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In the FREEME project, Density Functional Theory (DFT) simulations continue to play a key role in understanding the molecular mechanisms underlying the etching of ABS substrates by piranha solution. Building on previous work, IDENER structured the etching process into three main reaction pathways, corresponding to the oxidation of the three ABS monomers: acrylonitrile, butadiene, and styrene.
Each reaction pathway is being investigated using a systematic DFT protocol. This involves identifying the initial and final molecular states, verifying their stability through frequency analysis, and locating the corresponding transition states.
So far, the reaction path for acrylonitrile has been successfully completed, and preliminary results for butadiene and styrene are underway. The simulations provide detailed thermodynamic and kinetic information, including reaction energies, activation energies, and key molecular transformations.
These DFT-derived activation energies are also serving as input for the kinetic Monte Carlo models, allowing us to simulate the time-evolution of surface oxidation in a probabilistic and dynamic framework.
