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Journal of Physical Chemistry. C, Nanomaterials and Interfaces

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https://www.readbyqxmd.com/read/28286598/polarizable-force-fields-for-co2-and-ch4-adsorption-in-m-mof-74
#1
Tim M Becker, Jurn Heinen, David Dubbeldam, Li-Chiang Lin, Thijs J H Vlugt
The family of M-MOF-74, with M = Co, Cr, Cu, Fe, Mg, Mn, Ni, Ti, V, and Zn, provides opportunities for numerous energy related gas separation applications. The pore structure of M-MOF-74 exhibits a high internal surface area and an exceptionally large adsorption capacity. The chemical environment of the adsorbate molecule in M-MOF-74 can be tuned by exchanging the metal ion incorporated in the structure. To optimize materials for a given separation process, insights into how the choice of the metal ion affects the interaction strength with adsorbate molecules and how to model these interactions are essential...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28286597/extending-the-lifetime-of-hyperpolarized-propane-gas-through-reversible-dissolution
#2
Dudari B Burueva, Alexey S Romanov, Oleg G Salnikov, Vladimir V Zhivonitko, Yu-Wen Chen, Danila A Barskiy, Eduard Y Chekmenev, Dennis W Hwang, Kirill V Kovtunov, Igor V Koptyug
Hyperpolarized (HP) propane produced by the parahydrogen-induced polarization (PHIP) technique has been recently introduced as a promising contrast agent for functional lung magnetic resonance (MR) imaging. However, its short lifetime due to a spin-lattice relaxation time T1 of less than 1 s in the gas phase is a significant translational challenge for its potential biomedical applications. The previously demonstrated approach for extending the lifetime of the HP propane state through long-lived spin states allows the HP propane lifetime to be increased by a factor of ∼3...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28286596/confinement-effects-for-lithium-borohydride-comparing-silica-and-carbon-scaffolds
#3
Suwarno, Peter Ngene, Angeloclaudio Nale, Tamara M Eggenhuisen, Martin Oschatz, Jan Peter Embs, Arndt Remhof, Petra E de Jongh
LiBH4 is a promising material for hydrogen storage and as a solid-state electrolyte for Li ion batteries. Confining LiBH4 in porous scaffolds improves its hydrogen desorption kinetics, reversibility, and Li(+) conductivity, but little is known about the influence of the chemical nature of the scaffold. Here, quasielastic neutron scattering and calorimetric measurements were used to study support effects for LiBH4 confined in nanoporous silica and carbon scaffolds. Pore radii were varied from 8 Å to 20 nm, with increasing confinement effects observed with decreasing pore size...
March 2, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28316756/photon-reabsorption-in-mixed-cspbcl3-cspbi3-perovskite-nanocrystal-films-for-light-emitting-diodes
#4
Nathaniel J L K Davis, Francisco J de la Peña, Maxim Tabachnyk, Johannes M Richter, Robin D Lamboll, Edward P Booker, Florencia Wisnivesky Rocca Rivarola, James T Griffiths, Caterina Ducati, S Matthew Menke, Felix Deschler, Neil C Greenham
Cesium lead halide nanocrystals, CsPbX3 (X = Cl, Br, I), exhibit photoluminescence quantum efficiencies approaching 100% without the core-shell structures usually used in conventional semiconductor nanocrystals. These high photoluminescence efficiencies make these crystals ideal candidates for light-emitting diodes (LEDs). However, because of the large surface area to volume ratio, halogen exchange between perovskite nanocrystals of different compositions occurs rapidly, which is one of the limiting factors for white-light applications requiring a mixture of different crystal compositions to achieve a broad emission spectrum...
