Search results for " function"
showing 10 items of 9395 documents
Extruded Expanded Polystyrene Sheets Coated by TiO2 as New Photocatalitic Materials for Foodstuffs Packaging
2012
Nanostructured, photoactive anatase TiO2 sol prepared under very mild conditions using titanium tetraisopropoxide as the precursor is used to functionalise extruded expanded polystyrene (XPS) sheets by spray-coating resulting in stable and active materials functionalised by TiO2 nanoparticles. Photocatalytic tests of these sheets performed in a batch reactor in gas-solid system under UV irradiation show their successful activity in degrading probe molecules (2-propanol, trimethylamine and ethene). Raman spectra ensure the deposition of TiO2 as crystalline anatase phase on the polymer surface. The presence of TiO2 with respect to polymer surface can be observed in SEM images coupled to EDAX …
2,4,5-Trimethylimidazolium Scaffold for Anion Recognition Receptors Acting Through Charge-Assisted Aliphatic and Aromatic C–H Interactions
2016
A series of two-armed 2,4,5-trimethylimidazolium-based oxoanion receptors, which incorporate two end-capped photoactive anthracene rings, being the central core an aromatic or heteroaromatic ring, has been designed. In the presence of HP2O7(3-), H2PO4(-), and SO4(2-) anions, (1)H- and (31)P NMR spectroscopical data clearly indicate the simultaneous occurrence of several charge-assisted aliphatic and aromatic C-H noncovalent interactions, i.e., significant downfield shifts were observed for the imidazolium C(2)-CH3 protons, the methylene N-CH2 protons, and the inner aromatic proton or the outer heteroaromatic protons. Density functional theory calculations confirm the occurrence of these non…
Consequences of linking charged and uncharged monomers to binary copolymers studied in dilute solution. Part II: Non-additivity effects in the viscom…
2017
Abstract Copolymers of ethylene oxide (EO) and N,N-dimethyl aminoethyl methacrylate (R) or [2-(methacryloyloxy)ethyl] trimethylammonium iodide (R+) were studied in dilute solution: P ( EO p – b – R n ) ( I ) , P(Rn(1−f) – ran – R+n f) ( II ) , and P ( EO p – b – R n + ) ( III ) ; n and p give the numbers of monomers and f is the degree of charging. For II (variable f) and III (variable n) the effects of charging on the intrinsic viscosities [η] are well described by Boltzmann sigmoids. The deviation of [ η ] from [ η ] add (calculated from the corresponding homopolymer data, assuming additivity of the individual contributions) are quantified by σ = [ η ] / [ η ] add - 1 measuring the segreg…
On-Surface Synthesis of Oligo(indenoindene)
2020
Fully conjugated ladder polymers (CLP) possess unique optical and electronic properties, and are considered promis-ing materials for applications in (opto)electronic devices. Poly(indenoindene) is a CLP consisting of an alternating array of five- and six-membered rings, which has remained elusive so far. Here, we report an on-surface synthesis of oligo(indenoindene) on Au(111). Its structure and a low elec-tronic bandgap have been elucidated by low-temperature scanning tunneling microscopy and spectroscopy and non-contact atomic force microscopy, complemented by density functional theory calculations. Achieving defect-free seg-ments of oligo(indenoindene) offers an exclusive insight into th…
Simulation and theory of fluid demixing and interfacial tension of mixtures of colloids and nonideal polymers.
2005
An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical Monte Carlo simulations and density functional theory. Simulation results validate previous theoretical findings for the shift of the bulk fluid demixing binodal upon increasing strength of polymer-polymer repulsion, promoting the tendency to mix. For increasing strength of the polymer-polymer repulsion, simulation and theory consistently predict the interfacial tension of the free colloidal liquid-gas interface to decrease significantly for fixed colloi…
Solvating, manipulating, damaging, and repairing DNA in a computer
2006
This work highlights four different topics in modeling of DNA: (i) the importance of water and ions together with the structure and function of DNA; the hydration structure around the ions appears to be the determining factor in the ion coordination to DNA, as demonstrated in the results of our MD simulations; (ii) how MD simulations can be used to simulate single molecule manipulation experiments as a complement to reveal the structural dynamics of the studied biomolecules; (iii) how damaged DNA can be studied in computer simulations; and (iv) how repair of damaged DNA can be studied theoretically. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Biophysical approaches for the study of metal-protein interactions
2019
Protein-protein interactions play important roles for a variety of cell functions, often involving metal ions; in fact, metal-ion binding mediates and regulates the activity of a wide range of biomolecules. Enlightening all of the specific features of metal-protein and metal-mediated protein-protein interactions can be a very challenging task; a detailed knowledge of the thermodynamic and spectroscopic parameters and the structural changes of the protein is normally required. For this purpose, many experimental techniques are employed, embracing all fields of Analytical and Bioinorganic Chemistry. In addition, the use of peptide models, reproducing the primary sequence of the metal-binding …
Understanding Noncovalent Interactions of Small Molecules with Carbon Nanotubes
2017
We combine experimental methods, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations in the quantitative analysis of noncovalent interactions between (6,5)-enriched single-walled carbon nanotubes (SWNTs), as hosts, and a set of pyrene derivatives with different electronic properties and surface areas, as guests. The experiments and calculations were carried out in two solvents with markedly different polarities, namely 1,1',2,2'-tetrachloroethane (TCE) and N,N-dimethylformamide (DMF). Our results show that dispersion forces govern the supramolecular association of small molecules with (6,5)-SWNTs, with negligible contributions from ground-state charge-trans…
Heterogeneity at the glass transition: a review
1999
Theoretical concepts and experimental evidence of heterogeneity in glass-forming liquids and polymers are reviewed. The main purpose is to provide an introduction to theoretical developments and recent experiments which have led to rapidly increasing knowledge. Realizing that there is no consensus in regard to the various scenarios of the glass transition starting from rather different assumptions we try to give a balanced overview although we also compare and interrelate some of the approaches. The experimental part describes recent nuclear magnetic resonance, dielectric, and optical experiments from which dynamically distinguishable subensembles can be selected thus proving the existence …
The glass transition in (KI)0.5(ND4I)0.5 mixed crystals as studied by deuteron spin-lattice relaxation
1993
Abstract Nuclear spin resonance has been used to study the deuteron magnetization recovery in (KI)0.5(ND4I)0.5 mixed crystals. At high temperatures the spin-lattice-relaxation is exponential. For T ⪅ 45 K deviations from this simple behaviour occur, signalling the onset of spatial inhomogeneities due to the formation of an orientational glass. The results demonstrate that the transition of (KI)0.5(ND4I)0.5 into the glassy state is driven by the freezing of random bonds.