Showing papers in "Fluid Phase Equilibria in 2005"

TL;DR: In this article, the authors propose a method for measuring the performance of a single node in a set of images.ING and INDEXING, e.g., this article.

TL;DR: In this article, the congruent melting points of two types of TBAB hydrates were determined from the phase diagram of semiclathrate hydrate nucleation under the condition of atmospheric pressure, latent and specific heats capacity of TBA-n-butyl ammonium bromide (TBAB) hydrate.

TL;DR: In this article, the authors compared the group segment numbers and interaction energy parameters between groups for the group contribution non-random lattice-fluid equation of state for room temperature ionic liquids and carbon dioxide.

TL;DR: In this paper, the state-of-the-art in hydrate kinetics are presented, with challenges for the future, and the transitions from avoidance to risk management are presented.

TL;DR: In this paper, the dynamics of CH 4 replacement in CH 4 hydrate with high-pressure CO 2 was observed with in situ laser Raman spectroscopy at temperatures ranging from 271.2 to 275.2 K and at an initial pressure of 3.25 MPa.

TL;DR: In this paper, a novel method has been developed for deriving these volume and surface parameters from the Polarizable Continuum Model (PCM) which is widely used for studying solvation effects, where the solute is represented by a charge distribution in a molecular shaped cavity embedded in an infinite polarizable dielectric medium.

TL;DR: In this article, a generalized algorithm for characterizing heavy oils and predicting asphaltene precipitation from n-alkane diluted heavy oils at various conditions is proposed, which is based on regular solution theory with a liquid-liquid equilibrium.

TL;DR: In this article, the Deshmukh-Mather model was applied to estimate CO2 loading and carbamate concentration in aqueous solutions of single and mixed amines.

TL;DR: In this paper, a single LSER equation with a different combination of descriptors was proposed to replace the two equations that have been used so far, and the overall performance of this single equation is identical to the two LSER equations used before, but the thermodynamic cycle can be applied and it appears to give better results for highly fluorinated compounds.

TL;DR: Jaubert and Mutelet as mentioned in this paper developed a group contribution method aimed at estimating the temperature dependent binary interaction parameters (kij(T)) for the widely used Peng-Robinson equation of state.

TL;DR: In this paper, a simple temperature dependence was developed and a straightforward parameterization procedure established for cubic three-parameter density functionalities, and it was shown that the van der Waals repulsion is more capable than the Carnahan-Starling term to follow the P v T behavior of real fluids.

TL;DR: In this paper, the UNIQUAC model was used to measure the VLE of methanol, ethanol, 2-propanol, acetone, tetrahydrofuran (THF), and water.

TL;DR: In this article, the first time vapor-liquid equilibrium (VLE) data for ternary systems containing ionic liquids are reported and the experimental VLE data of the binary systems were correlated using the Wilson, NRTL and UNIQUAC models.

TL;DR: In this paper, a thermodynamic model based on the electrolyte nonrandom two-liquid (ENRTL) theory was developed to describe the equilibrium behavior of the solvent, and it was shown that the carbamate stability of piperazine and PZ resembles primary amines and gave approximately equal values for the heats of reaction, ΔHrxn (18.3 and 16.5 kJ/mol).

TL;DR: In this paper, the effect of different factors on the phase behavior of imidazolium-based ionic liquids with alcohols was studied, focusing on ILs with somewhat longer alkyl chains on the cation.

TL;DR: In this article, the solubility of carbon monoxide in the ionic liquid 1-N -butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF 6 ]) for temperatures from 293 to 373 K and pressures up to about 10 MPa was investigated.

TL;DR: In this paper, the predictive Soave-Redlich-Kwong (PSRK) group contribution equation of state was extended by the introduction of additional structural groups (F2, Cl2, Br2, HCN, NO2, CF4, O3 and ClNO).

TL;DR: In this paper, the Perturbed-Chain SAFT (PC-SAFT) equation of state is applied to a number of different systems containing non-polar and associating and polar substances including gases, solvents, homopolymers as well as copolymers.

TL;DR: In this paper, the structure and diffusion properties have been studied for ethanol/water mixtures at 298.15 K and atmospheric pressure by molecular dynamics (MD) simulation, which was performed using a relatively simple rigid site-site model for ethanol and the TIP4P model for water.

TL;DR: In this article, an overview of methods for calculating free energies by molecular simulation is given, with particular focus on issues of performance and accuracy, and a metric that connects to the accuracy of a calculation as a function of sampling length.

TL;DR: In this paper, a new rigid anisotropic united atom molecular model based on Lennard-Jones and coulombic interactions is developed for the solvent ethanol, adjusted to experimental pure component saturated liquid density and vapor pressure data.

TL;DR: In this article, the impact of ethanol use on the transportation fuels industry is discussed, and the authors use thermodynamics as a unifying theme to understand these phenomena, and review available data and the state-of-the-art in modeling these effects.

TL;DR: In this paper, the self-diffusion coefficients of the cation and anion species in 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6], were independently determined over a wide temperature range by observing 1H and 19F nuclei with the pulsed-field gradient spin-echo NMR technique.

TL;DR: In this article, the Raman spectra suggest that H2 is not enclathrated in the hydrate-cages and behaves only like the diluent gas toward the formation of CO2 hydrate.

TL;DR: In this article, a high pressure, variable volume visual cell was used to perform static measurements of phase equilibria involving carbon dioxide and four different alkanes: n-heptane, 2,2,4-trimethyl pentane (isooctane), 2,5-dimethyl hexane and 3-methyl pentane.

TL;DR: In this article, the assumption that internal pressure is a measure of the physical solubility parameter was made, i.e. representing the dispersion and polar forces. But this assumption was not considered in this paper.

TL;DR: In this article, a group contribution (GC) method for pure compound parameters was proposed in a previous work, and the results showed that the GC parameters yield even better results for binary mixtures than those adjusted directly on the pure compounds (specific parameters).

TL;DR: In this article, a thermodynamic model with a single parameter is proposed that accurately represents oligomer distribution and titratable acidity over the full range of lactic acid concentrations.

TL;DR: In this article, the activity coefficients of methanol, ethanol, propanol-1 and benzene in the ionic liquid were determined from the VLE data and described formally by using the NRTL equation.