Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures
The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-levelab initiocomputer simulations has been used to describe the aggregation and interactions between molecular systems contai...
| Main Authors: | , , , , , , , , |
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| Format: | Journal Article |
| Language: | English |
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ROYAL SOC CHEMISTRY
2020
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| Subjects: | |
| Online Access: | https://europepmc.org/article/MED/32766637 http://hdl.handle.net/20.500.11937/90965 |
| _version_ | 1848765474008989696 |
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| author | Thomas, M. Suarez-Martinez, Irene Yu, L.J. Karton, A. Chandler, G.S. Robinson, M. Cherchneff, I. Talbi, D. Spagnoli, D. |
| author_facet | Thomas, M. Suarez-Martinez, Irene Yu, L.J. Karton, A. Chandler, G.S. Robinson, M. Cherchneff, I. Talbi, D. Spagnoli, D. |
| author_sort | Thomas, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-levelab initiocomputer simulations has been used to describe the aggregation and interactions between molecular systems containing benzene, naphthalene and anthracene. Mixtures containing one type of molecule (homogenous) and more than one type of molecule (heterogenous) were considered. Our results indicate that as molecular weight increases so does the temperature at which aggregation will occur. In all simulations, the mechanism of aggregation is through small clusters coalescing into larger clusters. The structural analysis of the molecules within the clusters reveals that benzene will orient itself in T-shaped and parallel displaced configurations. Molecules of anthracene prefer to orient themselves in a similar manner to a bulk crystal with no T-shaped configuration observed. The aggregation of these aromatic molecules is discussed in the context of astrochemistry with particular reference to the dust formation region around stars. |
| first_indexed | 2025-11-14T11:35:49Z |
| format | Journal Article |
| id | curtin-20.500.11937-90965 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:35:49Z |
| publishDate | 2020 |
| publisher | ROYAL SOC CHEMISTRY |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-909652023-05-11T01:55:12Z Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures Thomas, M. Suarez-Martinez, Irene Yu, L.J. Karton, A. Chandler, G.S. Robinson, M. Cherchneff, I. Talbi, D. Spagnoli, D. Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics VAPOR-PRESSURE MEASUREMENTS PI-PI STACKING SOOT FORMATION FORCE-FIELD AB-INITIO HYDROCARBONS BENZENE PAHS NUCLEATION IRC+10216 The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-levelab initiocomputer simulations has been used to describe the aggregation and interactions between molecular systems containing benzene, naphthalene and anthracene. Mixtures containing one type of molecule (homogenous) and more than one type of molecule (heterogenous) were considered. Our results indicate that as molecular weight increases so does the temperature at which aggregation will occur. In all simulations, the mechanism of aggregation is through small clusters coalescing into larger clusters. The structural analysis of the molecules within the clusters reveals that benzene will orient itself in T-shaped and parallel displaced configurations. Molecules of anthracene prefer to orient themselves in a similar manner to a bulk crystal with no T-shaped configuration observed. The aggregation of these aromatic molecules is discussed in the context of astrochemistry with particular reference to the dust formation region around stars. 2020 Journal Article http://hdl.handle.net/20.500.11937/90965 10.1039/d0cp02622k English https://europepmc.org/article/MED/32766637 http://purl.org/au-research/grants/arc/FT140100191 ROYAL SOC CHEMISTRY fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics VAPOR-PRESSURE MEASUREMENTS PI-PI STACKING SOOT FORMATION FORCE-FIELD AB-INITIO HYDROCARBONS BENZENE PAHS NUCLEATION IRC+10216 Thomas, M. Suarez-Martinez, Irene Yu, L.J. Karton, A. Chandler, G.S. Robinson, M. Cherchneff, I. Talbi, D. Spagnoli, D. Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title_full | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title_fullStr | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title_full_unstemmed | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title_short | Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| title_sort | atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures |
| topic | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics VAPOR-PRESSURE MEASUREMENTS PI-PI STACKING SOOT FORMATION FORCE-FIELD AB-INITIO HYDROCARBONS BENZENE PAHS NUCLEATION IRC+10216 |
| url | https://europepmc.org/article/MED/32766637 https://europepmc.org/article/MED/32766637 http://hdl.handle.net/20.500.11937/90965 |