Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates…
2011
Positively charged supramolecular aggregates formed in vacuo by n AOTNa (sodium bis(2-ethylhexyl)sulfosuccinate) molecules and n(c) additional sodium ions, i.e. [AOT(n)Na(n+n(c))](n(c)), have been investigated by molecular dynamics (MD) simulations for n = 1-20 and n(c) = 0-5. Statistical analysis of physical quantities like gyration radii, atomic B-factors and moment of inertia tensors provides detailed information on their structural and dynamical properties. Even for n(c) = 5, all stable aggregates show a reverse micelle-like structure with an internal solid-like core including sodium counterions and surfactant polar heads surrounded by an external layer consisting of the surfactant alky…
Thermophysical properties of binary mixtures of 1-butyl-1-methylpyrrolidinium trifluoromethanesulfonate ionic liquid with alcohols at several tempera…
2018
Abstract Densities, speeds of sound, and refractive indices for the binary systems made up by 1-butyl-1-methylpyrrolidinium trifluoromethanesulfonate and methanol, ethanol, 1-propanol, or 2-propanol, as well as for the pure components, have been measured covering the whole range of compositions at atmospheric pressure and T = (278.15–338.15) K. From densities and speeds of sound, isentropic compressibilities were calculated using the Newton-Laplace equation. Liquid ideal-mixture properties have been defined and calculated, and they have been used to determine excess molar volumes, excess isentropic compressibilities, and deviations in refractive indices. Excess and deviations in properties …
Confinement in micropores and enthalpies of physisorption
1994
Abstract The use of quasi-equilibrium volumetry associated with isothermal microcalorimetry at 77 K allows direct measurement of the interactions on adsorption of simple probe molecules within well crystallised aluminophosphate and zeolite molecular sieves. Four particular cases are presented which show: the effect of varying micropore diameter, the effect of adsorbing molecules with a favourable geometric compatibility with a given micropore system, the effect of varying the field potential within a given micropore system and finally, the effect of variable selective blocking of the micropore system.
Thermodynamics of transfer of polar additives from the aqueous to the dodecylsurfactant micellar phases
1990
The enthalpies of transfer from water to aqueous surfactant solutions, ΔH(W→W+S), of polar additives have been determined as a function of the surfactant concentration at fixed additive concentration. The surfactants used are sodium dodecylsulfate (NaDS), dodecyltrimethylammonium bromide and dodecyldimethylamine oxide (DDAO). The additives used are iso-butanol t-butanol, butoxyethanol, phenol, benzene, tributylphosphine oxide (TBPO), octyldimethylphosphine oxide (ODPO), octydimethylamine oxide (ODAO), DDAO and NaDS. A maximum was observed in the plots of ΔH(W→W+S) vs. fsms curves for ODPO and ODAO in NaDS while a small minimum was observed for TBPO. The experimental data are rationalized on…
Interactions of lysozyme with hydrophilic and hydrophobic polymethacrylate stationary phases in reversed phase chromatography (RPC)
1994
Two silicas, one with a mean pore diameter of 30 nm and the other non-porous, were coated with polymethacrylates of increasing hydrophobicity in the sequence: poly-2-hydroxyethylmethacrylate (P2HEMA)1 polyethylmethacrylate (PEMA) and poly-n-octylmethacrylate (POMA). Association constants, Kass, between lysozyme and the coated silicas were determined by means of frontal analysis, and the apparent heats of adsorption, delta Happ, by means of microcalorimetry. Using Kass and delta Happ the changes in the apparent free energy, delta Gapp, and in the apparent entropy, delta Sapp, were calculated at a concentration of lysozyme < 10 mumol/l. The association between the lysozyme and the coated sili…
Microemulsions: Phase transitions and their dynamics
2007
By differential scanning microcalorimetry we investigate temperature-induced phase transitions and their dynamics in mixtures of water, oil and a non-ionic surfactant. Special emphasis is on an investigation of the transition from a lamellar to a microemulsion phase and on the emulsification failure. The first-order phase transition from a lamellar to a microemulsion phase leads to heat changes up to 1k BT per surfactant molecule. These large values for the latent heat are quantitatively described by an interfacial model which takes into account the temperature dependence of the spontaneous curvature.
Myoglobin on Silica: A Case Study of the Impact of Adsorption on Protein Structure and Dynamics
2013
International audience; If protein structure and function changes upon adsorption are well documented, modification of adsorbed protein dynamics remains a blind spot, despite its importance in biological processes. The adsorption of metmyoglobin on a silica surface was studied by isotherm measurements, microcalorimetry, circular dichroïsm, and UV-visible spectroscopy to determine the thermodynamic parameters of protein adsorption and consequent structure modifications. The mean square displacement and the vibrational densities of states of the adsorbed protein were measured by elastic and inelastic neutron scattering experiments. A decrease of protein flexibility and depletion in low freque…
The equilibrium structure and fundamental vibrational frequencies of dioxirane
1998
Complete sets of quadratic and cubic force constants calculated for four isotopomers of dioxirane (CH2OO) are used to estimate vibration-rotation interaction contributions to observed values of rotational constants (B″), thereby yielding empirical estimates of the corresponding equilibrium values (Be). At the highest levels of theory, least-squares refinements of atomic coordinates to both the empirical Be values and the associated isotope shifts yield consistent sets of structural parameters. Recommended values are re(CO)=1.3846±0.0005 A; re(OO)=1.5133±0.0005 A; re(CH)=1.0853±0.0015 A and θe(HCH)=117.03±0.20°. Semidiagonal quartic force constants (in the normal coordinate representation) a…
From Heuristics to Humble Theories in Physics Education: The Case of Modelling Personal Appropriation of Thermodynamics in Naturalistic Settings
2014
This paper concerns the analysis of data collected during the implementation of a teaching proposal on thermodynamics in a class of 20 students (17 year-olds) of a scientifically-oriented secondary school in Italy. After a brief presentation of the teaching proposal design and of the notion of learning environment as properly complex territory, the results of two levels of analysis are discussed. The first level regards a phenomenological (bottom-up) analysis of a selection of individual interviews to students. The analysis allowed us: i) to reconstruct how different students approached the study of thermodynamics; ii) to show in what sense we can infer, in the words of Confrey, that the te…
An experimental and kinetic modeling study on the oxidation of 1,3-dioxolane
2021
International audience; The modern catalytic or enzymatic advances allow the production of novel biofuel. Among them, 1,3dioxolane can be produced from formaldehyde and ethylene glycol, both can be obtained from biomass. In this study, the oxidation of 1,3-dioxolane is studied at stoichiometric conditions. The ignition delay times of 1,3-dioxolane/O 2 /inert mixtures were measured in a shock tube and in a rapid compression machine at pressures of 20 to 40 bar and temperatures ranging from 630 to 1300 K. The pressure profiles recorded in the rapid compression machine show a first stage of ignition enlightening the influence of the low temperature chemistry of combustion. Furthermore, mole fr…