Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures
Abstract
Industrial production of ethylene entails a costly separation from the ethane by-product, and this separation is the dominant consumer of energy in the process. Zeolites have been proposed as a next generation material for this separation process, and a molecular screen of all known zeolites has revealed several promising candidate materials. None of the identified materials has yet been synthesized in the all-silica form evaluated in the screen. We here design organic structure directing agents (OSDAs) for four of the zeolites with the best predicted separation performance, two that are ethylene selective and two that are ethane selective. The designed OSDAs may enable the synthesis of these zeolites for more energy efficient separation of ethylene and ethane.
- Authors:
-
[2]
- Department of Bioengineering, Rice University, Houston, USA, FD Computing
- Department of Bioengineering, Rice University, Houston, USA, Department of Physics & Astronomy
- Publication Date:
- Research Org.:
- Rice Univ., Houston, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1630969
- Alternate Identifier(s):
- OSTI ID: 1803695
- Grant/Contract Number:
- SC0019324
- Resource Type:
- Published Article
- Journal Name:
- RSC Advances
- Additional Journal Information:
- Journal Name: RSC Advances Journal Volume: 10 Journal Issue: 34; Journal ID: ISSN 2046-2069
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry
Citation Formats
Daeyaert, Frits, and Deem, Michael W. Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures. United Kingdom: N. p., 2020.
Web. doi:10.1039/D0RA02896G.
Daeyaert, Frits, & Deem, Michael W. Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures. United Kingdom. https://doi.org/10.1039/D0RA02896G
Daeyaert, Frits, and Deem, Michael W. Wed .
"Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures". United Kingdom. https://doi.org/10.1039/D0RA02896G.
@article{osti_1630969,
title = {Design of organic structure directing agents to guide the synthesis of zeolites for the separation of ethylene–ethane mixtures},
author = {Daeyaert, Frits and Deem, Michael W.},
abstractNote = {Industrial production of ethylene entails a costly separation from the ethane by-product, and this separation is the dominant consumer of energy in the process. Zeolites have been proposed as a next generation material for this separation process, and a molecular screen of all known zeolites has revealed several promising candidate materials. None of the identified materials has yet been synthesized in the all-silica form evaluated in the screen. We here design organic structure directing agents (OSDAs) for four of the zeolites with the best predicted separation performance, two that are ethylene selective and two that are ethane selective. The designed OSDAs may enable the synthesis of these zeolites for more energy efficient separation of ethylene and ethane.},
doi = {10.1039/D0RA02896G},
journal = {RSC Advances},
number = 34,
volume = 10,
place = {United Kingdom},
year = {2020},
month = {5}
}
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Works referenced in this record:
The role of organic molecules in molecular sieve synthesis
journal, October 1983
- Lok, B. M.; Cannan, T. R.; Messina, C. A.
- Zeolites, Vol. 3, Issue 4
Some distance properties of latent root and vector methods used in multivariate analysis
journal, January 1966
- Gower, J. C.
- Biometrika, Vol. 53, Issue 3-4
Computational prediction of chemically synthesizable organic structure directing agents for zeolites
journal, January 2013
- Pophale, Ramdas; Daeyaert, Frits; Deem, Michael W.
- Journal of Materials Chemistry A, Vol. 1, Issue 23
Heteroatom-Stabilized Chiral Framework of Aluminophosphate Molecular Sieves
journal, January 2009
- Song, Xiaowei; Li, Yi; Gan, Lin
- Angewandte Chemie International Edition, Vol. 48, Issue 2
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
Open Babel: An open chemical toolbox
journal, October 2011
- O'Boyle, Noel M.; Banck, Michael; James, Craig A.
- Journal of Cheminformatics, Vol. 3, Issue 1
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
Zeolite and molecular sieve synthesis
journal, July 1992
- Davis, Mark E.; Lobo, Raul F.
- Chemistry of Materials, Vol. 4, Issue 4
Theoretical Calculations on Silica Frameworks and Their Correlation with Experiment
journal, October 1994
- Henson, Neil J.; Cheetham, Anthony K.; Gale, Julian D.
- Chemistry of Materials, Vol. 6, Issue 10
SYNOPSIS: SYNthesize and OPtimize System in Silico
journal, June 2003
- Vinkers, H. Maarten; de Jonge, Marc R.; Daeyaert, Frederik F. D.
- Journal of Medicinal Chemistry, Vol. 46, Issue 13
Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents
journal, June 2014
- Schmidt, Joel E.; Deem, Michael W.; Davis, Mark E.
- Angewandte Chemie International Edition, Vol. 53, Issue 32
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008
- Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry A, Vol. 112, Issue 5
Enantiomerically enriched, polycrystalline molecular sieves
journal, May 2017
- Brand, Stephen K.; Schmidt, Joel E.; Deem, Michael W.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 20
Properties of organic cations that lead to the structure-direction of high-silica molecular sieves
journal, June 1996
- Kubota, Yoshihiro; Helmkamp, Matthew M.; Zones, Stacey I.
- Microporous Materials, Vol. 6, Issue 4
Computationally Guided Synthesis of SSZ-52: A Zeolite for Engine Exhaust Clean-up
journal, January 2016
- Davis, Tracy M.; Liu, Albert Tianxiang; Lew, Christopher M.
- Chemistry of Materials, Vol. 28, Issue 3
Hydrothermal syntheses and structural characterization of zeolite analogue compounds based on cobalt phosphate
journal, August 1997
- Feng, Pingyun; Bu, Xianhui; Stucky, Galen D.
- Nature, Vol. 388, Issue 6644
Rational design and synthesis of an amino-functionalized hydrogen-bonded network with an ACO zeolite-like topology for gas storage
journal, January 2016
- Guo, Xiao-Qing; Wang, Miao; Meng, Fei
- CrystEngComm, Vol. 18, Issue 30
Computationally-Guided Synthesis of the 8-Ring Zeolite AEI
journal, April 2015
- Schmidt, Joel E.; Deem, Michael W.; Lew, Christopher
- Topics in Catalysis, Vol. 58, Issue 7-9
A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules
journal, July 2016
- Daeyaert, Frits; Deem, Micheal W.
- Molecular Informatics, Vol. 36, Issue 1-2
Design of organic structure directing agents for polymorph A zeolite beta
journal, January 2019
- Daeyaert, Frits; Deem, Michael W.
- Journal of Materials Chemistry A, Vol. 7, Issue 16
Predicting the Templating Ability of Organic Additives for the Synthesis of Microporous Materials
journal, July 1995
- Lewis, D. W.; Freeman, C. M.; Catlow, C. R. A.
- The Journal of Physical Chemistry, Vol. 99, Issue 28
C2 adsorption in zeolites: in silico screening and sensitivity to molecular models
journal, January 2018
- Shah, Mansi S.; Fetisov, Evgenii O.; Tsapatsis, Michael
- Molecular Systems Design & Engineering, Vol. 3, Issue 4
The Hydrothermal Synthesis of Zeolites: History and Development from the Earliest Days to the Present Time
journal, March 2003
- Cundy, Colin S.; Cox, Paul A.
- Chemical Reviews, Vol. 103, Issue 3, p. 663-702
Olefin/paraffin separation technology: a review
journal, October 1993
- Eldridge, R. Bruce
- Industrial & Engineering Chemistry Research, Vol. 32, Issue 10