AAAR 32nd Annual Conference
September 30 - October 4, 2013
Oregon Convention Center
Portland, Oregon, USA
Abstract View
Investigation of Transient Structural Behavior of Aerosol Particles during Their Aggregation Process Using Off-Lattice Kinetic Monte Carlo Simulations
Riyan Zahaf, Kwang-Sung Lee, Song-Kil Kim, Dudi Adi Firmansyah, Michael Zachariah, DONGGEUN LEE, Pusan National University, Busan, South Korea
Abstract Number: 650 Working Group: Nanoparticles and Materials Synthesis
Abstract The transient behavior of aerosol particles during their coagulation were studied through off-lattice kinetic Monte-Carlo (MC) simulations under either dilute or non-dilute concentration of particles. Algorithms of space doubling and time matching were employed to allow for a real-time tracking of the coagulating particles from monomers to fractal-like aggregates. The structural evolution of aggregates/particles was characterized with time in terms of fractal dimension, coordination number, and shape anisotropy. At the lowest volume fraction considered, the particles were coagulated with the slowest kinetics to form most open structures, and their fractal dimension steadily increased and then reached an asymptotic value of 1.7 corresponding to a diffusion-limited cluster-cluster aggregation (DLCA). When increasing the initial volume fraction, the aggregation kinetics became increased together with the gradual increase of the fractal dimension (denser structure) over 2.0, suggesting a possible transition from the DLCA to percolating regime. It was also found that the fractal dimension was well correlated with the shape anisotropy and the coordination number as well during the coagulation processes.