Extending an equation of state to confined fluids with basis on molecular simulations

Gabriel D. Barbosa, Leonardo Travalloni, Marcelo Castier, Frederico W. Tavares

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The thermodynamic modeling of confined fluids is important to several systems of practical interest. However, the most accurate approaches for describing these systems have a huge computation cost. The development of equations of state is an attractive approach for most chemical engineering common applications. In previous work, the Peng–Robinson equation of state was extended to fluids confined in cylindrical pores, using as starting point the generalized van der Waals theory and proposing purely empirical expressions to model structural properties of the confined fluid. In the present work, the extended Peng–Robinson model was reformulated with basis on molecular simulation data of the confined fluid structure, in substitution to the purely empirical approach. Fluid molecules were considered hard spheres interacting with each other and with the pore wall through square-well potentials. The molecular simulations were performed for several pore sizes, molecule–wall interaction energies, and fluid densities. The obtained equation of state relates the usual thermodynamics properties with the pore size and two molecule–wall interaction parameters for each fluid component. Experimental pure fluid adsorption data were used to estimate the molecule–wall interaction parameters and mixture adsorption predictions were performed without the fitting of binary interaction parameters. Good results were obtained for some systems comprising nanoporous adsorbents, with an improvement over the previous, more empirical approach.

Original languageEnglish
Pages (from-to)212-220
Number of pages9
JournalChemical Engineering Science
Volume153
DOIs
Publication statusPublished - 22 Oct 2016

Fingerprint

Molecular Simulation
Equations of state
Equation of State
Fluid
Fluids
Interaction
Adsorption
Pore size
Potential Well
Van Der Waals
Thermodynamic Properties
Chemical engineering
Hard Spheres
Density (specific gravity)
Structural Properties
Adsorbents
Substitution
Structural properties
Thermodynamics
Substitution reactions

Keywords

  • Adsorption
  • Cylindrical pore
  • Monte Carlo
  • Peng–Robinson

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering
  • Applied Mathematics

Cite this

Extending an equation of state to confined fluids with basis on molecular simulations. / Barbosa, Gabriel D.; Travalloni, Leonardo; Castier, Marcelo; Tavares, Frederico W.

In: Chemical Engineering Science, Vol. 153, 22.10.2016, p. 212-220.

Research output: Contribution to journalArticle

Barbosa, Gabriel D. ; Travalloni, Leonardo ; Castier, Marcelo ; Tavares, Frederico W. / Extending an equation of state to confined fluids with basis on molecular simulations. In: Chemical Engineering Science. 2016 ; Vol. 153. pp. 212-220.
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