Application of Smoothed Particle Hydrodynamics to Structure Formation in Chemical Engineering

Summary

In chemical engineering simulations the prediction of spatial distributions of concentrations, velocity, temperature and pressure fields in a specified environment are well established. Recently, the simulation of material structure formation gains increasing interest. In this context, the pore structure is an important material property for a large number of processes and products, ranging from heterogeneous catalysts and adsorbents to porous membranes or fibers. The goal of the present work is to describe the structure evolution and hence formation of a porous system by detailed modeling of the underlying physical and chemical processes. Presently, the development of such material relies almost completely on experimental experience, driving the need for simulation based design.

Since the described morphogenesis process is characterized by large deformation of heterogeneous material, evolving internal and external surfaces, coalescence of voids as well as fracture of material, local chemical reactions and phase changes, the treatment with classical grid-based techniques is difficult. In our opinion, meshfree methods are better suited for the stated task, and therefore (incompressible) Smoothed Particle Hydrodynamics is applied in the following work.

In the first part of the contribution, the basic chemical and physical processes are validated by simple test cases. One focus lies on modeling the visco-elastic and visco-plastic material behavior, and respective test cases are presented. Since the accurate treatment of free surfaces is decisive for the stated problem, its evolution is also validated by a test case. Lastly, a model for the inclusion of chemical reactions and phase change in the scope of pore forming is presented. In the second part, the first results of a simple pore forming process are shown to indicate the feasibility of our approach.