Molecular Dynamics Simulations of Polymeric Carbon Nanodots

Carbon dots have emerged as promising materials for numerous applications on account of their high stability, low cost, and environment-friendliness. They are promising materials for biological and biomedical applications, as well as photocatalysis, photovoltaics, chiral sensing and optoelectronics. Here we present an extensive computational study (~10¹⁰ molecular dynamics steps total) of the influence of temperature, length of polymer chain, and presence of solvents on the melting and evaporation, characterized by the dihedral distributions, probability of gauche defects and radius of gyration of the carbon dot clusters. We verified the importance of the ad hoc “scaling factor” parameter in molecular dynamics simulations [1].

[1] Firlej, L., Kuchta, B., Roth, M. W., & Wexler, C. (2010). Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions. Journal of Molecular Modeling, 17(4), 811–816. doi:10.1007/s00894-010-0770-0