Towards an efficient multiscale modeling of low-dimensional reactive systems: study of numerical closure procedures

摘要: We study a numerical closure approach for systems of chemically reacting on lattices with low-dimensional support, which mean-field approximation is insufficiently accurate because lateral interaction the lattice. introduce hierarchy macroscopic state variables, taking particle clusters into account, whose time evolution obtained via microscopic (kinetic Monte Carlo) simulation. The variables are chosen such that they can be straightforwardly conserved during reconstruction configuration (the so-called lifting step). present and compare effects different alternatives to initialize remaining degrees freedom. illustrate strong interplay between number specifics that, given operator, accuracy dynamics does not necessarily improve monotonically when adding variables.