Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Molecular-dynamic simulation of mixtures of modified fullerenes and 1,8-octandithiol

M.D. Malyshev1, S-H. Tung2, P.V. Komarov1,3

1 Tver State University
2 National Taiwan University/Institute of Polymer Science and Engineering
3 A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences

DOI: 10.26456/pcascnn/2021.13.562

Short communication

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 8,1 -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

  • Maxim D. Malyshev – postgraduate student, Department of Physical Chemistry, Tver State University
  • Shih-Huang . Tung – Professor, National Taiwan University/Institute of Polymer Science and Engineering
  • Pavel V. Komarov – Dr. Sc., Docent, General Physics Department, Tver State University, Leader Researcher Laboratory of Physical Chemistry of Polymers A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences

Reference:

Malyshev, M.D. Molecular-dynamic simulation of mixtures of modified fullerenes and 1,8-octandithiol / M.D. Malyshev, S-H.. Tung, P.V. Komarov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2021. — I. 13. — P. 562-567. DOI: 10.26456/pcascnn/2021.13.562. (In Russian).

Full article (in Russian): download PDF file

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