New advanced computational methods for simulation and optimization of photochemical processes

Computational simulation technologies enable the scaling of new technologies to the industrial field with minimal costs. Simulation avoids investments in the implementation of technologies that have not reached a sufficient maturity, and gives the possibility to optimize designs before making such an investment. This makes it an ideal tool for valuing R&D&I results.

It is estimated that the combination of optimization and parallelization techniques developed in the project will allow to achieve a significant reduction of between 60% and 75% of the computing times required, and a chord increase in the maximum complexity or size of simulation cases.

In the field of photoactivated chemical reactions, the intrinsic nature of which makes computational simulation particularly difficult, computational simulation encounters several limitations:

  1. The low availability of intrinsic parameters based on typism models.
  2. The maximum number of processes in parallelization, and minimum resolution times.
  3. The tough learning curve in open source options as an alternative to costly licenses of trading platforms.

The main objective of the project is to gather the knowledge and experience of the groups to overcome these limitations, and explore the new open possibilities with faster simulations.