The aggregation and physical growth of polycyclic aromatic hydrocarbon molecules was simulated using a coarse-grained potential and a stochastic Monte Carlo framework. In agreement with earlier studies, homomolecular nucleation of pyrene, coronene and circumcoronene is found to be limited at temperatures in the 500–1000 K range. Heteromolecular nucleation is found to occur with a minor spontaneous segregation toward pure and equi concentrations.
Closed-Loop Adaptive Monte Carlo Framework for Uncertainty Forecasting in Nonlinear Dynamic Systems
