INVESTIGADORES
SCHULZ Erica Patricia
artículos
Título:
Structural and dynamical aspects of water in contact with a hydrophobic surface
Autor/es:
D. MALASPINA; E. P. SCHULZ; L. ALARCÓN; M. A. FRECHERO; G. A. APPIGNANESI
Revista:
EPJ E-Soft Matter & Biological Physics
Editorial:
EPJ E
Referencias:
Lugar: Les Ulis Cedex; Año: 2010 vol. 32 p. 35 - 42
ISSN:
1292-8941
Resumen:
Abstract. By means of molecular dynamics simulations we study the structure and dynamics of water
molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of
distributions of a local structural index indicates that the water molecules proximal to the graphene layer
are considerably more structured than the rest and thus, than the bulk. This structuring effect is lost in a
few Angstroms and is basically independent of temperature for a range studied comprising parts of both
the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present
a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first
neighbors.
molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of
distributions of a local structural index indicates that the water molecules proximal to the graphene layer
are considerably more structured than the rest and thus, than the bulk. This structuring effect is lost in a
few Angstroms and is basically independent of temperature for a range studied comprising parts of both
the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present
a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first
neighbors.
molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of
distributions of a local structural index indicates that the water molecules proximal to the graphene layer
are considerably more structured than the rest and thus, than the bulk. This structuring effect is lost in a
few Angstroms and is basically independent of temperature for a range studied comprising parts of both
the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present
a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first
neighbors.
molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of
distributions of a local structural index indicates that the water molecules proximal to the graphene layer
are considerably more structured than the rest and thus, than the bulk. This structuring effect is lost in a
few Angstroms and is basically independent of temperature for a range studied comprising parts of both
the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present
a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first
neighbors.
By means of molecular dynamics simulations we study the structure and dynamics of water
molecules in contact with a model hydrophobic surface: a planar graphene-like layer. The analysis of
distributions of a local structural index indicates that the water molecules proximal to the graphene layer
are considerably more structured than the rest and thus, than the bulk. This structuring effect is lost in a
few Angstroms and is basically independent of temperature for a range studied comprising parts of both
the normal liquid and supercooled states (240K to 320K). In turn, such structured water molecules present
a dynamics that is slower than the bulk, as a consequence of their improved interactions with their first
neighbors.