Thermodynamics and kinetics of early stages of carbon dot formation: a case of citric acid and ethylenediamine reaction

a reactive molecular dynamics protocol, suggesting potential growth scenarios and generating plausible structures for further exploration of the polymerization and carbonization processes. The theoretical calculations were cross-validated with NMR and MALDI-TOF measurements. The data obtained provide a comprehensive deterministic insight into the initial stages of CD formation, revealing new reaction intermediates and pathways, and rationally predicting the formation of specific structural arrangements of premature CDs. The presented deterministic approach represents an important step towards rational bottom-up design of these unique fluorescence systems.