Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks

JACQUELÍN, DANIELA K.; SORIA, FEDERICO A.; PAREDES-OLIVERA, PATRICIA A.; PATRITO, EDUARDO M.

ACS Applied Nano Materials

American Chemical Society

Año: 2021 vol. 4 p. 9241 - 9241

n this work, we used the ReaxFF force field to investigate the dynamics of different network structures of trimesic acid (TMA) molecules on graphene as a function of temperature. We considered the so-called honeycomb, filled honeycomb, flower, zigzag, and close-packed TMA motifs. The thermal stability was investigated using molecular dynamics simulations with the constant number of molecules, volume, and temperature and force-biased Monte Carlo calculations up to 650 K. Our simulations provide detailed atomistic insights into the intermolecular and molecule-substrate interactions responsible for the self-assembly or the breakage of the TMA networks at different temperatures. The dynamics of hydrogen bonding were followed by counting the number of hydrogen bonds as well as by analyzing OH radial distribution functions. According to the melting temperatures obtained, the honeycomb structure has a higher stability than the high-coverage zigzag and close-packed structures. Guest TMA molec