Search results for "Gibbs"
showing 10 items of 164 documents
Influence of Molar Mass Distribution on the Compatibility of Polymers
1996
Abstract Phase equilibria were calculated by means of a new method (direct minimization of the Gibbs energy of mixing) for polymer blends consisting of monodisperse polymer A and polydisperse polymer B. The results obtained for a Schulz-Flory distribution of B (molecular nonuniformity U = (M w/M n) −1 = 1 and 100 components of model B) agree quantitatively with that of computations on the basis of continuous thermodynamics. The influence of U B on the miscibility of A and B in 1:1 mixtures was studied for constant M w of B, quantifying the incompatibility of the polymers by the length of the tie lines. The outcome of these calculations demonstrates that the typical effect of an augmentation…
A comparative study between cosolvent and cononsolvent ternary polymer systems through the preferential adsorption coefficient
1993
Sorption equilibrium of polystyrene and poly (dimethyl siloxane) in mixed solvents has been monitored by means of the preferential adsorption coefficient experimentally determined from intensity light scattering measurements. The pairs of solvents used to dissolve each polymer sample have been selected for the purpose to perform cosolvent and cononsolvent ternary polymer systems. Flory-Huggins formalism including ternary interactions has been used to predict the sorption equilibrium for the cosolvent system and, for the first time, for cononsolvent ones. Moreover, the proportionality between binary and ternary interactions, recognized by Pouchly, is also corroborated for both ternary polyme…
Entropy theory and glass transition: A test by Monte Carlo simulation
1997
This article reviews the results of a test of the Gibbs-DiMarzio theory by Monte Carlo Simulation. The simulation employed the bond-fluctuation model on a simple cubic lattice. This model incorporates two kinds of interactions: the excluded volume interaction among all monomers of the melt and an internal energy of the chains, which favors large bonds and makes the chains stiffen with decreasing temperature. The stiffening of the chains leads to an increase of their volume requirements, which competes with the packing constraints at low temperatures. This competition strongly slows down the structural relaxation of the melt and induces the glassy behavior. The model therefore takes into acc…
Correlation between transport and equilibrium properties through the ternary interaction parameter for cosolvent and cononsolvent polymeric systems
1992
A study of the ternary polymer systems dimethyl formamide-ethyl acetate-polystyrene, chloroform-1,4 dioxane-polystyrene and tetrahydrofuran-chloroform-polystyrene was carried out by viscosity and light scattering at 298 K. A good correlation has been found between the excess intrinsic viscosity, unperturbed polymer dimensions, second virial coefficient and the excess Gibbs free energy by using a ternary interaction parameter, dependent on molecular weight. This modification enables the conversion between transport and equilibrium properties.
Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface
2016
Using density functional theory (DFT) calculations, we address the adsorption of O2 and the coadsorption of gold species and oxygen molecules on a Mo-doped CaO(001) surface with 1.25% impurity concentration. With the help of the Born–Haber thermodynamic cycle, the enhanced binding of an oxygen molecule on Ca(Mo)O is attributed to energy gain owing to simultaneous electron transfer from the dopant to the molecule and lattice relaxations. We consider three coadsorption structures for an Au atom and O2 molecule with different Au–O2 distances. The calculations demonstrate that the coadsorption structures take one electron from the dopant and the O–Au–O chain structure is thermodynamically more …
Local LGCP estimation for spatial seismic processes
2020
Using recent results for local composite likelihood for spatial point processes, we show the performance of advanced and flexible statistical models to describe the spatial displacement of earthquake data. Local models described by Baddeley (2017) allow for the possibility of describing both seismic catalogs and sequences. When analysing seismic sequences, the analysis of the small scale variation is the main issue. The interaction among points is taken into account by Log-Gaussian Cox Processes models through the estimation of the parameters of the covariance of the Gaussian Random Field. In their local version these parameters are allowed to vary spatially, and this is a crucial aspect fo…
Advanced spatio-temporal point processes for the Sicily seismicity analysis
2018
Due to the complexity of the generator process of seismic events, we study under several aspects the interaction structure between earthquake events using recently developed spatio-temporal statistical techniques and models. Using these advanced statistical tools, we aim to characterise the global and local scale cluster behaviour of the Easter Sicily seismicity considering the catalogue data since 2006, when the Italian National Seismic Network was upgraded and earthquake location was sensibly improved. Firstly, we characterise the global complex spatiotemporal interaction structure with the space-time ETAS model where background seismicity is estimated non-parametrically, while triggered …
Bayesian Hierarchical Models for Random Routes in Finite Populations
1996
In many practical situations involving sampling from finite populations, it is not possible (or it is prohibitely expensive) to access, or to even produce, a listing of all of the units in the population. In these situations, inferences can not be based on random samples from the population. Random routes are widely used procedures to collect data in absence of well defined sampling frames, and they usually have either been improperly analyzed as random samples, or entirely ignored as useless. We present here a Bayesian analysis of random routes that incorporates the information provided but carefully takes into account the non- randomness in the selection of the units.
LFER and the Effect of Temperature on Oxyanion Adsorption by Goethite
2019
A linear relationship between the Gibbs free energy, ΔGr,H+, of the aqueous complex deprotonation reaction, and the Gibbs free energy, ΔGr,ads, of bidentate surface complexation reaction of oxyanions was derived from modelling of temperature dependent batch equilibrium adsorption experiments. As exemplified in this study, this relationship may be exploited to predict temperature-dependent adsorption behavior of oxyanions not yet known such as pertechnetate.
Simuloidun jäähdytyksen suppenemislause
2013
Tämä pro gradu -tutkielma käsittelee simuloitu jäähdytys -nimisen kombinatorisen optimointimenetelmän teoriaa ja käytäntöä. Esimerkiksi kuvankäsittelyssä sovelletun algoritmin ideana on löytää annetulla joukolla määritellyn reaaliarvoisen energiafunktion globaali minimikohta sallimalla - ei pelkästään energiaa vähentäviä - vaan myös energiaa kasvattavia siirtymiä lähtöjoukon alkioiden välillä. Tilastolliseen fysiikkaan analogian omaavan, Gibbsin jakauman ominaisuuksiin pohjautuvan menetelm än matemaattisena perustana toimivat epähomogeeniset Markovin ketjut, joiden suppenemista tarkastellaan Dobrushinin kontraktiokerroinmenetelmän avulla. Simuloidun jäähdytyksen suppenemislause, joka takaa …