Coarse-grain simulations of Ni interaction with ABS polymer

In FREEME, IDENER explors alternative plastic coatings techniques, that decrease both economic and environmental costs. To this end, IDENER proposes Ni coatings instead of Pd or Cr-based metallization.

Following the multi-scale scheme, the next step is to perform coarse grain simulations, in which each relevant group of atoms is treated as a unique entity or bead. This allows to increase the number of atoms and the simulation times. Thus, IDENER run simulations of layered chains of ABS, defining each monomer (A, B, and S, corresponding to yellow, dark yellow, and blue beans in the attached Figure) as a bead using GROMACS, a specialized and opensource software. Following that a box containing 1 M of dissolved Ni (dark blue for metal and brown for water), and then we observed the interaction between metal and the polymer, was generated. Thanks to this simulation the mean coverage of Ni on the ABS surface (among 30 % at 314 K and 1 bar) and the distribution on the polymer of the metal atoms can be estimated.