Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems

Mu X, Frank F, Alpak FO, Chapman WG (2017)

Publication Language: English

Publication Type: Journal article, Original article

Publication year: 2017

Journal

Fluid Phase Equilibria Elsevier

Book Volume: 435

Pages Range: 118–130

DOI: 10.1016/j.fluid.2016.11.024

Abstract

Density gradient theory (DGT) allows fast and accurate determination of surface tension and density profile through a phase interface. Several algorithms have been developed to apply this theory in practical calculations. While the conventional algorithm requires a reference substance of the system, a modified "stabilized density gradient theory" (SDGT) algorithm is introduced in our work to solve DGT equations for multiphase pure and mixed systems. This algorithm makes it possible to calculate interfacial properties accurately at any domain size larger than the interface thickness without choosing a reference substance or assuming the functional form of the density profile. As part of DGT inputs, the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) was employed for the first time with the SDGT algorithm. PC-SAFT has excellent performance in predicting liquid phase properties as well as phase behaviors. The SDGT algorithm with the PC-SAFT EoS was tested and compared with experimental data for several systems. Numerical stability analyses were also included in each calculation to verify the reliability of this approach for future applications.

Authors with CRIS profile

Florian Frank Lehrstuhl für Angewandte Mathematik (Modellierung und Numerik)

Involved external institutions

Rice University US United States (USA) (US) Shell Global Solutions International B.V. NL Netherlands (NL)

How to cite

APA:

Mu, X., Frank, F., Alpak, F.O., & Chapman, W.G. (2017). Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems. Fluid Phase Equilibria, 435, 118–130. https://doi.org/10.1016/j.fluid.2016.11.024

MLA:

Mu, Xiaoqun, et al. "Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems." Fluid Phase Equilibria 435 (2017): 118–130.

BibTeX: Download