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

scholarly journals Modeling interfacial properties of ionic liquids with ePC-SAFT combined with density gradient theory

2021 ◽  
Vol 536 ◽  
pp. 112984 ◽  
Author(s):  
Yunhao Sun ◽  
Zhida Zuo ◽  
Gulou Shen ◽  
Christoph Held ◽  
Xiaohua Lu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Density Gradient ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Density Gradient Theory

scholarly journals Vapor-liquid interfacial properties of the system cyclohexane + CO2: Experiments, molecular simulation and density gradient theory

2021 ◽  
Author(s):  
Simon Stephan ◽  
Stefan Becker ◽  
Kai Langenbach ◽  
Hans Hasse
Keyword(s):  
Density Gradient ◽  
Md Simulation ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Pendant Drop ◽  
Pure Substances ◽  
Density Gradient Theory ◽  
Relative Adsorption ◽  
Good Agreement ◽  
Vapor Liquid

Properties of the vapor-liquid interface of the binary mixture cyclohexane + CO2 as well as for the two pure substances are reported. The data were obtained from pendant drop experiments (Exp), molecular dynamics (MD) simulation, and density gradient theory (DGT) in combination with the PCP-SAFT equation of state. The following interfacial properties were studied: surface tension (Exp, MD, DGT), relative adsorption (Exp, MD, DGT), enrichment (MD, DGT), and interfacial thickness (MD, DGT). The measurements were carried out at temperatures between 303.15 K and 373.15 K and pressures up to 6 MPa. Furthermore, bulk VLE properties were computed by MD and PCP-SAFT and compared to experimental data from the literature. Data from experiment, MD, and DGT were found to be in good agreement throughout.

Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures

2020 ◽  
Vol 22 (46) ◽  
pp. 27121-27133
Author(s):  
Esteban Cea-Klapp ◽  
José Manuel Míguez ◽  
Paula Gómez-Álvarez ◽  
Felipe J. Blas ◽  
Héctor Quinteros-Lama ◽  
...  
Keyword(s):  
Equation Of State ◽  
Molecular Dynamic ◽  
Density Gradient ◽  
Molecular Modelling ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Modelling Techniques ◽  
Density Gradient Theory

Liquid–liquid interfacial properties of methanol plus n-alkane mixtures are investigated by two complementary molecular modelling techniques: molecular dynamic simulations (MD) and density gradient theory (DGT) coupled with the PC-SAFT equation of state.

Sign in / Sign up

Export Citation Format

Share Document