Self-Assembly of Oligo(phenylene-thiophene)s on Monolayer Graphene: Molecular Dynamics Simulations

Abstract

The problem of developing conducting molecular wires has recently received increased attention. We present the results of molecular dynamics simulations aimed at investigating the selforganization process of conjugated 2,5-dialkoxy-phenylene-thiophenebased oligomers (TBT) on a monolayer graphene over a wide range of temperatures. The local structural characteristics of the TBT oligomers and the macroscopic characteristics of their aggregates are investigated. It is shown that electrostatic interactions significantly affect the local structural characteristics of the molecules resulting in liquid-crystalline type of ordering of the oligomers on graphene. It is also found that the length of the oligomers assures the structural stability of ordered aggregates even at elevated temperatures.

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

“…56 Such an approach is the standard for the parametrization of the GAFF force field 47 and has been successfully used in our previous simulations. 57,58 The force field parameters as well as atomic coordinate files for PLA and PHB chains used in the present study are provided in the Supporting Information. The computer simulations were carried out following the methodology developed for atomistic modeling of bulk and composite systems in our previous studies.…”

Modeling of Poly(3-hexylthiophene) and Its Oligomer’s Structure and Thermal Behavior with Different Force Fields: Insights into the Phase Transitions of Semiconducting Polymers

“…However, considering the importance of partial atomic charges in describing system dynamics, we can say that the FF considered have relatively little resemblance with their parent force field, whose validity has recently been questioned. 55…”

“…As a preliminary consideration, we note that these force fields can be expected to perform better than general purpose ones, 46,47 which have in some cases also been adopted to model P3HT systems. 55 Coarse-grained force fields 52,53 were excluded as well, since they are typically targeted toward disordered states (melts, blends, solutions, and glasses), and we are not aware of any proof that they can deal with crystalline states and their transitions. We further note that our selection includes only force fields that were extensively validated against experimental data, such as crystal structures, densities, melting temperatures, persistence lengths, and end-to-end lengths in long thiophene oligomers.…”

Adlayers of Acceptor Blocks Based on Diketopyrrolo-Pyrrole on Graphite: Self-Assembly and Structure Revealed in All-Atom Modelling

“…Вероятно, это связано с межмолекулярными взаимодействиями типа "фланг-фланг" для соседних супрамолекурярных цепочек. Например, выход из плоскости адсорбции был найден для тиофеновых флангов [34]. Для рассматриваемой системы этот вопрос требует дополнительных исследований и выходит за рамки данной работы.…”