Neutron imaging and molecular simulation of systems from methane and p-xylene
Abstract Bulk properties of two-phase systems comprising methane and liquid p-xylene were derived experimentally using neutron imaging and theoretically predicted using molecular dynamics (MD). The measured and predicted methane diffusivity in the liquid, Henry’s law constant, apparent molar volume,...
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| Language: | English |
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Nature Portfolio
2025-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-024-85093-6 |
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| author | Martin Melčák Tereza-Markéta Durďáková Štěpán Tvrdý Jonatan Šercl Jong Min Lee Pierre Boillat Jan Heyda Pavel Trtik Ondřej Vopička |
| author_facet | Martin Melčák Tereza-Markéta Durďáková Štěpán Tvrdý Jonatan Šercl Jong Min Lee Pierre Boillat Jan Heyda Pavel Trtik Ondřej Vopička |
| author_sort | Martin Melčák |
| collection | DOAJ |
| description | Abstract Bulk properties of two-phase systems comprising methane and liquid p-xylene were derived experimentally using neutron imaging and theoretically predicted using molecular dynamics (MD). The measured and predicted methane diffusivity in the liquid, Henry’s law constant, apparent molar volume, and surface tension compared well within the experimentally studied conditions (273.15 to 303.15 K, ≤ 100 bar). Since MD is a physical model, extrapolations of the two-phase systems properties were performed for a broader temperature range (260 to 400 K, ≤ 100 bar). Moreover, the species diffusivities in single phases formed by infinitely diluted p-xylene in methane were predicted under conditions relevant to the methane liquefaction (90 to 290 K, 50 bar). The predicted p-xylene diffusivity in the supercritical methane was one order of magnitude higher than that calculated using Wilke–Chang and He–Yu correlations. This study provides novel experimental and MD-simulated characteristics for this industrially relevant system, for which intensive freeze-out formation from the supercritical methane is predicted. |
| format | Article |
| id | doaj-art-e659ee439b224134922e7c9ecef24ff6 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-e659ee439b224134922e7c9ecef24ff62025-08-20T02:36:34ZengNature PortfolioScientific Reports2045-23222025-01-0115111210.1038/s41598-024-85093-6Neutron imaging and molecular simulation of systems from methane and p-xyleneMartin Melčák0Tereza-Markéta Durďáková1Štěpán Tvrdý2Jonatan Šercl3Jong Min Lee4Pierre Boillat5Jan Heyda6Pavel Trtik7Ondřej Vopička8Department of Physical Chemistry, University of Chemistry and Technology, PragueDepartment of Physical Chemistry, University of Chemistry and Technology, PragueDepartment of Physical Chemistry, University of Chemistry and Technology, PragueDepartment of Physical Chemistry, University of Chemistry and Technology, PragueLaboratory for Neutron Scattering and Imaging, Paul Scherrer InstitutLaboratory for Neutron Scattering and Imaging, Paul Scherrer InstitutDepartment of Physical Chemistry, University of Chemistry and Technology, PragueLaboratory for Neutron Scattering and Imaging, Paul Scherrer InstitutDepartment of Physical Chemistry, University of Chemistry and Technology, PragueAbstract Bulk properties of two-phase systems comprising methane and liquid p-xylene were derived experimentally using neutron imaging and theoretically predicted using molecular dynamics (MD). The measured and predicted methane diffusivity in the liquid, Henry’s law constant, apparent molar volume, and surface tension compared well within the experimentally studied conditions (273.15 to 303.15 K, ≤ 100 bar). Since MD is a physical model, extrapolations of the two-phase systems properties were performed for a broader temperature range (260 to 400 K, ≤ 100 bar). Moreover, the species diffusivities in single phases formed by infinitely diluted p-xylene in methane were predicted under conditions relevant to the methane liquefaction (90 to 290 K, 50 bar). The predicted p-xylene diffusivity in the supercritical methane was one order of magnitude higher than that calculated using Wilke–Chang and He–Yu correlations. This study provides novel experimental and MD-simulated characteristics for this industrially relevant system, for which intensive freeze-out formation from the supercritical methane is predicted.https://doi.org/10.1038/s41598-024-85093-6 |
| spellingShingle | Martin Melčák Tereza-Markéta Durďáková Štěpán Tvrdý Jonatan Šercl Jong Min Lee Pierre Boillat Jan Heyda Pavel Trtik Ondřej Vopička Neutron imaging and molecular simulation of systems from methane and p-xylene Scientific Reports |
| title | Neutron imaging and molecular simulation of systems from methane and p-xylene |
| title_full | Neutron imaging and molecular simulation of systems from methane and p-xylene |
| title_fullStr | Neutron imaging and molecular simulation of systems from methane and p-xylene |
| title_full_unstemmed | Neutron imaging and molecular simulation of systems from methane and p-xylene |
| title_short | Neutron imaging and molecular simulation of systems from methane and p-xylene |
| title_sort | neutron imaging and molecular simulation of systems from methane and p xylene |
| url | https://doi.org/10.1038/s41598-024-85093-6 |
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