, a detailed vibrational spectroscopic analysis and quantum-chemical calculation were performed to explore the interionic interactions in N-methylpyrrolidone cation and carboxylate anion-based ILs. FTIR and Raman spectroscopy were applied to identify the H-bonding interactions between ion-pair, in which red-shifted vibrational modes were evidenced as a function of anion chain length...
September 17, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28921848/interconversion-rates-between-conformational-states-as-rationale-for-the-membrane-permeability-of-cyclosporines
#6
Jagna Witek, Max Mühlbauer, Bettina G Keller, Markus Blatter, Axel Meissner, Trixie Wagner, Sereina Riniker
Cyclic peptides have regained interest as potential inhibitors of challenging targets, but have often a low bioavailability. The natural product cyclosporine A (CsA) is the textbook exception. Despite its size and polar backbone it is able to passively cross membranes. This ability is hypothesized to be due to a conformational change from the low-energy conformation in water to a "congruent" conformation that is populated both in water and inside the membrane. Here, we use a combination of NMR measurements and kinetic models based on molecular dynamics simulations to rationalize the difference in the membrane permeability of cyclosporine E (CsE) and CsA...
September 17, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28913980/identifying-the-elusive-framework-niobium-in-nbs-1-zeolite-by-uv-resonance-raman
#7
Yong Chen, Xinping Wang, Lejian Zhang
It was found that bands at 739, 963 and 1107 cm-1 in resonant Raman spectra are characteristics of framework penta-coordinated NbV-OH species, and that band at 1336 cm-1 in UV Raman spectra excited by 320 nm is a sensitive detector to identify extraframework niobium species. The change of framework penta-coordinated NbV-OH species into Nb+ and NbO- species due to dehydration was definitively confirmed based on UV resonance Raman and UV/Vis results.
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28910522/giant-pressure-induced-enhancement-of-seebeck-coefficient-and-thermoelectric-efficiency-in-snte
#8
Jason Baker, Ravhi S Kumar, Changyong Park, Curtis Benson, Andrew Cornelius, Nenad Velisavljevic
The thermoelectric properties of polycrystalline SnTe have been measured up to 4.5 GPa at 330 K. SnTe shows an enormous enhancement in Seebeck coefficient greater than 200% after 3 GPa, which correlates to a known pressure-induced structural phase transition that is observed through simultaneous in-situ X-ray diffraction measurement. Electrical resistance and relative changes to the thermal conductivity were also measured providing determination of relative changes in the dimensionless figure of merit (ZT), which increases dramatically after 3 GPa reaching 350% of the lowest pressure ZT value...
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28910515/chiral-kagome-lattices-from-on-surface-synthesized-molecules
#9
Tao Wang, Qitang Fan, Lin Feng, Zhijie Tao, Jianmin Huang, Huanxin Ju, Qian Xu, Shanwei Hu, Junfa Zhu
Kagome lattices have attracted much attention due to their potential applications in spin-frustrated magnetism and host-guest chemistry. Examples toward the fabrication of 2D Kagome lattices reported previously have a common feature that the precursor molecules were typically structurally intact on surface with no chemical reactions accompanied. Herein, with the combined synchrotron radiation photoelectron spectroscopy (SRPES) and scanning tunneling microscopy (STM), we demonstrated that two types of chiral Kagome lattices from on-surface synthesized organometallic compounds were fabricated, which are known as intermediates of Glaser coupling on silver single crystal surfaces...
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28906585/improved-thermal-stability-of-li-rich-layered-oxide-by-fluorine-doping
#10
Andrei Kapylou, Jay Hyok Song, Aleksandr Missiul, Dong Jin Ham, Dong Han Kim, San Moon, Jin Hwan Park
Thermal stability of Lithium-rich layered oxide with the composition Li(Li1/6Ni1/6Co1/6Mn1/2)O2-xFx (x=0.00 and 0.05) was evaluated for use as a cathode material in lithium ion batteries. Thermogravimetric analysis, evolved gas analysis, and differential scanning calorimetry showed that upon fluorine doping, degradation of the lithium-rich layered oxides commences at higher temperatures, and the exothermic reaction is suppressed. Hot box tests also revealed that the prismatic cell with the fluorine-doped powder did not explode, while that with undoped one exploded at ~135°C with a sudden temperature increase...
