Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Ilias K. Nikolaidis, Ali Poursaeidesfahani, Zsolt Csaszar, Mahinder Ramdin, Thijs J.H. Vlugt, Ioannis Economou, Othonas A. Moultos

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of temperatures and pressures, to obtain sufficient VLE data for the consistent fitting of binary interaction parameters (BIPs) for the EoS. The Soave-Redlich-Kwong (SRK), Peng-Robinson (PR), and Perturbed Chain - Statistical Associating Fluid Theory (PC-SAFT) EoS are considered. The ability of each EoS to correlate the VLE data is assessed and the selected ones are used to predict the VLE of multicomponent gas condensate mixtures. MC simulations proved to be very accurate in predicting the VLE in all conditions and mixtures considered. The BIPs regressed from the simulation dataset lead to equally accurate modeling results for multicomponent mixtures, compared to those regressed from experimental data.

Original languageEnglish
JournalAICHE Journal
DOIs
Publication statusAccepted/In press - 1 Jan 2018

Fingerprint

Alkanes
Methane
Hydrocarbons
Equations of state
Phase equilibria
Gases
Pressure
Temperature
Gas condensates
Paraffins
Datasets
Fluids
Monte Carlo simulation

Keywords

  • equations of state
  • gas condensates
  • hydrocarbons
  • Monte Carlo
  • phase equilibrium

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

Cite this

Nikolaidis, I. K., Poursaeidesfahani, A., Csaszar, Z., Ramdin, M., Vlugt, T. J. H., Economou, I., & Moultos, O. A. (Accepted/In press). Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state. AICHE Journal. https://doi.org/10.1002/aic.16453

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state. / Nikolaidis, Ilias K.; Poursaeidesfahani, Ali; Csaszar, Zsolt; Ramdin, Mahinder; Vlugt, Thijs J.H.; Economou, Ioannis; Moultos, Othonas A.

In: AICHE Journal, 01.01.2018.

Research output: Contribution to journalArticle

Nikolaidis, Ilias K. ; Poursaeidesfahani, Ali ; Csaszar, Zsolt ; Ramdin, Mahinder ; Vlugt, Thijs J.H. ; Economou, Ioannis ; Moultos, Othonas A. / Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state. In: AICHE Journal. 2018.
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AU - Economou, Ioannis

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