Monte Carlo simulations of the separation of a binary gas mixture (CH4 + CO2) using hydrates

Nikolaos I. Papadimitriou; Ioannis N. Tsimpanogiannis; Ioannis G. Economou; Athanassios K. Stubos

doi:10.1039/C8CP02050G

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

Monte Carlo simulations of the separation of a binary gas mixture (CH₄ + CO₂) using hydrates†

Nikolaos I. Papadimitriou,^ab Ioannis N. Tsimpanogiannis,

*^ac Ioannis G. Economou

^d and Athanassios K. Stubos^a

Author affiliations

* Corresponding authors

^a National Center for Scientific Research “Demokritos”, Environmental Research Laboratory, 15310 Aghia Paraskevi Attikis, Greece
E-mail: i.tsimpanogiannis@qatar.tamu.edu

^b Public Power Corporation, Testing Research and Standards Center, Leontariou 9, Kantza, 15351 Pallini, Greece

^c National Center for Scientific Research “Demokritos”, Molecular Thermodynamics and Modelling of Materials Laboratory, 15310 Aghia Paraskevi Attikis, Greece

^d Texas A&M University at Qatar, Chemical Engineering Program, Education City, PO Box 23874, Doha, Qatar

Abstract

The current study employs Grand Canonical Monte Carlo simulations in order to calculate the process efficiency of separating CH₄ + CO₂ gas mixtures by utilizing structure sI clathrate hydrates. The temperature and pressure conditions examined in the current study resemble those used in industry. The simulation results are compared with experimental measurements and very good agreement is found. In addition, hydrate cage occupancies are compared with experimental measurements and calculations using a commercial simulator. Excellent agreement is found only for the case of large cages, while for the case of small cages significant disagreement is observed.

Download options Please wait...

Supplementary files

Supplementary information PDF (1591K)

Article information

DOI: https://doi.org/10.1039/C8CP02050G
Article type: Paper
Submitted: 30 Mar 2018
Accepted: 16 Oct 2018
First published: 16 Oct 2018

Download Citation

Phys. Chem. Chem. Phys., 2018,20, 28026-28038

Permissions

Request permissions

Monte Carlo simulations of the separation of a binary gas mixture (CH₄ + CO₂) using hydrates

N. I. Papadimitriou, I. N. Tsimpanogiannis, I. G. Economou and A. K. Stubos, Phys. Chem. Chem. Phys., 2018, 20, 28026 DOI: 10.1039/C8CP02050G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Physical Chemistry Chemical Physics