### Abstract

This work presents an extension of a computer algebra (CA) program, Thermath, originally developed for the automatic implementation of physical property calculations, to generate computer codes in Fortran for the simulation of steady-state reactive distillation columns. The adopted procedure requires the simultaneous solution, using the Newton-Raphson method, of mass and energy balances, phase equilibrium equations, chemical equilibrium or rates of reaction equations and an additional equation needed to match the number of degrees of freedom. The Thermath program was used to obtain Fortran subroutines that implement these equations and their derivatives with respect to the process variables and the equation of state and/or excess Gibbs free energy model used in the simulation. The results are in excellent agreement with those available in the literature. By using Thermath, it was possible to reduce the time and effort needed to implement the mathematical models of multistage reaction-separation equipment.

Original language | English |
---|---|

Pages (from-to) | 1875-1884 |

Number of pages | 10 |

Journal | Computers and Chemical Engineering |

Volume | 29 |

Issue number | 9 |

DOIs | |

Publication status | Published - 15 Aug 2005 |

Externally published | Yes |

### Fingerprint

### Keywords

- Computer algebra
- Mathematica
- Reactive distillation
- Simulation

### ASJC Scopus subject areas

- Chemical Engineering(all)
- Computer Science Applications

### Cite this

*Computers and Chemical Engineering*,

*29*(9), 1875-1884. https://doi.org/10.1016/j.compchemeng.2005.04.002

**Modeling and simulation of reactive distillation columns using computer algebra.** / Alfradique, Marcelo F.; Castier, Marcelo.

Research output: Contribution to journal › Article

*Computers and Chemical Engineering*, vol. 29, no. 9, pp. 1875-1884. https://doi.org/10.1016/j.compchemeng.2005.04.002

}

TY - JOUR

T1 - Modeling and simulation of reactive distillation columns using computer algebra

AU - Alfradique, Marcelo F.

AU - Castier, Marcelo

PY - 2005/8/15

Y1 - 2005/8/15

N2 - This work presents an extension of a computer algebra (CA) program, Thermath, originally developed for the automatic implementation of physical property calculations, to generate computer codes in Fortran for the simulation of steady-state reactive distillation columns. The adopted procedure requires the simultaneous solution, using the Newton-Raphson method, of mass and energy balances, phase equilibrium equations, chemical equilibrium or rates of reaction equations and an additional equation needed to match the number of degrees of freedom. The Thermath program was used to obtain Fortran subroutines that implement these equations and their derivatives with respect to the process variables and the equation of state and/or excess Gibbs free energy model used in the simulation. The results are in excellent agreement with those available in the literature. By using Thermath, it was possible to reduce the time and effort needed to implement the mathematical models of multistage reaction-separation equipment.

AB - This work presents an extension of a computer algebra (CA) program, Thermath, originally developed for the automatic implementation of physical property calculations, to generate computer codes in Fortran for the simulation of steady-state reactive distillation columns. The adopted procedure requires the simultaneous solution, using the Newton-Raphson method, of mass and energy balances, phase equilibrium equations, chemical equilibrium or rates of reaction equations and an additional equation needed to match the number of degrees of freedom. The Thermath program was used to obtain Fortran subroutines that implement these equations and their derivatives with respect to the process variables and the equation of state and/or excess Gibbs free energy model used in the simulation. The results are in excellent agreement with those available in the literature. By using Thermath, it was possible to reduce the time and effort needed to implement the mathematical models of multistage reaction-separation equipment.

KW - Computer algebra

KW - Mathematica

KW - Reactive distillation

KW - Simulation

UR - http://www.scopus.com/inward/record.url?scp=23944446678&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=23944446678&partnerID=8YFLogxK

U2 - 10.1016/j.compchemeng.2005.04.002

DO - 10.1016/j.compchemeng.2005.04.002

M3 - Article

AN - SCOPUS:23944446678

VL - 29

SP - 1875

EP - 1884

JO - Computers and Chemical Engineering

JF - Computers and Chemical Engineering

SN - 0098-1354

IS - 9

ER -