Anisotropic molecular clustering in liquid ethanol induced by a charged fully hydroxylated silicon dioxide (SiO2) surface

摘要

A series of NVT constant MD calculations (T = 298.15 K) show that liquid ethanol molecules on a charged hydroxylated silicon dioxide (SiO2) surface form molecular clusters via hydrogen bonds with an anisotropic shape along the axis normal to the solid surface. The features of ethanol clusters induced by positively charged SiO2 surface agree well with those of ethanol surface macroclusters. (C) 2007 Elsevier B.V. All rights reserved.