C2 adsorption in zeolites: in silico screening and sensitivity to molecular models
Abstract
Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this work, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the separation of these C2 compounds. Using two different united-atom versions of the transferable potentials for phase equilibria (TraPPE) force field, the zeolitic structures in the database of the International Zeolite Association are screened for the separation of ethane and ethylene. A detailed analysis, with regards to accessibility of favorable sites and sensitivity to molecular models (also considering the explicit-hydrogen TraPPE model for ethane), is carried out on the top-performing structures. This study provides insights on the performance and limitations of molecular models for predicting mixture adsorption in zeolites.
- Authors:
-
- Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science
- Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry and Chemical Theory Center
- Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science and Dept. of Chemistry and Chemical Theory Center
- Publication Date:
- Research Org.:
- Univ. of Minnesota, Minneapolis, MN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
- Contributing Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- OSTI Identifier:
- 1463264
- Alternate Identifier(s):
- OSTI ID: 1434156
- Grant/Contract Number:
- SC0008688; FG02–17ER16362; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Molecular Systems Design & Engineering
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2058-9689
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING
Citation Formats
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, and Siepmann, J. Ilja. C2 adsorption in zeolites: in silico screening and sensitivity to molecular models. United States: N. p., 2018.
Web. doi:10.1039/C8ME00004B.
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, & Siepmann, J. Ilja. C2 adsorption in zeolites: in silico screening and sensitivity to molecular models. United States. https://doi.org/10.1039/C8ME00004B
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, and Siepmann, J. Ilja. Tue .
"C2 adsorption in zeolites: in silico screening and sensitivity to molecular models". United States. https://doi.org/10.1039/C8ME00004B. https://www.osti.gov/servlets/purl/1463264.
@article{osti_1463264,
title = {C2 adsorption in zeolites: in silico screening and sensitivity to molecular models},
author = {Shah, Mansi S. and Fetisov, Evgenii O. and Tsapatsis, Michael and Siepmann, J. Ilja},
abstractNote = {Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this work, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the separation of these C2 compounds. Using two different united-atom versions of the transferable potentials for phase equilibria (TraPPE) force field, the zeolitic structures in the database of the International Zeolite Association are screened for the separation of ethane and ethylene. A detailed analysis, with regards to accessibility of favorable sites and sensitivity to molecular models (also considering the explicit-hydrogen TraPPE model for ethane), is carried out on the top-performing structures. This study provides insights on the performance and limitations of molecular models for predicting mixture adsorption in zeolites.},
doi = {10.1039/C8ME00004B},
journal = {Molecular Systems Design & Engineering},
number = 4,
volume = 3,
place = {United States},
year = {Tue Apr 03 00:00:00 EDT 2018},
month = {Tue Apr 03 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
journal, November 2013
- Bai, Peng; Tsapatsis, Michael; Siepmann, J. Ilja
- The Journal of Physical Chemistry C, Vol. 117, Issue 46
Introduction of π-Complexation into Porous Aromatic Framework for Highly Selective Adsorption of Ethylene over Ethane
journal, June 2014
- Li, Baiyan; Zhang, Yiming; Krishna, Rajamani
- Journal of the American Chemical Society, Vol. 136, Issue 24
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
New sorbents for olefin/paraffin separations by adsorption viaπ -complexation
journal, March 1995
- Yang, R. T.; Kikkinides, E. S.
- AIChE Journal, Vol. 41, Issue 3
Enhanced ethylene separation and plasticization resistance in polymer membranes incorporating metal–organic framework nanocrystals
journal, April 2016
- Bachman, Jonathan E.; Smith, Zachary P.; Li, Tao
- Nature Materials, Vol. 15, Issue 8
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
journal, March 2012
- Bloch, E. D.; Queen, W. L.; Krishna, R.
- Science, Vol. 335, Issue 6076, p. 1606-1610
Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
journal, August 2012
- Kim, Jihan; Lin, Li-Chiang; Martin, Richard L.
- Langmuir, Vol. 28, Issue 32
Seven chemical separations to change the world
journal, April 2016
- Sholl, David S.; Lively, Ryan P.
- Nature, Vol. 532, Issue 7600
Pure and binary adsorption isotherms of ethylene and ethane on zeolite 5A
journal, October 2012
- Mofarahi, Masoud; Salehi, Seyyed Milad
- Adsorption, Vol. 19, Issue 1
Light olefins/paraffins separation with 13X zeolite binderless beads
journal, September 2014
- Narin, Guler; Martins, Vanessa F. D.; Campo, Marta
- Separation and Purification Technology, Vol. 133
Mixture Adsorption Equilibria of Ethane and Ethylene on 13X Molecular Sieves
journal, November 1978
- Danner, Ronald P.; Choi, Edwin C. F.