February 23, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28303168/nayf4-er-3-yb-3-sio2-core-shell-upconverting-nanocrystals-for-luminescence-thermometry-up-to-900-k
#5
Robin G Geitenbeek, P Tim Prins, Wiebke Albrecht, Alfons van Blaaderen, Bert M Weckhuysen, Andries Meijerink
The rapid development of nanomaterials with unique size-tunable properties forms the basis for a variety of new applications, including temperature sensing. Luminescent nanoparticles (NPs) have demonstrated potential as sensitive nanothermometers, especially in biological systems. Their small size offers the possibility of mapping temperature profiles with high spatial resolution. The temperature range is however limited, which prevents use in high-temperature applications such as, for example, nanoelectronics, thermal barrier coatings, and chemical reactors...
February 16, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28217243/structure-and-oxidation-behavior-of-nickel-nanoparticles-supported-by-ysz-111
#6
V Vonk, N Khorshidi, A Stierle
Nickel nanoparticles supported by the yttria-stabilized zirconia (111) surface show several preferential epitaxial relationships, as revealed by in situ X-ray diffraction. The two main nanoparticle orientations are found to have their [111] direction parallel to the substrate surface normal and ∼41.3 degrees tilted from this direction. The former orientation is described by a cube-on-cube stacking at the oxide-metal interface and the latter by a so-called coherent tilt strain-relieving mechanism, which is hitherto unreported for nanoparticles in literature...
February 9, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28217242/investigating-state-restriction-in-fluorescent-protein-fret-using-time-resolved-fluorescence-and-anisotropy
#7
Thomas S Blacker, WeiYue Chen, Edward Avezov, Richard J Marsh, Michael R Duchen, Clemens F Kaminski, Angus J Bain
Most fluorescent proteins exhibit multiexponential fluorescence decays, indicating a heterogeneous excited state population. FRET between fluorescent proteins should therefore involve multiple energy transfer pathways. We recently demonstrated the FRET pathways between EGFP and mCherry (mC), upon the dimerization of 3-phosphoinositide dependent protein kinase 1 (PDK1), to be highly restricted. A mechanism for FRET restriction based on a highly unfavorable κ(2) orientation factor arising from differences in donor-acceptor transition dipole moment angles in a far from coplanar and near static interaction geometry was proposed...
January 26, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28154618/epr-and-structural-characterization-of-water-soluble-mn-2-doped-si-nanoparticles
#8
Tonya M Atkins, Jeffrey H Walton, Mani P Singh, Shreyashi Ganguly, Oliver Janka, Angelique Y Louie, Susan M Kauzlarich
Water-soluble poly(allylamine) Mn(2+)-doped Si (SiMn) nanoparticles (NPs) were prepared and show promise for biologically related applications. The nanoparticles show both strong photoluminescence and good magnetic resonance contrast imaging. The morphology and average diameter were obtained through transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM); spherical crystalline Si NPs with an average diameter of 4.2 ± 0.7 nm were observed. The doping maximum obtained through this process was an average concentration of 0...
January 26, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28127415/rational-design-of-a-low-cost-high-performance-metal-organic-framework-for-hydrogen-storage-and-carbon-capture
#9
Matthew Witman, Sanliang Ling, Andrzej Gladysiak, Kyriakos C Stylianou, Berend Smit, Ben Slater, Maciej Haranczyk
We present the in silico design of a MOF-74 analogue, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(DHFUMA) framework has a reduced channel diameter, resulting in higher volumetric density of open metal sites and significantly improved volumetric hydrogen (H2) storage potential...
January 19, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28298951/quantifying-thermal-disorder-in-metal-organic-frameworks-lattice-dynamics-and-molecular-dynamics-simulations-of-hybrid-formate-perovskites
#10
Katrine L Svane, Aron Walsh
Hybrid organic-inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and ferroelectric ordering. Here we use a combination of ab initio lattice dynamics and molecular dynamics to study the finite temperature behavior of the hydrazinium and guanidinium formate perovskites, [NH2NH3][Zn(CHO2)3] and [C(NH2)3][Zn(CHO2)3]. Thermal displacement parameters and ellipsoids computed from the phonons and from molecular dynamics trajectories are found to be in good agreement...
