using AtC for complex geometries

Hello,

My project is about Multiscale modeling of boiling in porous media. I am going to develop a hybrid model that include MD simulation for molecules of liquid and Element method for continuum region (solid matrix of porous media).

The geometry of porous media that I will study is a packed bed with spherical particles with different sizes. If I use AtC capability of LAMMPS, the heat conduction in particles and boiling of liquid around particles will be solved by FEM and MD, respectively. I want to know whether AtC capability of LAMMPS is suitable for such complex geometries or not. My concern is about complex interfaces (curved surface) between MD and FEM regions. As I know, AtC can be used just for simple interfaces like a plane of line. I mean rectangular domains.

my second question is:

The particles are in contact with each others at one point, Can AtC solve heat conduction between two adjacent particles? I mean heat transfer between two continuum regions.

Thank you for your helps in advance,
Hossein

Hello LAMMPS Users,

I will let the AtC folks address this Q.

Steve

Hi Hossein, currently AtC is limited to rectangular geometries in the finite element mesh. The atoms can be arranged in a more complex arrangement and need not conform to the mesh. As for the second question, how do you want to set up the two continuum regions. If you’re asking for something like contact resistance, we haven’t added it to the code, but that’s why it’s open source.
Jeremy