- Industrial & Engineering Chemistry Fundamentals, Vol. 17, Issue 4
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
journal, June 1999
- Chen, Bin; Siepmann, J. Ilja
- The Journal of Physical Chemistry B, Vol. 103, Issue 25
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
journal, August 2000
- Wick, Collin D.; Martin, Marcus G.; Siepmann, J. Ilja
- The Journal of Physical Chemistry B, Vol. 104, Issue 33
PFG NMR self-diffusion of propylene in ITQ-29, CaA and NaCaA: Window size and cation effects
journal, January 2007
- Hedin, Niklas; DeMartin, Gregory J.; Strohmaier, Karl G.
- Microporous and Mesoporous Materials, Vol. 98, Issue 1-3
Structure Determination of Novel Aluminophosphate Synthesized Using Diethylamine as Structure Directing Agents
journal, December 2016
- Chang, Shuai; Jo, Gyeong Cheol; Kim, Joong Hyun
- Advanced Porous Materials, Vol. 4, Issue 3
On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy
journal, April 1987
- van Koningsveld, H.; van Bekkum, H.; Jansen, J. C.
- Acta Crystallographica Section B Structural Science, Vol. 43, Issue 2
Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene
journal, June 2017
- Shah, Mansi S.; Siepmann, J. Ilja; Tsapatsis, Michael
- AIChE Journal, Vol. 63, Issue 11
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
March 1998
- Martin, Marcus G.; Siepmann, J. Ilja
High pressure adsorptive separation of ethylene and ethane on Na-ETS-10
journal, June 2011
- Shi, Meng; Avila, Adolfo M.; Yang, Fan
- Chemical Engineering Science, Vol. 66, Issue 12
Adsorption of ethane and ethylene on modified ETS-10
journal, August 2008
- Anson, A.; Wang, Y.; Lin, C. C. H.
- Chemical Engineering Science, Vol. 63, Issue 16
The monoclinic framework structure of zeolite H-ZSM-5. Comparison with the orthorhombic framework of as-synthesized ZSM-5
journal, April 1990
- van Koningsveld, H.; Jansen, J. C.; van Bekkum, H.
- Zeolites, Vol. 10, Issue 4, p. 235-242
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Highly selective adsorption of ethylene over ethane in a MOF featuring the combination of open metal site and π-complexation
journal, January 2015
- Zhang, Yiming; Li, Baiyan; Krishna, Rajamani
- Chemical Communications, Vol. 51, Issue 13
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007
- VandeVondele, Joost; Hutter, Jürg
- The Journal of Chemical Physics, Vol. 127, Issue 11
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992
- Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
- The Journal of Chemical Physics, Vol. 97, Issue 4
A Novel Open-Framework Cobalt Phosphate Containing a Tetrahedrally Coordinated Cobalt(II) Center: CoPO4· 0.5 C2H10N2
journal, March 1994
- Chen, Jiesheng; Natarajan, Srinivasan; Thomas, John Meurig
- Angewandte Chemie International Edition in English, Vol. 33, Issue 6
Adsorptive separation of light olefins from paraffins
journal, August 2007
- Ruthven, Douglas M.; Reyes, Sebastian C.
- Microporous and Mesoporous Materials, Vol. 104, Issue 1-3
Sorption isotherms of methane, ethane, ethene and carbon dioxide on NaX, NaY and Na-mordenite zeolites
journal, January 1995
- Choudhary, Vasant R.; Mayadevi, S.; Singh, Anand Pal
- Journal of the Chemical Society, Faraday Transactions, Vol. 91, Issue 17
Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas
journal, April 2016
- Shah, Mansi S.; Tsapatsis, Michael; Siepmann, J. Ilja
- Angewandte Chemie International Edition, Vol. 55, Issue 20
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria
journal, March 1988
- Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.
- Molecular Physics, Vol. 63, Issue 4
Carbon molecular sieve membrane from a microporous spirobisindane-based polyimide precursor with enhanced ethylene/ethane mixed-gas selectivity
journal, January 2017
- Salinas, Octavio; Ma, Xiaohua; Wang, Yingge
- RSC Advances, Vol. 7, Issue 6
Adsorption of methane, ethane, ethylene, and carbon dioxide on silicalite-l
journal, November 1996
- Choudhary, Vasant R.; Mayadevi, S.
