Modeling and simulation of supercritical extraction columns using computer algebra

Bianca M M Nogueira, Marcelo F. Alfradique, Marcelo Castier

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A procedure for the simulation of extraction columns is developed using a program, Thermath, based on the Mathematica® computer algebra (CA) software. The procedure requires the simultaneous solution, using the Newton-Raphson method, of mass and energy balances, phase equilibrium equations, and equations needed to match the number of degrees of freedom at each stage. Starting from the equipment model equations, analytical derivatives with respect to the problem unknowns were obtained using CA, and automatically implemented in FORTRAN using Thermath. Similarly, fugacity coefficients and residual enthalpies were derived from the Peng-Robinson and the Soave-Redlich-Kwong equations of state, using either the classical or the Huron-Vidal mixing rules, and also implemented using Thermath. The code was used to simulate the separation of products from an enzymatic reaction using supercritical carbon dioxide. Extraction columns for the systems carbon dioxide-ethanol-water and carbon dioxide-limonene-linalool were also simulated. The results show trends compatible with those that should be expected from supercritical extraction columns.

Original languageEnglish
Pages (from-to)203-208
Number of pages6
JournalJournal of Supercritical Fluids
Volume34
Issue number2 SPEC. ISS.
DOIs
Publication statusPublished - Jun 2005
Externally publishedYes

Fingerprint

Carbon Dioxide
Algebra
carbon dioxide
Carbon dioxide
algebra
Newton-Raphson method
equilibrium equations
FORTRAN
simulation
mass balance
Energy balance
dioxides
Equations of state
Phase equilibria
Enthalpy
Ethanol
ethyl alcohol
equations of state
degrees of freedom
enthalpy

Keywords

  • Computer algebra
  • Equations of state
  • Extraction columns
  • Mathematica®
  • Supercritical fluids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Science (miscellaneous)
  • Physics and Astronomy (miscellaneous)

Cite this

Modeling and simulation of supercritical extraction columns using computer algebra. / Nogueira, Bianca M M; Alfradique, Marcelo F.; Castier, Marcelo.

In: Journal of Supercritical Fluids, Vol. 34, No. 2 SPEC. ISS., 06.2005, p. 203-208.

Research output: Contribution to journalArticle

Nogueira, Bianca M M ; Alfradique, Marcelo F. ; Castier, Marcelo. / Modeling and simulation of supercritical extraction columns using computer algebra. In: Journal of Supercritical Fluids. 2005 ; Vol. 34, No. 2 SPEC. ISS. pp. 203-208.
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