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showing 10 items of 9732 documents
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.
2016
We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these p…
Symmetry breaking in ligand-protected gold clusters probed by nonlinear optics
2016
The first hyperpolarizabilities of [Au25(SR)18](-1/0) and Au38(SR)24 clusters were determined by Hyper-Rayleigh Scattering. A strong dependence on the molecular symmetry was observed, and we explore two strategies to destroy the center of inversion in [Au25(SR)18](-1/0), protection by chiral ligands and alloying of the cluster with silver. This may open new avenues to applications of Au : SR clusters in second-order nonlinear optics.
SERS detection of cell surface and intracellular components of microorganisms using nano-aggregated Ag substrate
2016
Abstract The intracellular and cell surface composition and structural features of gram-positive and gram-negative bacteria were identified using near-infrared surface-enhanced Raman scattering (SERS). The structural differences of components that reside in the cell envelope are manifested by their SERS spectra, e.g. gram-negative vs. gram-positive. Silver particles were used as a SERS substrate by exploiting the existence of strong local electromagnetic fields (hot spots) within nanoscale aggregates of the particles. The aggregation of silver nanoparticles was induced by magnesium ions. These hot spots reduce the screening length of the double layer. The obtained SERS spectra showed excell…
Long-range spin accumulation from heat injection in mesoscopic superconductors with Zeeman splitting
2015
Under the terms of the Creative Commons Attribution License 3.0 (CC-BY).
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Task-Specific Organic Salts and Ionic Liquids Binary Mixtures: A Combination to Obtain 5-Hydroxymethylfurfural From Carbohydrates
2019
The increase in energy demand and depletion of fossil fuels are among major issues of modern society. Valorization and transformation of raw materials in products of industrial value represents a challenge. This justifies the growing interest of scientific research towards the identification of suitable media and methodologies able to pursue above goals, paying attention to matter of sustainability. On this subject, we studied sulfonic-acid functionalized diimidazolium salts as catalysts for the conversion of fructose and sucrose to 5-hydroxymethylfurfural (5-HMF) in an ionic liquid mixture. In general, using these salts allowed us to obtain 5-HMF in good yields from both substrates in mild…
Audiokokous työelämän vuorovaikutustilanteena
2012
Työelämän viestintä on monipuolistunut erilaisten viestintävälineiden käytön ja tiimityön myötä. Tämän tutkimuksen tavoitteena oli kuvata ja analysoida audiokokousta työelämän vuorovaikutustilanteena. Audiokokous on teknologiavälitteisen viestinnän vuorovaikutustilanne, jossa viestitään äänen välityksellä joko tietokoneella tai puhelimella. Käytössä on jokin yhteinen virtuaalinen tila, jossa voi näyttää reaaliaikaisesti kokoukseen liittyviä materiaaleja mutta ei nähdä videokuvaa osallistujista. Tutkimus toteutettiin laadullisena tapaustutkimuksena havainnoimalla aitoja työelämän kokouksia tallenteilta aineistolähtöisesti. Kokouksissa keskusteli osittain hajautettu tiimi työn seurantaan ja k…
High-Performance Lead-Acid Batteries Enabled by Pb and PbO2 Nanostructured Electrodes: Effect of Operating Temperature
2021
Lead-acid batteries are now widely used for energy storage, as result of an established and reliable technology. In the last decade, several studies have been carried out to improve the performance of this type of batteries, with the main objective to replace the conventional plates with innovative electrodes with improved stability, increased capacity and a larger active surface. Such studies ultimately aim to improve the kinetics of electrochemical conversion reactions at the electrode-solution interface and to guarantee a good electrical continuity during the repeated charge/discharge cycles. To achieve these objectives, our contribution focuses on the employment of nanostructured electr…
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
2019
In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…
Production and Properties of Starch Citrates—Current Research
2020
Starch modification by chemical reaction is widely used to improve the properties of native starch. Modified by citric acid, starch is characterized by specific properties resulting from the presence of citrate residues and as a result of cross-linking starch. The chemicals used for preparing starch citrates are safe for human health and the natural environment compared to the harsh chemicals used for conventional modifications. Starch citrates are traditionally produced by heating starch–citric acid mixtures in semi-dry conditions or by a heat moisture treatment. The conditions of the modification process (roasting temperature, heating time, citric acid dose) and the botanic source or geno…