MOLECULAR-DYNAMIC SIMULATION OF MIXTURES OF MODIFIED FULLERENES AND 1,8-OCTANDITHIOL

Abstract

In this work, we report on the results of comparative atomistic modeling of two systems containing functionalized fullerenes of phenyl-C61-butyric acid methyl ester (PC61BM) and phenyl-C71-butyric acid (PC71BM) in the presence of a high-boiling solvent 1,8-octanedithiol (ODT). The calculations were performed by full atomistic molecular dynamics with using LAMMPS software package. A fundamental difference in the packaging of PC61BM and PC71BM molecules was detected. In the case of systems with PC61BM, there is a tendency towards gradual separation of the solvent and fullerenes. At the same time, in samples with PC71BM, there is a tendency to the formation of stable three-dimensional network structures formed by two interpenetrating phases: fullerenes and ODT molecules. In order to check the scalability of the observed structural ordering for the mixture of PC71BM with ODT, an additional simulation was performed in a cell with doubled edge size. In this case, we also observe the formation of bicontinual structures from fullerenes and the solvent.

Keywords

• atomistic molecular dynamics
• modified fullerenes
• high-boiling solvent
• networks
• bicontinual structures