title: A numerical scheme for the early steps of nucleation-aggregation models.
abstract: In the formation of large clusters out of small particles, the initializing step is called the nucleation, and consists in the spontaneous reaction of agents which aggregate into small and stable polymers called nuclei. After this early step, the polymers are involved in a number of reactions such as polymerization, fragmentation and coalescence. Since there may be several orders of magnitude between the size of a particle and the size of an aggregate, building efficient numerical schemes to capture accurately the kinetics of the reaction is a delicate step of key importance. In this article, we propose a conservative scheme, based on finite volume methods on an adaptive grid, which is capable of simulating well the early steps of the reaction as well as the later chain reactions.
authors.affiliation: Center for Research in Scientific Computation (CRSC), North Carolina State University, Raleigh, NC, USA.
authors.forename: Harvey Thomas
authors.initials: HT
authors.lastname: Banks
authors.affiliation: Sorbonne Universités, Inria, UPMC Univ Paris 06, Lab. J.L. Lions UMR CNRS, 75005, Paris, France. marie.doumic@inria.fr.
authors.forename: Marie
authors.initials: M
authors.lastname: Doumic
authors.affiliation: Sorbonne Universités, Inria, UPMC Univ Paris 06, Lab. J.L. Lions UMR CNRS, 75005, Paris, France.
authors.forename: Carola
authors.initials: C
authors.lastname: Kruse
mesh_terms: D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D011108:Polymers / Q000737:chemistry
chemical_list: D011108:Polymers
keywords: Adaptive grid; Aggregation-fragmentation models; Finite volume schemes; Polymerization