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28906066/in-situ-activated-nitrogen-doped-carbon-by-embeded-nickel-via-mott-schottky-effect-for-oxygen-reduction-reaction
#11
Teng Chen, Siqi Guo, Jie Yang, Yida Xu, Jie Sun, Dali Wei, Zhaoxu Chen, Bin Zhao, Weiping Ding
The development of non-precious-metal electrocatalysts with high activity, stability and low-cost towards oxygen reduction reaction remains a great challenge. The heteroatom-doped carbon materials as effective catalysts obtained increasing research attention. However, the uncontrollable doping type of heteroatoms in carbon matrix inhibited the catalysts' activity. Here, we demonstrate an in situ activated nitrogen-doped carbon@Ni composite catalyst with a unique structure for ORR. This well-designed catalyst is composed of nitrogen-doped carbon shell and embedded metallic nickel which was dispersed on alumina with high specific surface area for securing them from agglomeration and in unambiguous composite structure, are the electron-donating group and shielded by the nitrogen-doped carbon...
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28905521/covalent-assembled-monolayers-of-homo-and-heteroleptic-fe-ii-terpyridyl-complexes-on-siox-and-ito-coated-glass-substrates-an-experimental-and-theoretical-study
#12
Dr Prakash Chandra Mondal, Vikram Singh, Arun K Manna, Michael Zharnikov
Well-defined Fe(II)-terpyridyl monolayers were fabricated on SiOx and conductive ITO-coated glass substrates via covalent bond formation between the metallo-organic complexes and a pre-assembled coupling layer. Three different homo- and heteroleptic complexes with the terminal pyridyl, amine, and phenyl groups were tested. All the films were found to be densely packed, homogeneous, and consisting of upright standing molecules. They exhibited high thermal (up to ~220°C) and temporal (up to 5h at 100°C) stability...
September 14, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28901033/effect-of-silyl-ether-functinoalized-dimethoxydimethylsilane-on-electrochemical-performance-of-a-ni-rich-ncm-cathode
#13
Seol Heui Jang, Taeeun Yim
Dimethoxydimethylsilane (DODSi) is developed as an interface stabilizing additive by a selective HF scavenging reaction for layered Ni-rich oxide cathodes. Ex-situ NMR analyses demonstrated that DODSi effectively removes HF in the electrolyte based on the matched chemical reactivity of Si with F- and O with H+. The cells employing DODSi exhibit higher specific capacity with retention than those cycled with a DODSi-free electrolyte even under an in-situ HF generating environment. SEM, XPS, and ICP-MS analyses indicate that DODSi effectively protects the Ni-rich oxide cathodes against HF corrosion, allowing improved surface stability of Ni-rich cathode...
September 12, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28898518/interaction-of-ester-functionalized-ionic-liquids-with-atomically-defined-cobalt-oxides-surfaces-adsorption-reaction-and-thermal-stability
#14
Tao Xu, Tobias Waehler, Julia Vecchietti, Adrian Bonivardi, Tanja Bauer, Johannes Schwegler, Peter Steffen Schulz, Peter Wasserscheid, Jörg Libuda
We have performed surface science model studies scrutinizing the interaction of ester-functionalized ionic liquids(ILs) with atomically defined Co3O4(111) and CoO(100) surfaces. Thin films of three ILs, 3-butyl-1-methyl imidazolium bis(trifluoromethyl-sulfonyl) imide ([BMIM][NTf2]), 3-(4-methoxyl-4-oxobutyl)-1-methylimidazolium bis(trifluoromethyl-sulfonyl) imide ([MBMIM][NTf2]), and 3-(4-iso¬propoxy-4-oxobutyl)-1-methylimidazolium bis(trifluoromethyl-sulfonyl) imide ([IPBMIM][NTf2]), were deposited on these surfaces by physical vapor deposition...