- Zeolites, Vol. 17, Issue 5-6
Ethane/Ethene Separation Turned on Its Head: Selective Ethane Adsorption on the Metal−Organic Framework ZIF-7 through a Gate-Opening Mechanism
journal, December 2010
- Gücüyener, Canan; van den Bergh, Johan; Gascon, Jorge
- Journal of the American Chemical Society, Vol. 132, Issue 50
Efficient purification of ethene by an ethane-trapping metal-organic framework
journal, October 2015
- Liao, Pei-Qin; Zhang, Wei-Xiong; Zhang, Jie-Peng
- Nature Communications, Vol. 6, Issue 1
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
A database of new zeolite-like materials
journal, January 2011
- Pophale, Ramdas; Cheeseman, Phillip A.; Deem, Michael W.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 27
Membrane-based ethylene/ethane separation: The upper bound and beyond
journal, August 2013
- Rungta, Meha; Zhang, Chen; Koros, William J.
- AIChE Journal, Vol. 59, Issue 9
Future Directions of Membrane Gas Separation Technology
journal, March 2002
- Baker, Richard W.
- Industrial & Engineering Chemistry Research, Vol. 41, Issue 6
Adsorption and diffusion properties of hydrocarbons in zeolites
journal, August 2007
- Song, Lijuan; Sun, Zhaolin; Duan, Linhai
- Microporous and Mesoporous Materials, Vol. 104, Issue 1-3
Adsorption equilibria of hydrocarbons on highly dealuminated zeolites
journal, March 1986
- Stach, H.; Lohse, U.; Thamm, H.
- Zeolites, Vol. 6, Issue 2
Adsorption equilibria of CO2 and small hydrocarbons in AEI-, CHA-, STT-, and RRO-type siliceous zeolites
journal, December 2016
- Pham, Trong D.; Lobo, Raul F.
- Microporous and Mesoporous Materials, Vol. 236
Synthesis and Crystal Structure of As-Synthesized and Calcined Pure Silica Zeolite ITQ-12
journal, August 2004
- Yang, Xiaobo; Camblor, Miguel A.; Lee, Yongjae
- Journal of the American Chemical Society, Vol. 126, Issue 33
Synthesis and Crystal Structure of Zeolite RUB-41 Obtained as Calcination Product of a Layered Precursor: a Systematic Approach to a New Synthesis Route
journal, January 2005
- Wang, Y. X.; Gies, H.; Marler, B.
- Chemistry of Materials, Vol. 17, Issue 1
Shape Selectivity in Adsorption on the All-Silica DD3R
journal, April 2000
- Zhu, W.; Kapteijn, F.; Moulijn, J. A.
- Langmuir, Vol. 16, Issue 7
Light hydrocarbon sorption properties of pure silica Si-CHA and ITQ-3 and high silica ZSM-58
journal, January 2004
- Olson, David H.; Camblor, Miguel A.; Villaescusa, Luis A.
- Microporous and Mesoporous Materials, Vol. 67, Issue 1
ITQ-12: A Zeolite Having Temperature Dependent Adsorption Selectivity and Potential for Propene Separation
journal, July 2004
- Olson, David H.; Yang, Xiaobo; Camblor, Miguel A.
- The Journal of Physical Chemistry B, Vol. 108, Issue 30
cp2k: atomistic simulations of condensed matter systems
journal, June 2013
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021
- Li, Ruilong; Rao, Dewei; Zhou, Jianbin
- Nature Communications, Vol. 12, Issue 1
One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport
journal, February 2020
- Kumar, Prashant; Kim, Dae Woo; Rangnekar, Neel
- Nature Materials, Vol. 19, Issue 4
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
text, January 2007
- J., VandeVondele,; J., Hutter,
- American Institute of Physics
CP2K: Atomistic simulations of condensed matter systems
text, January 2014
- Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian
- Wiley-Blackwell Publishing, Inc.
Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas
journal, April 2016
- Shah, Mansi S.; Tsapatsis, Michael; Siepmann, J. Ilja
- Angewandte Chemie, Vol. 128, Issue 20
Synthesis and Crystal Structure of Zeolite RUB-41 Obtained as Calcination Product of a Layered Precursor: A Systematic Approach to a New Synthesis Route.
journal, April 2005
- Wang, Y. X.; Gies, H.; Marler, B.
- ChemInform, Vol. 36, Issue 14
Future directions of membrane gas-separation technology
journal, October 2001
- Baker, Richard
- Membrane Technology, Vol. 2001, Issue 138
Separable Dual Space Gaussian Pseudo-potentials
text, January 1995
- Goedecker, S.; Teter, M.; Hutter, J.
- arXiv