Controlling of the 2D Self-Assembly Process by the Variation of Molecular Geometry

L Baran and D Nieckarz and P Szabelski and W Rzysko, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 19549-19556 (2019).

DOI: 10.1021/acs.jpcc.9b04108

In this paper, we check how the molecular architecture influences the self-assembly process of tetrapod molecules. These particles were built of the linear core and four attached arms. For this purpose, we employ molecular dynamics simulation together with the lattice Monte Carlo method to investigate the formation of supramolecular networks. To characterize them, we evaluated structure parameters such as distribution of the core-core angle, average degree of association, and theoretical diffractograms. Moreover, we conclude that for the latter parameter, the influence of the rotation of differently oriented domains may lead to wrong interpretation of results.

Return to Publications page