Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation
Although it is well acknowledged that pores are beneficial for enhancing adsorption, the effect of pore size on the selective adsorption of gas mixtures under subcritical condition is not known due to experimental challenges. To bridge this gap, the kinetic Monte Carlo method, which provides an accu...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/160495 |
| _version_ | 1811687931563212800 |
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| author | Tan, Johnathan Shiliang Chew, Jia Wei |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Tan, Johnathan Shiliang Chew, Jia Wei |
| author_sort | Tan, Johnathan Shiliang |
| collection | NTU |
| description | Although it is well acknowledged that pores are beneficial for enhancing adsorption, the effect of pore size on the selective adsorption of gas mixtures under subcritical condition is not known due to experimental challenges. To bridge this gap, the kinetic Monte Carlo method, which provides an accurate determination of chemical potential, was employed to understand the preferential adsorption of mixtures of methane and ethane on a graphitic plane, as well as graphitic pores sized between 1 and 4 nm. For a graphitic plane, results indicate high ethane selectivity of at least 80 mol % in the first adsorbed layer even at a low ethane mole fraction of 1 mol % in the gas phase, and the ethane proportion decreases further away to approach that of the bulk liquid. Regarding pore size, smaller ones provide higher ethane selectivity due to strong ethane-graphite affinity, but an extremely low pressure is required for desorption, which can be remedied with larger pores at the expense of a poorer ethane selectivity. The selectivity of ethane in the pore decreases as pressure increases, except at the onset of condensation. Therefore, in view of the trade-off between selectivity and amount adsorbed, adsorption can be performed at the pressure required for pore condensation rather than at the saturated vapor pressure. |
| first_indexed | 2024-10-01T05:24:09Z |
| format | Journal Article |
| id | ntu-10356/160495 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:24:09Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1604952022-07-25T07:24:43Z Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation Tan, Johnathan Shiliang Chew, Jia Wei School of Chemical and Biomedical Engineering Nanyang Environment and Water Research Institute Singapore Membrane Technology Centre Engineering::Chemical engineering Adsorption Monte Carlo Methods Although it is well acknowledged that pores are beneficial for enhancing adsorption, the effect of pore size on the selective adsorption of gas mixtures under subcritical condition is not known due to experimental challenges. To bridge this gap, the kinetic Monte Carlo method, which provides an accurate determination of chemical potential, was employed to understand the preferential adsorption of mixtures of methane and ethane on a graphitic plane, as well as graphitic pores sized between 1 and 4 nm. For a graphitic plane, results indicate high ethane selectivity of at least 80 mol % in the first adsorbed layer even at a low ethane mole fraction of 1 mol % in the gas phase, and the ethane proportion decreases further away to approach that of the bulk liquid. Regarding pore size, smaller ones provide higher ethane selectivity due to strong ethane-graphite affinity, but an extremely low pressure is required for desorption, which can be remedied with larger pores at the expense of a poorer ethane selectivity. The selectivity of ethane in the pore decreases as pressure increases, except at the onset of condensation. Therefore, in view of the trade-off between selectivity and amount adsorbed, adsorption can be performed at the pressure required for pore condensation rather than at the saturated vapor pressure. Agency for Science, Technology and Research (A*STAR) Ministry of Education (MOE) The authors acknowledge funding from A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Pharma Innovation Programme Singapore (PIPS) program (A20B3a0070) and A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Individual Research Grant (IRG) program (A2083c0049), the Singapore Ministry of Education Academic Research Fund Tier 1 Grant (2019-T1- 002-065; RG100/19), and the Singapore Ministry of Education Academic Research Fund Tier 2 Grant (MOE-MOET2EP10120-0001). 2022-07-25T07:24:43Z 2022-07-25T07:24:43Z 2021 Journal Article Tan, J. S. & Chew, J. W. (2021). Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation. Industrial and Engineering Chemistry Research, 60(42), 15264-15273. https://dx.doi.org/10.1021/acs.iecr.1c03034 0888-5885 https://hdl.handle.net/10356/160495 10.1021/acs.iecr.1c03034 2-s2.0-85118131222 42 60 15264 15273 en A20B3a0070 A2083c0049 2019-T1-002-065 RG100/19 MOE-MOET2EP10120-0001 Industrial and Engineering Chemistry Research © 2021 American Chemical Society. All rights reserved. |
| spellingShingle | Engineering::Chemical engineering Adsorption Monte Carlo Methods Tan, Johnathan Shiliang Chew, Jia Wei Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title | Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title_full | Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title_fullStr | Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title_full_unstemmed | Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title_short | Understanding the effect of pore size on the separation efficiency of methane-ethane mixtures using kinetic Monte Carlo simulation |
| title_sort | understanding the effect of pore size on the separation efficiency of methane ethane mixtures using kinetic monte carlo simulation |
| topic | Engineering::Chemical engineering Adsorption Monte Carlo Methods |
| url | https://hdl.handle.net/10356/160495 |
| work_keys_str_mv | AT tanjohnathanshiliang understandingtheeffectofporesizeontheseparationefficiencyofmethaneethanemixturesusingkineticmontecarlosimulation AT chewjiawei understandingtheeffectofporesizeontheseparationefficiencyofmethaneethanemixturesusingkineticmontecarlosimulation |