Gas Separation in Nanoporous Graphene from Molecular Dynamics Simulation
-
Sayyed Mohammad R. Gharibzahedi
Abstract
Membrane separation processes are energetically efficient compared to the other techniques such as cryogenic distillation and gas adsorption techniques. It is well known that a membrane's permeance is inversely proportional to its thickness. Regard to its single atom thickness and its mechanical strength, nanoporous graphene has been proposed as a very promising candidate for highly efficient gas separation applications. In this work, using classical molecular dynamics, we report the separation performance of such membrane in a molecular-sieving process as a function of pore size and chemical functionalization of pore rim. To investigate the membrane separation capability, we have calculated the permeance of each gas molecule of the considered binary mixtures through the membranes and therefore the separation selectivity. We investigated the separation performance of nanoporous graphene for CO2/N2, H2/CH4 and He/CH4 with 50:50 proportions of each component and the separation selectivity has been calculated. We also calculated the potential of the mean force to characterize the energy profile for gas transmission. The separation selectivity reduced by increasing the pore size. However, presence of chemical functionally pores in the membrane increased the separation selectivity. Furthermore, the gas permeance through nanoporous graphene membranes is related not only to transport rate to the graphene surface as well as kinetic diameters but also to molecular adsorbed layer which is formed on the surface. The flux of molecules through the nanopores is also dependent on pore chemistry which is considered as gas-pore interactions in the molecular simulations and can be a sizable factor in simulation in contrast to experimental observations. This study suggests that nanoporous graphene could represent a suitable membrane for gas separation.
References
1. Bunch JS, Verbridge SS, Alden JS, van der Zande AM, Parpia JM, Craighead HG, McEuen PL. Impermeable atomic membranes from graphene sheets. Nano Lett 2008;8:2458–61.10.1021/nl801457bSearch in Google Scholar PubMed
2. Boutilier MSH, Sun Ch, O’Hern SC, Au H, Hadjiconstantinou NG, Karnik R. Implications of permeation through intrinsic defects in graphene on the design of defect-tolerant membranes for gas separation. ACS Nano 2014;8:841–9.10.1021/nn405537uSearch in Google Scholar PubMed
3. Koenig SP, Wang L, Pellegrino J, Bunch JS. Selective molecular sieving through porous grapheme. Nat Nanotech 2012;7:278–732.10.1038/nnano.2012.162Search in Google Scholar PubMed
4. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 1995;117:1–19.10.2172/10176421Search in Google Scholar
5. Jorgensen WL. Development and testing of the opls all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc 1996;118:11225–36.10.1021/ja9621760Search in Google Scholar
6. Liu H, Dai S, Jiang DE. Permeance of H2 through porous graphene from molecular dynamics. Solid State Commun 2013;175–176:101–5.10.1016/j.ssc.2013.07.004Search in Google Scholar
7. Liu H, Dai S, Jiang DE. Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics. Nanoscale 2013;5:9984–7.10.1039/c3nr02852fSearch in Google Scholar PubMed
8. Wu T, Xue Q, Ling C, Shan M, Liu Z, Tao Y, Li X. Fluorine-modified porous graphene as membrane for Co2/N2 separation: molecular dynamic and first-principles simulations. J Phys Chem C 2014;118:7369–76.10.1021/jp4096776Search in Google Scholar
©2016 by De Gruyter
Articles in the same Issue
- Frontmatter
- Editorial Note
- Editorial Special Issue: Selected Extended Papers from the 12th International Conference on Membrane Science and Technology (MST2015) Symposium on Modeling and Simulation
- Research Articles
- Molecular Perspective of Radionuclides Separation by Nanoporous Graphene Oxide Membrane
- Mathematical Modeling and Investigation on the Temperature and Pressure Dependency of Permeation and Membrane Separation Performance for Natural gas Treatment
- Mathematical Modeling of Natural Gas Separation Using Hollow Fiber Membrane Modules by Application of Finite Element Method through Statistical Analysis
- Modelling Study of Palladium Membrane Reactor Performance during Methan Steam Reforming using CFD Method
- Performance Investigation of Membrane Process in Natural Gas sweeting by Membrane Process: Modeling Study
- Gas Separation in Nanoporous Graphene from Molecular Dynamics Simulation
- The Effect of Module Geometry on Heat and Mass Transfer in Membrane Distillation
- Experimental Study and Numerical Simulation of the Air Gap Membrane Distillation (AGMD) Process
- Multi-objective Optimization of Preparation Conditions of Asymmetric Polyetherimide Membrane for Prevaporation of Isopropanol
- Investigation of Palladium Membrane Reactor Performance during Ethanol Steam Reforming using CFD Method
- Designing Better Membrane Modules Using CFD
- Simulation of Membrane Gas Separation Process Using Aspen Plus® V8.6
- Numerical Simulation of Salt Water Passing Mechanism Through Nanoporous Single-Layer Graphene Membrane
- Facilitated Transport of Propylene Through Composite Polymer-Ionic Liquid Membranes. Mass Transfer Analysis
- CFD Simulation of Hydrogen Separation in Pd Hollow Fiber Membrane
- Numerical Study on Concentration Polarization for H2-N2 Separation through a Thin Pd Membrane by Using Computational Fluid Dynamics
Articles in the same Issue
- Frontmatter
- Editorial Note
- Editorial Special Issue: Selected Extended Papers from the 12th International Conference on Membrane Science and Technology (MST2015) Symposium on Modeling and Simulation
- Research Articles
- Molecular Perspective of Radionuclides Separation by Nanoporous Graphene Oxide Membrane
- Mathematical Modeling and Investigation on the Temperature and Pressure Dependency of Permeation and Membrane Separation Performance for Natural gas Treatment
- Mathematical Modeling of Natural Gas Separation Using Hollow Fiber Membrane Modules by Application of Finite Element Method through Statistical Analysis
- Modelling Study of Palladium Membrane Reactor Performance during Methan Steam Reforming using CFD Method
- Performance Investigation of Membrane Process in Natural Gas sweeting by Membrane Process: Modeling Study
- Gas Separation in Nanoporous Graphene from Molecular Dynamics Simulation
- The Effect of Module Geometry on Heat and Mass Transfer in Membrane Distillation
- Experimental Study and Numerical Simulation of the Air Gap Membrane Distillation (AGMD) Process
- Multi-objective Optimization of Preparation Conditions of Asymmetric Polyetherimide Membrane for Prevaporation of Isopropanol
- Investigation of Palladium Membrane Reactor Performance during Ethanol Steam Reforming using CFD Method
- Designing Better Membrane Modules Using CFD
- Simulation of Membrane Gas Separation Process Using Aspen Plus® V8.6
- Numerical Simulation of Salt Water Passing Mechanism Through Nanoporous Single-Layer Graphene Membrane
- Facilitated Transport of Propylene Through Composite Polymer-Ionic Liquid Membranes. Mass Transfer Analysis
- CFD Simulation of Hydrogen Separation in Pd Hollow Fiber Membrane
- Numerical Study on Concentration Polarization for H2-N2 Separation through a Thin Pd Membrane by Using Computational Fluid Dynamics
