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Following the last entry in this blog, we analyzed the results obtained in our coarse grain simulations, as we explained in detail in the NICKEFFECT webinar in October (https://www.youtube.com/watch?v=FVsZ6AeCYkw). Our results show that Ni-B and Ni-S interactions are more favored than Ni-A, which is related to the used force-field non-polar definition of the metal atoms, being more favorable slightly or directly non-polar interactions. The simulations also revealed that Ni coverage on ABS decreases with temperature (see Figure), but there is not a clear dependency respect to pressure.
Figure: Coverage of Ni atoms on ABS (in %) as a function of temperature and pressure
This trend is then captured into a surrogate model, which follows the Hertz-Knudsen equation for describing Ni adsorption rate (R2 between 0.95 and 0.99). This equation will be used in larger scale models to define this coating process.