Search results for "init"
showing 10 items of 6629 documents
Finite-size effects of Kirkwood–Buff integrals from molecular simulations
2017
The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and compressibilities. Originally, KB integrals were formulated for open and infinite systems which are difficult to access with standard Molecular Dynamics (MD) simulations. Recently, KB integrals for finite and open systems were formulated (J Phys Chem Lett. 2013;4:235). From the scaling of KB integrals for finite subvolumes, embedded in larger reservoirs, with the…
Influence of crystallinity and OH surface density on the photocatalytic activity of TiO2 powders
2014
Abstract The aim of the work was to study the influence of crystallinity and OH surface density on the photocatalytic activity of two commercial and two home-prepared TiO 2 powders. The samples were characterized by X-ray diffraction (XRD), thermogravimetric analysis (TG) and electron paramagnetic resonance (EPR) measurements. The photoactivity of the powders was tested employing the photodegradation of 4-nitrophenol (4-NP) and the selective oxidation of 4-methoxybenzyl alcohol (4-MBA) to 4-methoxybenzaldehyde ( p -anisaldehyde) under UV irradiation. An anti-correlation between oxidant power and selectivity of the various samples was found. A higher rate of 4-NP degradation was exhibited by…
Thermal and X-ray powder diffraction studies of aliphatic polyester dendrimers
2004
The syntheses and thermal and X-ray powder diffraction analyses of three sets of aliphatic polyester dendrimers based on 2,2-bis(hydroxymethyl)propionic acid as a repeating unit and 2,2-dimethyl-1,3-propanediol, 1,5-pentanediol, and 1,1,1-tris(hydroxymethyl)ethane as core molecules are reported. These dendritic polyesters were prepared in high yields with the divergent method. The thermal properties of these biodendrimers were evaluated with thermogravimetric analysis and differential scanning calorimetry. The thermal decomposition of the compounds occurred around 250 °C for the hydroxyl-ended dendrimers and around 150 °C for the acetonide-protected dendrimers. In addition, the crystallinit…
Adsorption isotherms and thermal behavior of hybrids based on quercetin and inorganic fillers
2019
We investigated the adsorption process of quercetin onto several inorganic fillers, such as kaolinite, calcium carbonate and alumina. Firstly, we performed equilibrium adsorption studies in order to determine the quercetin/filler adsorption isotherms, which were successfully fitted through the Langmuir model. Based on the adsorption data analysis, we estimated the maximum adsorption capacity of each filler as well as the Langmuir constant, which is related to the affinity between quercetin and the surfaces of the inorganic particles. Then, we prepared hybrids formed by fillers saturated with quercetin. The obtained composites were characterized by thermogravimetric analysis with the aim of …
Comparison of Permeation Measurements and Hybrid Density Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides
2014
The oxygen vacancy (VO••) formation enthalpy (ΔHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98–xSrxCo0.2Fe0.8O3−δ (x = 0.125–0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO•• and Sr-VO•• distances are analyzed. The strong dependence of formation enthalpy of VO•• on the Fe oxidation state due to variation in Sr and VO•• concentrations is discussed.
Nanocomposites of bacterial cellulose/hydroxyapatite for biomedical applications.
2008
In the present work, a nanocomposite material formed by bacterial cellulose (BC) networks and calcium-deficient hydroxyapatite (HAp) powders was synthesized and characterized. The HAp nanoparticles were previously prepared by a wet chemical precipitation method, starting from aqueous solutions of calcium nitrate and di-ammonium phosphate salts. Energy-dispersive spectroscopy reveals that the prepared HAp corresponds to calcium-deficient hydroxyapatite. BC-HAp nanocomposites were prepared by introducing carboxymethylcellulose (CMC) into the bacteria culture media. HAp nanoparticles were then introduced and remained suspended in the culture medium during the formation of cellulose nanofibrils…
An Approach on the Hydrogen Absorption in Carbon Black after Gamma Irradiation
2013
In this work, different samples of an industrial carbon black are used to study the hydrogen intake from an over pres-surized atmosphere and its changes due to alteration of its level of crystallinity produced by ¿-irradiation. The monitor-ing of the hydrogen adsorption was made by means of thermogravimetric analysis and by measurements of some elec-trical parameters as the Seebeck coefficient. X-ray diffraction shows that the irradiation diminishes the level of crystal-line perfection. These results show interesting possibilities to use carbon black as cheap hydrogen absorbers.
Nanocomposites based on esterified colophony and halloysite clay nanotubes as consolidants for waterlogged archaeological woods
2017
We have designed an innovative protocol for the consolidation of waterlogged archaeological woods by using acetone mixtures of halloysite clay nanotubes and a chemically modified colophony (Rosin). Firstly, we have investigated the thermal properties of HNTs/Rosin nanocomposites, which have been prepared by means of the casting method from acetone. The HNTs content have been systematically changed in order to study the influence of the inorganic filler on the thermal stability and glass transition process of Rosin. We have observed that the thermal properties of the hybrids are affected by the specific HNTs/Rosin interactions. Then, acetone dispersions of HNTs/Rosin composites at variable f…
Synthesis of Nanofibrillated Cellulose by Combined Ammonium Persulphate Treatment with Ultrasound and Mechanical Processing
2018
Ammonium persulfate has been known as an agent for obtaining nanocellulose in recent years, however most research has focused on producing cellulose nanocrystals. A lack of research about combined ammonium persulfate oxidation and common mechanical treatment in order to obtain cellulose nanofibrils has been identified. The objective of this research was to obtain and investigate carboxylated cellulose nanofibrils produced by ammonium persulfate oxidation combined with ultrasonic and mechanical treatment. Light microscopy, atomic force microscopy (AFM), powder X-Ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA) and Zeta potential measure…
Straightforward preparation of highly loaded MWCNT-polyamine hybrids and their application in catalysis
2020
Multiwalled carbon nanotubes (MWCNTs) were easily and efficiently functionalised with highly cross-linked polyamines. The radical polymerisation of two bis-vinylimidazolium salts in the presence of pristine MWCNTs and azobisisobutyronitrile (AIBN) as a radical initiator led to the formation of materials with a high functionalisation degree. The subsequent treatment with sodium borohydride gave rise to the reduction of imidazolium moieties with the concomitant formation of secondary and tertiary amino groups. The obtained materials were characterised by thermogravimetric analysis (TGA), elemental analysis, solid state 13C-NMR, Fourier-transform infrared spectroscopy (FT-IR), transmission ele…