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Abstract:

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).

Registro:

Documento: Artículo
Título:Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
Autor:Murina, E.L.; Fernández-Prini, R.; Pastorino, C.
Filiación:Departamento de Fisicoquímica de Fluidos, CAC-CNEA, Buenos Aires, Argentina
INQUIMAE, FCEN, UBA/CONICET, Buenos Aires, Argentina
Departamento de Física de la Materia Condensada, CAC-CNEA/CONICET, Buenos Aires, Argentina
Palabras clave: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
Año:2017
Volumen:147
Número:6
DOI: http://dx.doi.org/10.1063/1.4997619
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v147_n6_p_Murina

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Citas:

---------- APA ----------
Murina, E.L., Fernández-Prini, R. & Pastorino, C. (2017) . Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface. Journal of Chemical Physics, 147(6).
http://dx.doi.org/10.1063/1.4997619
---------- CHICAGO ----------
Murina, E.L., Fernández-Prini, R., Pastorino, C. "Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface" . Journal of Chemical Physics 147, no. 6 (2017).
http://dx.doi.org/10.1063/1.4997619
---------- MLA ----------
Murina, E.L., Fernández-Prini, R., Pastorino, C. "Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface" . Journal of Chemical Physics, vol. 147, no. 6, 2017.
http://dx.doi.org/10.1063/1.4997619
---------- VANCOUVER ----------
Murina, E.L., Fernández-Prini, R., Pastorino, C. Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface. J Chem Phys. 2017;147(6).
http://dx.doi.org/10.1063/1.4997619