Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientatio...
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2017
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v147_n6_p_Murina http://hdl.handle.net/20.500.12110/paper_00219606_v147_n6_p_Murina |
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paper:paper_00219606_v147_n6_p_Murina |
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paper:paper_00219606_v147_n6_p_Murina2023-06-08T14:44:29Z Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface Conformations Free energy Molecular dynamics Molecular orientation Molecules Paraffins Chain-like molecules Liquid-vapor interface Long chain alkane Molecular conformation Molecular dynamics simulations Partially immersed Radius of gyration Umbrella sampling Phase interfaces We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientation, and radius of gyration of the LCA molecules. The results show changes in conformation of the solutes along the path. LCAs adopt pronounced molecular orientations and the larger ones extend appreciably when partially immersed in the interface. In bulk water, their conformations up to dodecane are mainly extended. However, larger alkanes like eicosane present a more stable collapsed conformation as they approach bulk water. We have characterized the more probable configurations in all interface and bulk regions. The results obtained are of interest for the study of biomatter processes requiring the transfer of hydrophobic matter, especially chain-like molecules like LCAs, from gas to bulk aqueous systems through the interface. © 2017 Author(s). 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v147_n6_p_Murina http://hdl.handle.net/20.500.12110/paper_00219606_v147_n6_p_Murina |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Conformations Free energy Molecular dynamics Molecular orientation Molecules Paraffins Chain-like molecules Liquid-vapor interface Long chain alkane Molecular conformation Molecular dynamics simulations Partially immersed Radius of gyration Umbrella sampling Phase interfaces |
| spellingShingle |
Conformations Free energy Molecular dynamics Molecular orientation Molecules Paraffins Chain-like molecules Liquid-vapor interface Long chain alkane Molecular conformation Molecular dynamics simulations Partially immersed Radius of gyration Umbrella sampling Phase interfaces Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| topic_facet |
Conformations Free energy Molecular dynamics Molecular orientation Molecules Paraffins Chain-like molecules Liquid-vapor interface Long chain alkane Molecular conformation Molecular dynamics simulations Partially immersed Radius of gyration Umbrella sampling Phase interfaces |
| description |
We studied the behavior of long chain alkanes (LCAs) as they were transferred from gas to bulk water, through the liquid-vapor interface. These systems were studied using umbrella sampling molecular dynamics simulation and we have calculated properties like free energy profiles, molecular orientation, and radius of gyration of the LCA molecules. The results show changes in conformation of the solutes along the path. LCAs adopt pronounced molecular orientations and the larger ones extend appreciably when partially immersed in the interface. In bulk water, their conformations up to dodecane are mainly extended. However, larger alkanes like eicosane present a more stable collapsed conformation as they approach bulk water. We have characterized the more probable configurations in all interface and bulk regions. The results obtained are of interest for the study of biomatter processes requiring the transfer of hydrophobic matter, especially chain-like molecules like LCAs, from gas to bulk aqueous systems through the interface. © 2017 Author(s). |
| title |
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| title_short |
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| title_full |
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| title_fullStr |
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| title_full_unstemmed |
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface |
| title_sort |
molecular conformation of linear alkane molecules: from gas phase to bulk water through the interface |
| publishDate |
2017 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v147_n6_p_Murina http://hdl.handle.net/20.500.12110/paper_00219606_v147_n6_p_Murina |
| _version_ |
1768542535714603008 |