169
Views
0
CrossRef citations to date
0
Altmetric
Articles

Atomistic simulation study of the adsorptive separation of hydrogen sulphide/alkane mixtures on all-silica zeolites

ORCID Icon &
Pages 31-42 | Received 28 Jan 2021, Accepted 01 Apr 2021, Published online: 19 Apr 2021

References

  • Auerbach SM, Carrado KA, Dutta PK, editors. Handbook of zeolite science and technology. New York (NY): Marcel Dekker; 2003. ISBN: 0-8247-4020-3
  • Shah MS, Tsapatsis M, Siepmann JI. Hydrogen sulfide capture: from absorption in polar liquids to oxide, zeolite, and metal-organic framework adsorbents and membranes. Chem Rev. 2017;117:9755–9803.
  • Ozekmekci M, Salkic G, Fellah MF. Use of zeolites for the removal of H2S: a mini-review. Fuel Proc. Techn. 2015;139:49–60.
  • Liu L, First EL, Hasan MMF, Floudas CA. A multi-scale approach for the discovery of zeolites for hydrogen sulfide removal. Comp. Chem. Eng. 2016;91:206–218.
  • Georgiadis AG, Charisiou ND, Goula MA. Removal of hydrogen sulfide from various industrial gases: a review of the most promising adsorbing materials. Catalysts. 2020;10(5):521.
  • Cruz AJ, Pires J, Carvalho AP, et al. Physical adsorption of H2S related to the conservation of works of art: the role of the pore structure at low relative pressure. Adsorption. 2005;11:569–576. DOI: https://doi.org/10.1007/s10450-005-5614-3.
  • de Oliveira LH, Meneguin JG, Pereira MV, da Silva EA, Grava WM, do Nascimento JF, Arroyo PA. H2s adsorption on NaY zeolite. Micropor. Mesopor. Mater. 2019;284:247–257.
  • Cosoli P, Ferrone M, Pricl S, Fermeglia M. Hydrogen sulphide removal from biogas by zeolite adsorption (Part I–II). Chem. Eng. J. 2008;145:86–92 and 145:93–99. DOI: https://doi.org/10.1016/j.cej.2008.07.034 & https://doi.org/10.1016/j.cej.2008.08.013
  • Kristóf T. Selective removal of hydrogen sulphide from industrial gas mixtures using zeolite NaA. Hung. J. Ind. Chem. 2017;45:9–15.
  • Maghsoudi H, Soltanieh M, Bozorgzadeh H, et al. Adsorption isotherms of H2S and CO2 over CH4 for the Si-CHA zeolite. Adsorption. 2013;19:1045–1053.
  • Shah MS, Tsapatsis M, Siepmann JI. Monte Carlo simulations probing the adsorptive separation of hydrogen sulfide/methane mixtures using all-silica zeolites. Langmuir. 2015;31:12268–12278.
  • Shah MS, Tsapatsis M, Siepmann JI. Identifying optimal zeolitic sorbents for sweetening of highly sour natural gas. Angew. Chem. Int. Ed. 2016;55:5938–5942.
  • Pophale R, Cheeseman PA, Deem MW. A database of new zeolite-like materials. Phys. Chem. Chem. Phys. 2011;13:12407–12412.
  • Treacy MMJ, Rivin I, Balkovsky E, Randall KH, Foster MD. Enumeration of periodic tetrahedral frameworks. II. Polynodal graphs. Micropor. Mesopor. Mater. 2004;74:121-132.
  • Helfrecht BA, Semino R, Pireddu G, etal A new kind of atlas of zeolite building blocks. J. Chem. Phys. 2019;151:154112-1-12.
  • Kim B, Lee S, Kim J. Inverse design of porous materials using artificial neural networks. Sci. Adv. 2020;6:1-7.
  • Muraoka K, Sada Y, Miyazaki D, Chaikittisilp W, Okubo T. Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials. Nature Commun. 2019;10:4459.
  • Li Y, Yu J, Xu R. Criteria for zeolite frameworks realizable for target synthesis. Angew. Chem. Int. Ed. 2013;52:1673–1677.
  • Baerlocher C, McCusker LB. Database of zeolite structures. http://www.iza-structure.org/databases (April 2020).
  • Deem MW. Predicted Crystallography Open Database (PCOD). http://www.hypotheticalzeolites.net/database/deem (April 2020)
  • Foster MD, Treacy MMJ. A database of hypothetical zeolite structures. http://www.hypotheticalzeolites.net/NEWDATABASE/index.html (April 2020)
  • Shah MS, Tsapatsis M, Siepmann JI. TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites. J. Phys. Chem. C 2013;117:24375-24387.
  • Cho EH, Lin L. Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materials. J. Mater. Chem. A. 2018;6:16029–16042.
  • Terzyk AP, Furmaniak S, Gauden PA, Kowalczyk P. Fullerene-intercalated graphene nano-containers – mechanism of argon adsorption and high-pressure CH4 and CO2 storage capacities. Adsorption Sci. & Techn. 2009;27:281-296.
  • Kaminski G, Duffy EM, Matsui T, et al. Free-energies of hydration and pure liquid properties of hydrocarbons from the OPLS all-atom model. J. Phys. Chem. 1994;98:13077–13082.
  • Shah MS, Tsapatsis M, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J. Phys. Chem. B 1998;102:2569-2577.
  • Dubbeldam D, Calero S, Ellis DE, et al. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol. Sim. 2016;42:81–101.
  • Dubbeldam D, Torres-Knoop A, Walton KS. On the inner workings of Monte Carlo codes, Mol. Sim. 2013;39:1253–1292.
  • Frenkel D, Smit B. Understanding molecular simulation: from algorithms to applications. San Diego (CA): Academic Press; 2002. ISBN: 0-12-267370-0
  • de Leeuw SW, Perram JW, Smith ER. Simulation of electrostatic systems in periodic boundary-conditions. 1. Lattice sums and dielectric-constants. Proc. R. Soc. London, Ser. A 1980;373:27-56.
  • Ruthven DM, Goddard M. Sorption and diffusion of C8 aromatic hydrocarbons in faujasite type zeolites. I. Equilibrium isotherms and separation factors. Zeolites 1986;6:275-282.
  • Klimes J, Tew DP. Efficient and accurate description of adsorption in zeolites. J. Chem. Phys. 2019;151:234108-1-10.
  • Gelb LD, Gubbins KE. Pore size distributions in porous glasses: a computer simulation study. Langmuir. 1999;15:305–308. doi:https://doi.org/10.1021/la9808418.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.