Examples

For each module of RNMC an simple example of its use in an appropriate application is demonstrated. This includes a description of the example, Python code for generating the necessary .sqlite files, and sample outputs. The Python code and sample outputs are inside the examples directory.

• GMC
  • Homogeneous Catalysis: We apply the GMC module to simulating cobalt-catalyzed hydroformylation.
  • Solid-Electrolyte Interphase: We apply the GMC module to simulate thesolid-electrolyte interphase in a lithium-ion battery.
  • EUV Lithography: We apply the GMC module to simple example of EUV lithography.
• NPMC
  • Doped Nanoparticle: We apply the NPMC module to simulating a nanoparticle fromed with a NaYF₄ host, with Yb and Er doped on the Y sites.
• LGMC
  • CO Oxidation on Cu: We apply the LGMC module to simulate CO oxidation on Cu with a static lattice.
  • Solid-Electrolyte Interphase: We apply the LGMC module to simulate the formation and evolution of the solid-electrolyte interphase in a lithium-ion battery with a dynamic lattice.