Selectivity trend of gas separation through nanoporous graphene
Abstract
We demonstrate that porous graphene can efficiently separate gases according to their molecular sizes using molecular dynamic (MD) simulations,. The flux sequence from the classical MD simulation is H2>CO2>>N2>Ar>CH4, which generally follows the trend in the kinetic diameters. Moreover, this trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO2/N2 mixtures further demonstrate the separation capability of nanoporous graphene.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Puerto Rico, San Juan (Puerto Rico)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185406
- Alternate Identifier(s):
- OSTI ID: 1367701
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Solid State Chemistry
- Additional Journal Information:
- Journal Volume: 224; Journal Issue: C; Journal ID: ISSN 0022-4596
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, and Jiang, De-en. Selectivity trend of gas separation through nanoporous graphene. United States: N. p., 2014.
Web. doi:10.1016/j.jssc.2014.01.030.
Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, & Jiang, De-en. Selectivity trend of gas separation through nanoporous graphene. United States. https://doi.org/10.1016/j.jssc.2014.01.030
Liu, Hongjun, Chen, Zhongfang, Dai, Sheng, and Jiang, De-en. 2014.
"Selectivity trend of gas separation through nanoporous graphene". United States. https://doi.org/10.1016/j.jssc.2014.01.030. https://www.osti.gov/servlets/purl/1185406.
@article{osti_1185406,
title = {Selectivity trend of gas separation through nanoporous graphene},
author = {Liu, Hongjun and Chen, Zhongfang and Dai, Sheng and Jiang, De-en},
abstractNote = {We demonstrate that porous graphene can efficiently separate gases according to their molecular sizes using molecular dynamic (MD) simulations,. The flux sequence from the classical MD simulation is H2>CO2>>N2>Ar>CH4, which generally follows the trend in the kinetic diameters. Moreover, this trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO2/N2 mixtures further demonstrate the separation capability of nanoporous graphene.},
doi = {10.1016/j.jssc.2014.01.030},
url = {https://www.osti.gov/biblio/1185406},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = C,
volume = 224,
place = {United States},
year = {Wed Jan 29 00:00:00 EST 2014},
month = {Wed Jan 29 00:00:00 EST 2014}
}
Web of Science
Works referenced in this record:
Amine Scrubbing for CO2 Capture
journal, September 2009
- Rochelle, G. T.
- Science, Vol. 325, Issue 5948
Membrane Gas Separation: A Review/State of the Art
journal, May 2009
- Bernardo, P.; Drioli, E.; Golemme, G.
- Industrial & Engineering Chemistry Research, Vol. 48, Issue 10
Advances in high permeability polymeric membrane materials for CO2 separations
journal, January 2012
- Du, Naiying; Park, Ho Bum; Dal-Cin, Mauro M.
- Energy & Environmental Science, Vol. 5, Issue 6, p. 7306-7322
The upper bound revisited
journal, July 2008
- Robeson, Lloyd M.
- Journal of Membrane Science, Vol. 320, Issue 1-2, p. 390-400
Polymer nanosieve membranes for CO2-capture applications
journal, April 2011
- Du, Naiying; Park, Ho Bum; Robertson, Gilles P.
- Nature Materials, Vol. 10, Issue 5, p. 372-375
Polymers with Cavities Tuned for Fast Selective Transport of Small Molecules and Ions
journal, October 2007
- Park, H. B.; Jung, C. H.; Lee, Y. M.
- Science, Vol. 318, Issue 5848, p. 254-258
Porous Graphene as the Ultimate Membrane for Gas Separation
journal, December 2009
- Jiang, De-en; Cooper, Valentino R.; Dai, Sheng
- Nano Letters, Vol. 9, Issue 12, p. 4019-4024
Porous Graphene as an Atmospheric Nanofilter
journal, September 2010
- Blankenburg, Stephan; Bieri, Marco; Fasel, Roman
- Small, Vol. 6, Issue 20
Helium Separation Using Porous Graphene Membranes
journal, July 2010
- Schrier, Joshua
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 15
Water Transport through Ultrathin Graphene
journal, April 2010
- Suk, Myung E.; Aluru, N. R.
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 10, p. 1590-1594
Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane
journal, January 2010
- Li, Yafei; Zhou, Zhen; Shen, Panwen
- Chemical Communications, Vol. 46, Issue 21
Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations
journal, October 2011
- Schrier, Joshua
- ACS Applied Materials & Interfaces, Vol. 3, Issue 11
Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation
journal, May 2012
- Hauser, Andreas W.; Schrier, Joshua; Schwerdtfeger, Peter
- The Journal of Physical Chemistry C, Vol. 116, Issue 19
Nanoporous Graphene Membranes for Efficient 3 He/ 4 He Separation
journal, January 2012
- Hauser, Andreas W.; Schwerdtfeger, Peter
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 2
Water Desalination across Nanoporous Graphene
journal, June 2012
- Cohen-Tanugi, David; Grossman, Jeffrey C.
