Search results for "Chemical substance"
showing 10 items of 53 documents
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Dispersion from Cα or NH: 4D experiments for backbone resonance assignment of intrinsically disordered proteins
2020
AbstractResonance assignment of intrinsically disordered proteins is remarkably challenging due to scant chemical shift dispersion arising from conformational heterogeneity. The challenge is even greater if repeating segments are present in the amino acid sequence. To forward unambiguous resonance assignment of intrinsically disordered proteins, we present iHACANCO, HACACON and (HACA)CONCAHA, three Hα-detected 4D experiments with Cα as an additional dimension. In addition, we present (HACA)CON(CA)NH and (HACA)N(CA)CONH, new 4D Hα-start, HN-detect experiments which have two NH dimensions to enhance peak dispersion in a sequential walk through C′, NH and HN, and provide more accurate NH/HN ch…
Direct gravimetric sensing of GBL by a molecular recognition process in organic cage compounds.
2013
Organic cages were identified as highly potent affinity materials for the tracing of γ-butyrolactone. The selectivity over ethanol and water is based on the interior functional groups which allow preferential hydrogen bonding to the target analyte.
Demixing time and temperature influence on porosity and interconnection of PLLA scaffolds prepared via TIPS
2009
Scaffolds suitable for tissue engineering applications were prepared by Thermally Induced Phase Separation (TIPS) starting from a ternary solution PLLA/ dioxane/water. The experimental protocol consisted of three consecutive steps, a first quench from the homogeneous solution to an appropriate demixing temperature (within the binodal region), a liquid-liquid demixing stage for a given time and a final quench from the demixing temperature to a low temperature (within the spinodal region). A large variety of morphologies, in terms of average pore size and interconnection were obtained upon modifying the demixing time and temperature, owing to the interplay of nucleation and growth processes d…
Electro-organic Synthesis as a Sustainable Alternative for Dehydrogenative Cross-Coupling of Phenols and Naphthols
2016
The dehydrogenative cross-coupling of phenols and naphthols can be achieved by several oxidative methods. However, the key is the use of fluorinated alcohols such as 1,1,1,3,3,3-hexafluoroisopropanol. The direct application of electricity represents an alternative synthetic approach, which is superior to other oxidizers (e.g., peroxides). The method is sustainable, inherently safe, and easily scalable.
Dinuclear chloroneodymium quinolinylcarboxylates: The molecular structures affected by water and the catalytic behavior toward isoprene polymerization
2016
Abstract A series of dinuclear chloroneodymium quinolinylcarboxylate compounds was synthesized and characterized. The nature and importance of metal-organic aggregations have been considered as an important factor regarding the molecular structure and catalytic performance. The neodymium center in all the title compounds exhibits the coordination numbers of 8. Cage aggregation was observed in the solid state, and the cyclic arrangement was achieved when water molecules were incorporated into the structure. Upon the activation with Al(i-Bu)3, all the title neodymium compounds form the efficient catalysts for isoprene polymerization. The catalytic activities are not strongly affected by the m…
Comparison of thermal‐ and photo‐polymerization of lauryl methacrylate monolithic columns for CEC
2009
Lauryl methacrylate-based (LMA) monolithic columns for CEC, prepared using either thermal initiation or by UV-irradiation in the presence of AIBN have been compared. Thermal polymerization was carried out at 70 degrees C for 20 h. For UV initiation, the effects of the time exposure to UV light and irradiation energy were investigated. For each initiation process, the influence of composition of porogenic solvent (1,4-butanediol/1-propanol ratio) on the physical and electrochromatographic properties of the resulting monoliths was also evaluated. Photochemically lauryl methacrylate stationary phases initiated showed higher permeabilities and better efficiencies than those prepared by thermal …
Atomically Precise Alkynyl-Protected Metal Nanoclusters as a Model Catalyst: Observation of Promoting Effect of Surface Ligands on Catalysis by Metal…
2016
Metal nanoclusters whose surface ligands are removable while keeping their metal framework structures intact are an ideal system for investigating the influence of surface ligands on catalysis of metal nanoparticles. We report in this work an intermetallic nanocluster containing 62 metal atoms, Au34Ag28(PhC≡C)34, and its use as a model catalyst to explore the importance of surface ligands in promoting catalysis. As revealed by single-crystal diffraction, the 62 metal atoms in the cluster are arranged as a four-concentric-shell Ag@Au17@Ag27@Au17 structure. All phenylalkynyl (PA) ligands are linearly coordinated to the surface Au atoms with staple "PhC≡C-Au-C≡CPh" motif. Compared with reporte…
Giant Mechanocaloric Effects in Fluorite-Structured Superionic Materials
2016
Mechanocaloric materials experience a change in temperature when a mechanical stress is applied on them adiabatically. Thus, far, only ferroelectrics and superelastic metallic alloys have been considered as potential mechanocaloric compounds to be exploited in solid-state cooling applications. Here we show that giant mechanocaloric effects occur in hitherto overlooked fast ion conductors (FIC), a class of multicomponent materials in which above a critical temperature, Ts, a constituent ionic species undergoes a sudden increase in mobility. Using first-principles and molecular dynamics simulations, we found that the superionic transition in fluorite-structured FIC, which is characterized by …
Chemical modification of carbon nanomaterials (SWCNTs, DWCNTs, MWCNTs and SWCNHs) with diphenyl dichalcogenides
2015
Control over chemical functionalization is a crucial point in the field of nanotechnology. Herein, we present the covalent functionalization of several carbon nanoforms (single-walled carbon nanotubes, double-walled carbon nanotubes, multi-walled carbon nanotubes and carbon nanohorns) by means of diphenyl dichalcogenides. These ones show different reactivity to the nanomaterials and are able to modify their electronic properties depending on the electronegativity of the functionalizing heteroatom. Theoretical calculations were also performed to support the experimental results. All the modified structured nanocarbons were thoroughly characterized by TGA Raman, XPS, UV/Vis/nIR, IR and TEM te…