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Urlic, L.E.; Florusse, Louw J.; Straver, E.J.M.; Degrange, Sandrine; Peters, Cor J.

doi:10.1023/a:1023575405777

Cited by 20 publications

(4 citation statements)

References 13 publications

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“…However, after we had submitted this article, another article in which the gradient theory is applied to mixtures composed of methane, butane and decane, was published [55]. Unfortunately, no interfacial tension data being available for this system, the authors could not compare the computational results with, which does not allow to conclude upon the ability of the theory to predict the surface tensions of such mixtures.…”

Section: Surface Tension Estimationmentioning

confidence: 99%

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Miqueu

Mendiboure

Graciaa

et al. 2004

Fluid Phase Equilibria

160

177

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Section: Surface Tension Estimationmentioning

confidence: 99%

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Miqueu

Mendiboure

Graciaa

et al. 2004

Fluid Phase Equilibria

160

177

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“…At about the same time, Poser and Sanchez 27 combined a lattice theory with DGT to describe the interfacial tension of hydrocarbon mixtures and polymeric systems. Peters and collaborators have made extensive use of the density gradient approach with the PR EOS or with the Associating-Perturbed-Anisotropic-Chain Theory (APACT) to study binary and ternary mixtures of carbon dioxide + butane + decane 28,29 , water + benzene 30,31 , water + ethanol + hexane 31,32 , and gas condensates of n-alkane mixtures 33 . Similar studies with cubic EOSs have been made to describe the interfacial tension of a wide variety of mixtures including: light gases (carbon dioxide, nitrogen or methane) and hydrocarbons [34][35][36] ; refrigerants, nitrogen, argon, alkanes and carbon dioxide 37 ; and associating and non-associating mixtures 38,39 .…”

mentioning

confidence: 99%

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

Llovell

Galindo

Blas

et al. 2010

The Journal of Chemical Physics

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The SAFT-VR DFT Helmholtz free energy functional developed by Gloor et al., [J. Chem. Phys. 121, 12740 (2004)] is revisited and generalised to treat mixtures. The functional, which is based on the statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) for homogeneous fluids, is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In this work, two different functionals are compared. In the first, one uses a mean-field version of the theory to treat the long-range dispersive interaction, incorporating an approximate treatment of the effect of the correlations on the attractive energy between the segments by introducing a short range attractive contribution in the reference term. In the second, one approximates the correlation function of the molecular segments in the inhomogeneous system with that of a homogeneous system with an average density of the two positions, following the ideas 2

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“…We introduce and validate this method using a model natural gas condensate characterised experimentally by Urlic et al [60]. Urlic et al measured bubble and dew points for a model natural gas condensate with x C1 = 0.6, x C4 = 0.31 and x C10 = 0.09.…”

Section: Natural Gas Condensatementioning

confidence: 99%

“…The reference case (enabling calculation of the bubble point pressure) for this study usesan N V T -Gibbs ensemble simulation of cubic vapor and liquid boxes, each with initial box lengths of 55Å. After equilibration, the actual liquid composition was found to be slightly enriched in n-decane relative to the target composition by Urlic et al [60], with x C1 = 0.570±0.004, x C4 = 0.310±0.002, and x C10 = 0.120±0.002.Using the pressure measured in the vapor box of the N V T -Gibbs simulation, p = 16220±40 MPa, simulations in the N pT -Gibbs and N pT ensembles were also run for 100k MC cycles. Partial molar properties from the GEMC simulations are compared to those calculated using numerical differentiation of single-box simulations in the N pT ensemble, with incremental changes in N i holding N j =i constant (Eq.…”

Section: Natural Gas Condensatementioning

confidence: 99%

Partial molar properties from molecular simulation using multiple linear regression

Josephson

Singh

Minkara³

et al. 2019

Molecular Physics

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Partial molar volumes, energies, and enthalpies can be computed from N pT -Gibbs ensemble simulations through a post-processing procedure that leverages fluctuations in composition, total volume, and total energy of a simulation box. By recording the instantaneous box volumes V and instantaneous number of molecules Ni of each of n species for M frames, a large M × n matrix N is constructed, as well as the M × 1 vector V. The 1 × n vector of partial molar volumesV may then be solved using N •V = V. A similar construction permits calculation of partial molar energies using M instantaneous measurements of the total energy of the simulation box, and N •Ū = U. Partial molar enthalpies may be derived fromŪ,V, and pressure p. These properties may be used to calculate enthalpy and entropy of transfer (absorption, extraction, and adsorption) for species in complex mixtures. The method is demonstrated on three systems in the N pT -Gibbs ensemble: a highly compressible natural gas condensate of methane, n-butane, and n-decane, the liquid-phase adsorption of 1,5-pentanediol and ethanol onto the MFI zeolite, and a relatively incompressible mixture of ethanol, n-dodecane, and water at liquid-liquid equilibrium. Property predictions are compared to those from numerical differentiation of simulation data sequentially changing the composition and from equations of state. The method can also be extended to reaction equilibria in a closed system and is applied to a reactive first-principles Monte Carlo simulation of compressed nitrogen/oxygen.

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Cited by 20 publications

References 13 publications

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

Partial molar properties from molecular simulation using multiple linear regression

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