Molecular Dynamics Simulations of Carbon Nanodots

Scriptie/Masterproef: Master


Carbon dots have emerged as promising materials for numerous applications on account of carbon’s intrinsic merits of 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. This thesis includes study of the influence of temperature, the number of carbon atoms in the chain, the presence of a solvent on the behavior and properties of polymer carbon dots such as evaporation and melting temperature, radius of gyration, distribution of dihedrals and probability of gauche defects. We also verified the effect that different “scaling factors” (an ad hoc parameter in most force fields) have in the properties of that system. For this purpose, extensive molecular dynamics (MD) computer simulations were performed, containing in total approximately 6 x 109 time steps. It was observed that increasing the temperature and/or the presence of methane around the cluster increases the internal disorder of the alkane molecules in the cluster. Increasing number of carbon atoms in an alkane chain leads to increased evaporation temperature. Two opposite behaviors were also noticed depending on the presence of methane in the system. In case of systems without methane molecules: the shorter the alkane chains, the more rigid the molecules are; in case of systems containing methane molecules: the shorter the chains, the more globular the molecules are.
Datum prijs16 sep 2020
Originele taalEngels
BegeleiderCarlos Wexler (Afstudeerdocent 1) & Bogdan Kuchta (Afstudeerdocent 2)

Citeer dit