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The Journal of chemical physics

Structure simulation of ultrathin dichloromethane layer on a solid substrate by density functional theory and molecular dynamics simulations.


PMID 22920135

Abstract

The method for prediction of structural properties of ultrathin liquid layers has been developed on the base of the atomistic molecular dynamics (AMD) and the density functional theory (DFT). A comparative analysis of ultrathin dichloromethane layer density profiles on three types of solid flat substrates showed that these approaches can be effectively used as mutually complementary procedures to describe the structural properties of nanometer scale surface layers. We used AMD calculations to predict the dichloromethane layer density profile on a solid substrate. However, it is difficult and computationally expensive to calculate structural and thermodynamic layers properties. At the same time, DFT can retain the microscopic details of macroscopic systems at the calculative cost significantly lower than that used in AMD. Therefore, in context of DFT, the substrate potential parameters are adjusted to reproduce AMD data. Thus, the obtained potential allows us to compute structural characteristics and, further, can be used to predict other physical properties of ultrathin films within the DFT framework. For instance, we calculated the coefficient of thermal expansion of dichloromethane in the case of three different substrates such as graphite, silicon oxide, and gold.