Investigation of Bulk and Interfacial Properties for Nitrogen and Light Hydrocarbon Binary Mixtures by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

2009 ◽  
Vol 48 (23) ◽  
pp. 10734-10739 ◽  
Author(s):  
SongTao Liu ◽  
Dong Fu ◽  
JianYi Lu
Keyword(s):  
Density Gradient ◽  
Binary Mixtures ◽  
Interfacial Properties ◽  
Light Hydrocarbon ◽  
Gradient Theory ◽  
Statistical Associating Fluid Theory ◽  
Fluid Theory ◽  
Density Gradient Theory

scholarly journals Interfacial Properties of Binary Lennard-Jones Mixtures by Molecular Simulation and Density Gradient Theory

2021 ◽  
Author(s):  
Simon Stephan ◽  
Kai Langenbach ◽  
Hans Hasse
Keyword(s):  
Density Gradient ◽  
Binary Mixtures ◽  
Md Simulation ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Combination Rule ◽  
Lennard Jones ◽  
High Boiling Point ◽  
Density Gradient Theory ◽  
Relative Adsorption

A systematic study of interfacial properties of binary mixtures of simpleuids wascarried out by molecular dynamics (MD) simulation and density gradient theory(DGT). Theuids are described by the Lennard-Jones truncated and shifted potentialwith truncation radius of 2.5 diameters (LJTSuid). The following interfacialproperties were studied: surface tension, relative adsorption, enrichment, and interfacialthickness. A recently developed equation of state for the LJTSuid (PeTS EOS)was used as basis for the DGT. Six binary mixtures (components 1 + 2) were studiedat a constant temperature, which was chosen such that the high-boiling component1 is subcritical while the low-boiling component 2 is either subcritical or supercritical.Furthermore, a parameter ? in the combination rule for the unlike dispersiveinteraction was varied such that the resulting mixtures showed three types of behavior:high-boiling azeotrope, ideal, and low-boiling azeotrope. The parametersof the LJTS potential, including ?, were also used in the PeTS EOS without anyadjustment. Despite this simple approach, excellent agreement between the resultsof the PeTS EOS and the MD results for the phase equilibrium and the interfacialproperties is observed. Enrichment at the interface is only found for the low-boilingcomponent 2. The enrichment increases with decreasing concentration of component2 and is favored by high boiling point di?erences of the pure components 1 and 2 andpositive deviations from Raoult's law for the mixture 1 + 2.

Interfacial Properties for MEA and MEA-Water Mixtures

2013 ◽  
Vol 765-767 ◽  
pp. 3166-3169
Author(s):  
Lin Wei ◽  
Hui Min Hao ◽  
Lin Feng ◽  
Dong Fu
Keyword(s):  
Experimental Data ◽  
Aqueous Solutions ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Surface Tensions ◽  
Statistical Associating Fluid Theory ◽  
Molecular Parameters ◽  
Fluid Theory ◽  
Influence Parameter ◽  
Density Gradient Theory

The perturbed-chain statistical associating fluid theory (PC-SAFT) and density-gradient theory (DGT) were used to construct an equation of state (EOS) for the bulk and interfacial properties of monoethanolamine (MEA) and its aqueous solutions. The molecular parameters and influence parameter were regressed by fitting the experimental data of phase equilibria and surface tensions. With the molecular parameters and influence parameter as input, the surface tensions of MEA aqueous solutions were correlated satisfactorily.

Modelling interfacial properties of ionic liquids with ePC-SAFT combined with density gradient theory

2016 ◽  
Vol 114 (16-17) ◽  
pp. 2492-2499 ◽  
Author(s):  
Gulou Shen ◽  
Christoph Held ◽  
Xiaohua Lu ◽  
Xiaoyan Ji
Keyword(s):  
Ionic Liquids ◽  
Density Gradient ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Density Gradient Theory
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