- Nano Letters, Vol. 12, Issue 7, p. 3602-3608
Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane
journal, June 2012
- Schrier, Joshua
- ACS Applied Materials & Interfaces, Vol. 4, Issue 7
Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation
journal, March 2012
- Hankel, Marlies; Jiao, Yan; Du, Aijun
- The Journal of Physical Chemistry C, Vol. 116, Issue 11
Methane-selective nanoporous graphene membranes for gas purification
journal, January 2012
- Hauser, Andreas W.; Schwerdtfeger, Peter
- Physical Chemistry Chemical Physics, Vol. 14, Issue 38
Graphdiyne as Hydrogen Purification Membrane
journal, August 2012
- Zhao, Wen-hui; Yuan, Lan-feng; Yang, Jin-long
- Chinese Journal of Chemical Physics, Vol. 25, Issue 4
Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification
journal, January 2011
- Jiao, Yan; Du, Aijun; Hankel, Marlies
- Chemical Communications, Vol. 47, Issue 43
Tunable Hydrogen Separation in sp–sp 2 Hybridized Carbon Membranes: A First-Principles Prediction
journal, July 2012
- Zhang, Hongyu; He, Xiujie; Zhao, Mingwen
- The Journal of Physical Chemistry C, Vol. 116, Issue 31
Selective molecular sieving through porous graphene
journal, October 2012
- Koenig, Steven P.; Wang, Luda; Pellegrino, John
- Nature Nanotechnology, Vol. 7, Issue 11
Ultrathin, Molecular-Sieving Graphene Oxide Membranes for Selective Hydrogen Separation
journal, October 2013
- Li, Hang; Song, Zhuonan; Zhang, Xiaojie
- Science, Vol. 342, Issue 6154, p. 95-98
Selective Gas Transport Through Few-Layered Graphene and Graphene Oxide Membranes
journal, October 2013
- Kim, Hyo Won; Yoon, Hee Wook; Yoon, Seon-Mi
- Science, Vol. 342, Issue 6154, p. 91-95
Windowed Carbon Nanotubes for Efficient CO 2 Removal from Natural Gas
journal, October 2012
- Liu, Hongjun; Cooper, Valentino R.; Dai, Sheng
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 22
Hydrogen-Gas Migration through Clathrate Hydrate Cages
journal, August 2007
- Alavi, Saman; Ripmeester, John A.
- Angewandte Chemie International Edition, Vol. 46, Issue 32
Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model
journal, August 1995
- Harris, Jonathan G.; Yung, Kwong H.
- The Journal of Physical Chemistry, Vol. 99, Issue 31
Lennard-Jones as a model for argon and test of extended renormalization group calculations
journal, November 1999
- White, John A.
- The Journal of Chemical Physics, Vol. 111, Issue 20
Pairwise additive effective potentials for nitrogen
journal, December 1980
- Murthy, C. S.; Singer, K.; Klein, M. L.
- Molecular Physics, Vol. 41, Issue 6
On the pair potential in dense fluid methane
journal, May 1999
- Stassen, H.
- Journal of Molecular Structure: THEOCHEM, Vol. 464, Issue 1-3
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
journal, October 2009
- Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni
- Computer Physics Communications, Vol. 180, Issue 10
Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics
journal, January 2013
- Liu, Hongjun; Dai, Sheng; Jiang, De-en
- Nanoscale, Vol. 5, Issue 20
Permeance of H2 through porous graphene from molecular dynamics
journal, December 2013
- Liu, Hongjun; Dai, Sheng; Jiang, De-en
- Solid State Communications, Vol. 175-176
Mechanisms of Gas Permeation through Single Layer Graphene Membranes
journal, November 2012
- Drahushuk, Lee W.; Strano, Michael S.
- Langmuir, Vol. 28, Issue 48
Influence of chemical functionalization on the CO2/N2 separation performance of porous graphene membranes
journal, January 2012
- Shan, Meixia; Xue, Qingzhong; Jing, Nuannuan
- Nanoscale, Vol. 4, Issue 17
Works referencing / citing this record:
Molecular simulation for separation of ethylene and ethane by functionalised graphene membrane
journal, July 2019
- Hou, Yingfei; Li, Yiyu; Jiang, Chi
- Molecular Simulation, Vol. 45, Issue 16
Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations
journal, September 2015
- Lin, Li-Chiang; Grossman, Jeffrey C.
- Nature Communications, Vol. 6, Issue 1
Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes
journal, January 2019
- Xu, Yinxiang; Zhang, Yujia; Wang, Steven
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes
journal, June 2017
- Wang, Luda; Boutilier, Michael S. H.; Kidambi, Piran R.
- Nature Nanotechnology, Vol. 12, Issue 6
Graphene Foam Chemical Sensor System Based on Principal Component Analysis and Backpropagation Neural Network
journal, January 2018
- Hua, Hongling; Xie, Xiaohui; Sun, Jinjin
- Advances in Condensed Matter Physics, Vol. 2018
Influence of nanopore density on ethylene/acetylene separation by monolayer graphene
journal, January 2019
- Jin, Bo; Zhang, Xin; Li, Fei
- Physical Chemistry Chemical Physics, Vol. 21, Issue 11