Calculation of surface tension of metals using density gradient theory and PC-SAFT equation of state

Mousazadeh, Mohammad H.; Faramarzi, E.

doi:10.1016/j.fluid.2010.11.006

Cited by 9 publications

(5 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…DGT is rooted in the early treatment of van der Waals, which is re-discovered and popularized by Cahn and Hilliard . Although DGT has proven to provide a good representation of the interfacial tension, it needs an influence parameter for pure fluids and adjustable parameters for mixtures, which have to be estimated from experimental interfacial tension data. − Therefore, the predictive capability of the approach inevitably declines in the case of mixtures. Meanwhile, DFT is constructed on the minimized free energy functional of the interface, which has shown some advantages over DGT since these influence parameters are no longer needed. − …”

Section: Introductionmentioning

confidence: 99%

“…In recent years, several versions of the SAFT approach have emerged, including SAFT-VR, , soft-SAFT, PC-SAFT, SAFT-γ, , and FMSA-SAFT . Some of them have been employed to describe the interfacial properties of fluids and fluid mixtures, such as PC-SAFT, − , soft-SAFT, − and SAFT-VR. ,, Although these practical calculations yield encouraging results, their further improvement is difficult: a common dissatisfaction of PC-SAFT, soft-SAFT, and SAFT-VR is their accompanying mixing rules, especially for unsymmetrical mixtures, such as nonpolar–polar, nonpolar–associating, and polar–associating systems. The main reason lies in their inaccurate distribution functions of different fluid molecules.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Prediction of Interfacial Structure and Tension of Binary Mixtures Containing Carbon Dioxide

Chen

2012

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

In this work, a density functional approach was applied to describe the interfacial thermodynamic properties of CO 2 binary mixtures including CO 2 + heptane, CO 2 + acetone, CO 2 + ethanol, and CO 2 + water. In the theoretical model, the first-order mean spherical approximation statistical associating fluid theory (FMSA-SAFT) was incorporated to describe the chemical potential of the bulk term, while, for inhomogeneous potential, the modified fundamental measure theory (MFMT) was employed to describe the hard sphere contribution, and a weighted density approximation was adopted for the attractive contribution. Without any adjustable parameter, the theoretical calculations have been well-testified by the available experimental data, showing a good predictive capability of the theory to the interfacial structure and tensions of CO 2 binary mixtures with nonpolar, polar, and associating fluids.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Prediction of Interfacial Structure and Tension of Binary Mixtures Containing Carbon Dioxide

Chen

2012

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…Currently, several methods have been presented for the estimation of IL properties (Jacquemin et al, 2008a, Jacquemin et al, 2008b, Lazzús, 2009, Gardas and Coutinho, 2009, Huang et al, 2013, Mousazadeh and Faramarzi, 2011. Among them, GC-based methods are popular since these methods can be used easily and they are also the basis of using the CAMD method, which in a systematic manner can identify optimal ILs containing the desired properties for specific applications confidently and rapidly, as mentioned above.…”

Section: Gc-based Property Modelsmentioning

confidence: 99%

Integrated ionic liquid and process design involving azeotropic separation processes

Chen

Gani

Kontogeorgis

et al. 2019

Chemical Engineering Science

View full text Add to dashboard Cite

In process industries, separation techniques need to be employed to match product quality and purity specifications. Most vapour-liquid based separation techniques involving the separation of close-boiling or azeotropic as well as gaseous mixtures are energy intensive. Downstream separations from bioreactors are, on the other hand, difficult because of relatively small amounts of products in large amounts of reactants and carriers such as water. With growing energy and environmental challenges, novel, sustainable and innovative separation techniques are receiving increasing attention. Because of their non-volatility and other tuneable properties, ionic liquids (ILs) based separation techniques are promising alternatives. In this work, a systematic method that combines group contribution (GC)-based property prediction and IL-based separation process design is presented. That is, the optimal IL molecular structure and the corresponding optimal flowsheet configuration for a specific IL-based separation process are simultaneously identified. Case studies involving the separation of azeotropic mixtures such as ethanol-water and acetone-methanol are presented to highlight the application of the method for synthesisdesign of the IL-based separation technology.

show abstract

“…For instance, some semiempirical models were built with DGT plus the cubic EOSs . In addition, some theory based EOSs such as the Sanchez–Lacombe EOS, the associating perturbed anisotropic chain theory, the statistical associating fluid theory (SAFT), the perturbed‐chain SAFT (PC‐SAFT), and the soft‐SAFT, were also connected with DGT to describe the surface tensions for different fluids. Similar to DGT, DFT also treated the densities across two bulk phases as a continuous function and were combined with EOS for the computation of surface tension.…”

Section: Introductionmentioning

confidence: 99%

Calculation of surface tensions for liquid mixtures using the SWCF‐VR EOS and Butler‐type method

Peng

et al. 2019

AIChE Journal

View full text Add to dashboard Cite

A generalized surface tension model for various types of liquid mixtures by coupling the equation of state for square-well chain fluids with variable ranges and Butler type method was presented. Transferable molecular parameters fitted from experimental pVT of pure fluids were used. The reliability of this model were tested with liquid mixtures including 87 conventional fluid mixtures, 20 aqueous alcohol-amine solutions, 12 ionic liquid solutions, 7 polymer solutions, and 4 liquid alloys. The overall average absolute deviations in correlations with one parameter for all binary mixtures, in predictions for all conventional binary mixtures except aqueous solutions and for all ternary mixtures are 1.94%, 1.82%, and 2.69%, respectively. The potential application of the model in simultaneously describing the phase equilibrium and surface tensions was partially verified. The results demonstrate that this model has an overall robustness and reliability in calculations of surface tensions for various liquid mixtures. K E Y W O R D S Butler equation, equation of state, liquid mixture, surface tension, SWCF-VR 1 | INTRODUCTION The surface tensions of liquid mixtures greatly influence many industrial processes such as absorption, adsorption, distillation, liquid-liquid split, evaporation, filtration, and so on, where the desirable surface tensions are needed for efficient heat, mass, and momentum transfer across phase interface. Therefore, the accurate determination and adjustment of surface tensions are essential to the development of the above chemical processes. As such, a robust model for surface tensions plays a central role in the task for saving time, labor, and cost.So far, many efforts have been contributed to develop the surface tension models for pure compounds or mixtures based on empirical and/or theoretical methods.

show abstract

Calculation of surface tension of metals using density gradient theory and PC-SAFT equation of state

Cited by 9 publications

References 26 publications

Prediction of Interfacial Structure and Tension of Binary Mixtures Containing Carbon Dioxide

Prediction of Interfacial Structure and Tension of Binary Mixtures Containing Carbon Dioxide

Integrated ionic liquid and process design involving azeotropic separation processes

Calculation of surface tensions for liquid mixtures using the SWCF‐VR EOS and Butler‐type method

Contact Info

Product

Resources

About