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Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study
In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465818/ https://www.ncbi.nlm.nih.gov/pubmed/34578747 http://dx.doi.org/10.3390/nano11092431 |
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author | de Andrade, Deraldo de Carvalho Jacobina Nojabaei, Bahareh |
author_facet | de Andrade, Deraldo de Carvalho Jacobina Nojabaei, Bahareh |
author_sort | de Andrade, Deraldo de Carvalho Jacobina |
collection | PubMed |
description | In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations. |
format | Online Article Text |
id | pubmed-8465818 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-84658182021-09-27 Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study de Andrade, Deraldo de Carvalho Jacobina Nojabaei, Bahareh Nanomaterials (Basel) Article In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations. MDPI 2021-09-18 /pmc/articles/PMC8465818/ /pubmed/34578747 http://dx.doi.org/10.3390/nano11092431 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article de Andrade, Deraldo de Carvalho Jacobina Nojabaei, Bahareh Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title | Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title_full | Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title_fullStr | Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title_full_unstemmed | Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title_short | Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study |
title_sort | phase behavior and composition distribution of multiphase hydrocarbon binary mixtures in heterogeneous nanopores: a molecular dynamics simulation study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8465818/ https://www.ncbi.nlm.nih.gov/pubmed/34578747 http://dx.doi.org/10.3390/nano11092431 |
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