January 12, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28191270/a-close-look-at-the-structure-of-the-tio2-aptes-interface-in-hybrid-nanomaterials-and-its-degradation-pathway-an-experimental-and-theoretical-study
#11
Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G Acres, Kevin C Prince, Roberto Bellani, Guido Soliveri, Silvia Ardizzone
The surface functionalization of TiO2-based materials with alkylsilanes is attractive in several cutting-edge applications, such as photovoltaics, sensors, and nanocarriers for the controlled release of bioactive molecules. (3-Aminopropyl)triethoxysilane (APTES) is able to self-assemble to form monolayers on TiO2 surfaces, but its adsorption geometry and solar-induced photodegradation pathways are not well understood. We here employ advanced experimental (XPS, NEXAFS, AFM, HR-TEM, and FT-IR) and theoretical (plane-wave DFT) tools to investigate the preferential interaction mode of APTES on anatase TiO2...
January 12, 2017: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28127414/interrelation-of-aromaticity-and-conductivity-of-graphene-dots-antidots-and-related-nanostructures
#12
Aristides D Zdetsis, E N Economou
It is illustrated and computationally verified by ab initio density functional theory and simple but powerful order-of-magnitude arguments, based on deformation energy ΔEdef in relation to the uncertainty principle, that the conductivity and aromaticity of graphene and graphene-based structures, such as graphene dots, antidots, and nanoribbons, are negatively interrelated for π aromatic structures, in agreement with recent experimental data. However, for σ aromaticity, the interrelation could be positive, especially for extended periodic structures...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28066517/nmr-slic-sensing-of-hydrogenation-reactions-using-parahydrogen-in-low-magnetic-fields
#13
Danila A Barskiy, Oleg G Salnikov, Roman V Shchepin, Matthew A Feldman, Aaron M Coffey, Kirill V Kovtunov, Igor V Koptyug, Eduard Y Chekmenev
Parahydrogen-induced polarization (PHIP) is an NMR hyperpolarization technique that increases nuclear spin polarization by orders of magnitude, and it is particularly well-suited to study hydrogenation reactions. However, the use of high-field NMR spectroscopy is not always possible, especially in the context of potential industrial-scale reactor applications. On the other hand, the direct low-field NMR detection of reaction products with enhanced nuclear spin polarization is challenging due to near complete signal cancellation from nascent parahydrogen protons...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28058086/ab-initio-investigation-of-polyethylene-glycol-coating-of-tio2-surfaces
#14
Daniele Selli, Cristiana Di Valentin
In biomedical applications, TiO2 nanoparticles are generally coated with polymers to prevent agglomeration, improve biocompatibility, and reduce cytotoxicity. Although the synthesis processes of such composite compounds are well established, there is still a substantial lack of information on the nature of the interaction between the titania surface and the organic macromolecules. In this work, the adsorption of polyethylene glycol (PEG) on the TiO2 (101) anatase surface is modeled by means of dispersion-corrected density functional theory (DFT-D2) calculations...
December 29, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28035246/real-time-description-of-the-electronic-dynamics-for-a-molecule-close-to-a-plasmonic-nanoparticle
#15
Silvio Pipolo, Stefano Corni
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems from a quantum-chemistry perspective, one has to take into account that the plasmonic nanostructure (e.g., a metal nanoparticle-NP) is often too large to be treated atomistically. Therefore, a multiscale description, where the molecule is treated by an ab initio approach and the metal NP by a lower level description, is needed. Here we present an extension of one such multiscale model [Corni, S...
December 22, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/28217241/ultramicroelectrode-studies-of-self-terminated-nickel-electrodeposition-and-nickel-hydroxide-formation-upon-water-reduction
#16
Nicole L Ritzert, Thomas P Moffat
The interaction between electrodeposition of Ni and electrolyte breakdown, namely the hydrogen evolution reaction (HER) via H3O(+) and H2O reduction, was investigated under well-defined mass transport conditions using ultramicroelectrodes (UME's) coupled with optical imaging, generation/collection scanning electrochemical microscopy (G/C-SECM), and preliminary microscale pH measurements. For 5 mmol/L NiCl2 + 0.1 mol/L NaCl, pH 3.0, electrolytes, the voltammetric current at modest overpotentials, i.e., between -0...
