Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations
The Classical Nucleation Theory (CNT) has been a dominant model in understanding the self-assembly of new thermodynamic phases. CNT provides significant explanations to processes such as aerosol formation and cloud condensation. In this work, we generated the nucleation free energy profiles of norma...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Stockholm University Press
2018-01-01
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| Series: | Tellus: Series B, Chemical and Physical Meteorology |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/16000889.2018.1463807 |
| _version_ | 1811291053676822528 |
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| author | Zamantha Nadir Z. Martin Imee Su Martinez Ricky B. Nellas |
| author_facet | Zamantha Nadir Z. Martin Imee Su Martinez Ricky B. Nellas |
| author_sort | Zamantha Nadir Z. Martin |
| collection | DOAJ |
| description | The Classical Nucleation Theory (CNT) has been a dominant model in understanding the self-assembly of new thermodynamic phases. CNT provides significant explanations to processes such as aerosol formation and cloud condensation. In this work, we generated the nucleation free energy profiles of normal alkanes (n-propane, n-octane and n-dodecane) at five different temperatures using the grand-canonical version of the nucleation algorithm. From these free energy profiles, characteristic $ \Omega $ ($ \equiv $$ \sigma /\rho ^{2/3} $) values were obtained. Using the density, $ \rho $ values from United-Atom Transferable Potentials for Phase Equilibria (TraPPE-UA) force field and the obtained $ \Omega $ values, we calculated the corresponding surface tension, $ \sigma $ values of these n-alkane systems at different temperatures. Values obtained are within reasonable agreement with experimental data. |
| first_indexed | 2024-04-13T04:22:44Z |
| format | Article |
| id | doaj.art-006305feea06407c992cc8ecc449a618 |
| institution | Directory Open Access Journal |
| issn | 1600-0889 |
| language | English |
| last_indexed | 2024-04-13T04:22:44Z |
| publishDate | 2018-01-01 |
| publisher | Stockholm University Press |
| record_format | Article |
| series | Tellus: Series B, Chemical and Physical Meteorology |
| spelling | doaj.art-006305feea06407c992cc8ecc449a6182022-12-22T03:02:39ZengStockholm University PressTellus: Series B, Chemical and Physical Meteorology1600-08892018-01-017011510.1080/16000889.2018.14638071463807Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulationsZamantha Nadir Z. Martin0Imee Su Martinez1Ricky B. Nellas2Natural Sciences Research Institute, College of Science, University of the Philippines DilimanNatural Sciences Research Institute, College of Science, University of the Philippines DilimanNatural Sciences Research Institute, College of Science, University of the Philippines DilimanThe Classical Nucleation Theory (CNT) has been a dominant model in understanding the self-assembly of new thermodynamic phases. CNT provides significant explanations to processes such as aerosol formation and cloud condensation. In this work, we generated the nucleation free energy profiles of normal alkanes (n-propane, n-octane and n-dodecane) at five different temperatures using the grand-canonical version of the nucleation algorithm. From these free energy profiles, characteristic $ \Omega $ ($ \equiv $$ \sigma /\rho ^{2/3} $) values were obtained. Using the density, $ \rho $ values from United-Atom Transferable Potentials for Phase Equilibria (TraPPE-UA) force field and the obtained $ \Omega $ values, we calculated the corresponding surface tension, $ \sigma $ values of these n-alkane systems at different temperatures. Values obtained are within reasonable agreement with experimental data.http://dx.doi.org/10.1080/16000889.2018.1463807nucleationAVUSomegasurface tensionphase transition |
| spellingShingle | Zamantha Nadir Z. Martin Imee Su Martinez Ricky B. Nellas Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations Tellus: Series B, Chemical and Physical Meteorology nucleation AVUS omega surface tension phase transition |
| title | Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations |
| title_full | Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations |
| title_fullStr | Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations |
| title_full_unstemmed | Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations |
| title_short | Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations |
| title_sort | surface tension data of n propane n octane and n dodecane from nucleation simulations |
| topic | nucleation AVUS omega surface tension phase transition |
| url | http://dx.doi.org/10.1080/16000889.2018.1463807 |
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