Search results for "dynamic"
showing 10 items of 12329 documents
The Silica-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties.
2015
Silica is the most abundant metal oxide and the main component of the Earth's crust. Its behavior in contact with water plays a critical role in a variety of geochemical and environmental processes. Despite its key role, the details of the aqueous silica interface at the microscopic molecular level are still elusive. Here we provide such a detailed understanding of the molecular behavior of the silica-water interface, using density functional theory based molecular dynamics (DFTMD) simulations, where a consistent treatment of the electronic structure of solvent and surface is provided. We have calculated the acidity of the silanol groups at the interface directly from the DFTMD simulations,…
Solubilization of an Organic Solute in Aqueous Solutions of Unimeric Block Copolymers and Their Mixtures with Monomeric Surfactant: Volume, Surface T…
2008
The ability of aqueous systems, formed by unimeric copolymers and their mixtures with a monomeric surfactant, in solubilizing large quantities of 1-nitropropane (PrNO2) was explored. The copolymers are F68 and L64, which differ for the hydrophilicity, and the surfactant is sodium dodecanoate. For a better understanding of the mechanism of solubilization, thermodynamic (volume and differential scanning calorimetry), spectroscopy (steady-state fluorescence), viscosity, and interfacial investigations were carried out. PrNO2 causes the micellization of the unimeric copolymer, and the required amount of PrNO2 depends on the composition, the copolymer nature, and the temperature. Large quantities…
Interaction of methyltin(IV) compounds with carboxylate ligands. Part 2: Formation thermodynamic parameters, predictive relationships and sequesterin…
2008
Thermodynamic data of mono-, di- and tri-methyltin(IV)-carboxylate complexes (acetate, malonate, succinate, oxydiacetate, diethylenetrioxydiacetate, malate, citrate, 1,2,3-tricarballylate, 1,2,3,4-butanetetracarboxylate, 1,2,3,4,5,6-benzenehexacarboxylate) in aqueous solution are reported at t = 25 °C and I = 0 mol l−1. Thermodynamic parameters obtained were analysed to formulate empirical predictive relationships as a function of different parameters, such as the number of carboxylate groups of the ligand and the charge of the alkyltin(IV) cation. Sequestration diagrams of citrate and 1,2,3-tricarballylate towards alkyltin(IV) cations at different pH values are also reported and discussed.…
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
2015
Ab initio molecular dynamics (AIMD) simulations in trimethylamine N-oxide (TMAO)-D2O solution are employed to elucidate the effects of TMAO on the reorientational dynamics of D2O molecules. By decomposing the O-D groups of the D2O molecules into specific subensembles, we reveal that water reorientational dynamics are retarded considerably in the vicinity of the hydrophilic TMAO oxygen (O(TMAO)) atom, due to the O-D···O(TMAO) hydrogen-bond. We find that this reorientational motion is governed by two distinct mechanisms: The O-D group rotates (1) after breaking the O-D···O(TMAO) hydrogen-bond, or (2) together with the TMAO molecule while keeping this hydrogen-bond intact. While the orientatio…
Halloysite nanotubes filled with MgO for paper reinforcement and deacidification
2021
Abstract A novel material for the deacidification and protection of paper has been designed by using MgO filled halloysite nanotubes (Hal). The ability of MgO loaded nanotubes to control the acidic conditions was evaluated by pH measurements in aqueous solvent. Afterwards, paper was impregnated into hydroxypropyl cellulose dispersions containing the consolidating material. A simulation of strong acidic conditions allowed us to evaluate the deacidification effect of the composite material on the samples. In particular, the paper reaches a pH of 7.7 after 1 h exposition to HNO3 vapours when MgO-Hal nanoparticles are added to the impregnation mixture at a concentration of 10 wt% and it remains…
Original Supercritical Water Device for Continuous Production of Nanopowders
2011
Well-crystallized ZnO, ZrO2, TiO2, CeO2, Y2O3 and La2O3 nanoparticles are synthesized under supercritical water conditions (T > 647 K and P > 22.1 MPa) using a home-made continuous process. At room temperature, metallic salts with or without aqueous hydroxide solution (KOH or NaOH) are pressurized to 25–30 MPa. Then, the reactant(s) is/are rapidly heated to 673–773 K by mixing with the supercritical water in a patented reactor. Residence time is in the range from 2 to 8 s. XRD, TEM and surface area analyses highlight the production of pure and well-crystallized nanoparticles with a uniform size distribution.
Structural Characterization of Zirconia Nanoparticles Prepared by Microwave-Hydrothermal Synthesis
2009
Nanocrystalline zirconia powders have been prepared by microwave-hydrothermal synthesis starting from aqueous solution of ZrOCl2·8H2O. Results of investigations on the aqueous suspension stability of the washed zirconia nanopowders by dynamic light scattering showed that the suspension, constituted by superaggregates of nanoparticles (131 ± 10 nm), was stable up to 15 days. Nanopowders were investigated by means of transmission electron microscopy and small angle x-ray scattering measurements which proved that the zirconia nanopowder is constituted by small primary nanoparticles of ca. 8 nm that agglomerate forming bigger aggregates of 50 ± 1 nm.
A simple model for barrier frequencies for enzymatic reactions.
2010
We present a simple model to rationalize the effects of environment on the reaction barrier frequencies derived from free energy profiles. These frequencies are relevant in deviations of a rate constant from its transition state theory value and in determining which environmental dynamics participate in the reaction. In particular, this simple model can be used to understand the changes in the reaction barrier frequencies of an enzymatic catalyzed reaction and the corresponding uncatalyzed process in aqueous solution, a change which has implications for dynamical environmental effects on the enzymatic reaction. Two possible cases are analyzed, in which the polarity (charge separation/locali…
Entropy of transfer of n-nitroalkanes from n-octane to water at 25�C
1984
Entropy of transfer of nitromethane, nitroethane, 1-nitrobutane, 1-nitropentane, and 1-nitrohexane from n-octane to water at 25°C is calculated using an electrostatic model. The calculations indicate that the electrostatic transfer entropy depends primarily on the dipole moment and the size of the-C−NO2 group, showing a trend which is similar to that previously found for the transfer free energy of the same process.
Static and dynamic light scattering by aqueous polyelectrolyte solutions: effect of molecular weight, charge density and added salt
1990
Abstract Aqueous solutions of quaternized poly(2-vinylpyridine) were investigated by static (SLS) and dynamic (DLS) light scattering over a wide range of polyelectrolyte, c pe , and salt concentrations, c s (10 −3 ≤ c pe ≤ 10 2 gl −1 , 10 −5.5 ≤ c s ≤ 10 −1 moll −1 ). Using DLS the cooperative diffusion coefficient D was measured as a function of c pe and c s . D exhibits a characteristic behaviour in each of three different concentration regimes. In the ‘dilute lattice’ regime, where λ = c pe c s ⪡ 1 , one diffusion coefficient is observed. In the transition regime, where λ ≈ 1, D increases with increasing polyelectrolyte concentration and a slow diffusive mode gradually appears. For λ ⪢ 1…