December 8, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/27917256/toward-accurate-adsorption-energetics-on-clay-surfaces
#17
Andrea Zen, Loïc M Roch, Stephen J Cox, Xiao Liang Hu, Sandro Sorella, Dario Alfè, Angelos Michaelides
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions...
November 23, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/27822335/electrostatic-interactions-and-protein-competition-reveal-a-dynamic-surface-in-gold-nanoparticle-protein-adsorption
#18
Ailin Wang, Y Randika Perera, Mackenzie B Davidson, Nicholas C Fitzkee
Gold nanoparticle- (AuNP-) protein conjugates are potentially useful in a broad array of diagnostic and therapeutic applications, but the physical basis of the simultaneous adsorption of multiple proteins onto AuNP surfaces remains poorly understood. Here, we investigate the contribution of electrostatic interactions to protein-AuNP binding by studying the pH-dependent binding behavior of two proteins, GB3 and ubiquitin. For both proteins, binding to 15-nm citrate-coated AuNPs closely tracks with the predicted net charge using standard pKa values, and a dramatic reduction in binding is observed when lysine residues are chemically methylated...
October 27, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/27818719/versailles-project-on-advanced-materials-and-standards-interlaboratory-study-on-measuring-the-thickness-and-chemistry-of-nanoparticle-coatings-using-xps-and-leis
#19
Natalie A Belsey, David J H Cant, Caterina Minelli, Joyce R Araujo, Bernd Bock, Philipp Brüner, David G Castner, Giacomo Ceccone, Jonathan D P Counsell, Paul M Dietrich, Mark H Engelhard, Sarah Fearn, Carlos E Galhardo, Henryk Kalbe, Jeong Won Kim, Luis Lartundo-Rojas, Henry S Luftman, Tim S Nunney, Johannes Pseiner, Emily F Smith, Valentina Spampinato, Jacobus M Sturm, Andrew G Thomas, Jon P W Treacy, Lothar Veith, Michael Wagstaffe, Hai Wang, Meiling Wang, Yung-Chen Wang, Wolfgang Werner, Li Yang, Alexander G Shard
We report the results of a VAMAS (Versailles Project on Advanced Materials and Standards) inter-laboratory study on the measurement of the shell thickness and chemistry of nanoparticle coatings. Peptide-coated gold particles were supplied to laboratories in two forms: a colloidal suspension in pure water and; particles dried onto a silicon wafer. Participants prepared and analyzed these samples using either X-ray photoelectron spectroscopy (XPS) or low energy ion scattering (LEIS). Careful data analysis revealed some significant sources of discrepancy, particularly for XPS...
October 27, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://www.readbyqxmd.com/read/27795752/hybrid-multilayered-plasmonic-nanostars-for-coherent-random-lasing
#20
Battulga Munkhbat, Johannes Ziegler, Hannes Pöhl, Christian Wörister, Dmitry Sivun, Markus C Scharber, Thomas A Klar, Calin Hrelescu
Here, we report that hybrid multilayered plasmonic nanostars can be universally used as feedback agents for coherent random lasing in polar or nonpolar solutions containing gain material. We show that silver-enhancement of gold nanostars reduces the pumping threshold for coherent random lasing substantially for both a typical dye (R6G) and a typical fluorescent polymer (MEH-PPV). Further, we reveal that the lasing intensity and pumping threshold of random lasers based on silver-enhanced gold nanostars are not influenced by the silica coating, in contrast to gold nanostar-based random lasers, where silica-coated gold nanostars support only amplified spontaneous emission but no coherent random lasing...
October 20, 2016: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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