Picaud Sylvain, Collignon B, Hoang Paul N M, Rayez J C
Laboratoire de Physique Moléculaire-UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, F-25030 Besançon Cedex, France.
J Phys Chem B. 2006 Apr 27;110(16):8398-408. doi: 10.1021/jp056889t.
In this paper, we present results from molecular dynamic simulations devoted to the characterization of the interaction between water molecules and hydroxylated graphite surfaces considered as models for surfaces of soot emitted by aircraft. The hydroxylated graphite surfaces are modeled by anchoring several OH groups on an infinite graphite plane. The molecular dynamics simulations are based on a classical potential issued from quantum chemical calculations. They are performed at three temperatures (100, 200, and 250 K) to provide a view of the structure and dynamics of water clusters on the model soot surface. These simulations show that the water-OH sites interaction is quite weak compared to the water-water interaction. This leads to the clustering of the water molecules above the surface, and the corresponding water aggregate can only be trapped by the OH sites when the temperature is sufficiently low, or when the density of OH sites is sufficiently high.
在本文中，我们展示了分子动力学模拟的结果，这些模拟致力于表征水分子与羟基化石墨表面之间的相互作用，该表面被视为飞机排放的烟尘表面模型。通过在无限大的石墨平面上锚定多个OH基团来模拟羟基化石墨表面。分子动力学模拟基于量子化学计算得出的经典势。在三个温度（100、200和250 K）下进行模拟，以了解模型烟尘表面上水分子团簇的结构和动力学。这些模拟表明，与水-水相互作用相比，水与OH位点之间的相互作用相当弱。这导致水分子在表面上方聚集，并且只有当温度足够低或OH位点密度足够高时，相应的水聚集体才能被OH位点捕获。
