Artículo
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
Fecha de publicación:
08/2017
Editorial:
American Institute of Physics
Revista:
Journal of Chemical Physics
ISSN:
0021-9606
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Alkanes
,
Interfaces
,
Water
,
Molecular Dynamics
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Murina, Ezequiel Luis; Fernandez Prini, Roberto; Pastorino, Claudio; Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface; American Institute of Physics; Journal of Chemical Physics; 147; 6; 8-2017; 1-23
Compartir
Altmétricas