Malaspina D C, Schulz E P, Alarcón L M, Frechero M A, Appignanesi G A
Departamento de Química, Sección Fisicoquímica, INQUISUR-UNS-CONICET, Universidad Nacional del Sur, Avenida Alem 1253, 8000 Bahía Blanca, Argentina.
Eur Phys J E Soft Matter. 2010 May;32(1):35-42. doi: 10.1140/epje/i2010-10594-2. Epub 2010 May 22.
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 the 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.
通过分子动力学模拟，我们研究了与模型疏水表面（平面类石墨烯层）接触的水分子的结构和动力学。对局部结构指数分布的分析表明，靠近石墨烯层的水分子比其他水分子，进而比本体水分子具有明显更高的结构有序性。这种结构化效应在几埃的范围内消失，并且在所研究的包括正常液态和过冷态部分的温度范围（240K至320K）内基本与温度无关。反过来，由于这些结构化水分子与它们的第一近邻之间的相互作用增强，它们的动力学比本体水分子的动力学更慢。