September 12, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28881408/hydrogen-bond-vs-halogen-bond-in-cation-cation-complexes-the-effect-of-the-solvent
#15
Saber Mohammadi Chalanchi, Ibon Alkorta, Jose Elguero, David Quiñonero
In this manuscript we have explored the competition between hydrogen- (HB) and halogen-bonded (XB) 4-amonium pyridine and halogenamonium (NHnF3-nX+, n=0-3, X= F, Cl, Br and I) cation-cation complexes by means of DFT theoretical calculations. HB and XB minima structures are found for all systems in gas phase. As the number of fluorine atoms increases the HB complexes are more favored than the XB ones. Proton transfer is generally observed in the complexes with two or more halogen atoms. The XB complexes evolved from traditional ZB, to halogen shared, and to ionic complexes as the number of fluorine atoms increases...
September 7, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28881086/investigation-on-the-interface-modification-of-tio2-surfaces-by-functional-co-adsorbents-for-high-efficiency-dye-sensitized-solar-cells
#16
Aravind Kumar Chandiran, Shaik M Zakeeruddin, Robin Humphry-Baker, Mohammad Khaja Nazeeruddin, Michael Grätzel, Frédéric Sauvage
The influence of interface modification of sensitized TiO2 surfaces by co-adsorbents on photovoltaic performance is detailed. We investigated different functional groups of co-adsorbents, such as carboxylic (4-guanidino butyric acid, chenodeoxycholic acid), phosphinic (dineohexyl phosphinic acid), and phosphonic (dodecyl phosphonic acid), to better highlight their influence on the device performance and accurately classify them into de-aggregating agents or agents with both de-aggregating and co-adsorbing properties...
September 7, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28872763/anion-layering-and-steric-hydration-repulsion-on-positively-charged-surfaces-in-aqueous-electrolytes
#17
Qingyun Hu, Christian Weber, Hsiu-Wei Cheng, Frank Uwe Renner, Markus Valtiner
The molecular structure at charged solid/liquid interfaces is vital for many chemical or electrochemical processes, such as adhesion, catalysis or the stability of colloidal dispersions. How cations influence structural hydration forces and interactions across negatively charged surfaces have been studied in great detail. However, how anions influence structural hydration forces on positively charged surfaces is much less understood. Here we report force versus distance profiles on freshly cleaved mica using Atomic Force Microscopy with silicon tips...
September 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28872756/electrochemical-co2-reduction-a-classification-problem
#18
Alexander Bagger, Wen Ju, Ana Sofia Varela, Peter Strasser, Jan Rossmeisl
In this work we propose four non-coupled binding energies of intermediates as descriptors, or 'genes', for predicting the product distribution in CO2 electroreduction. Simple reactions can be understood by the Sabatier principle (catalytic activity vs. one descriptor), while more complex reactions tend to give multiple very different products and consequently the product selectivity is a more complex property to understand. We approach this, as a logistical classification problem, by grouping metals according to their major experimental product from CO2 electroreduction: H2, CO, formic acid and beyond CO* (hydrocarbons or alcohols)...
September 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28872751/transport-matters-boosting-co2-electroreduction-in-mixtures-of-bmim-bf4-water-by-enhanced-diffusion
#19
Alexander V Rudnev, Yong-Chun Fu, Ilche Gjuroski, Florian Stricker, Julien Furrer, Noémi Kovács, Soma Vesztergom, Peter Broekmann
Room-temperature ionic liquids (RTILs) are promising new electrolytes for efficient carbon dioxide reduction. However, due to their high viscosity, the mass transport of CO2 in RTILs is typically slow, at least one order of magnitude slower than in aqueous systems. One possibility to improve mass transport in RTILs is to decrease their viscosity through dilution with water. Herein, defined amounts of water are added to 1-butyl-3methylimidazolium tetrafluoroborate ([BMIm][BF4 ]), which is a hydrophilic RTIL...
September 5, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28868638/a-simple-local-correlation-energy-functional-for-spherically-confined-atoms-from-ab-initio-correlation-energy-density
#20
Sergei F Vyboishchikov
We propose a simple method of calculating the electron correlation energy density e_c(r) and the correlation potential V_c(r) from second-order Møller-Plesset amplitudes and its generalization for the case of a Configuration Interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable to reproduce a strong increase of the correlation energy with decreasing the confined radius for the Be atom...
September 3, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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