Mesoscopic Simulations for Ares Polymers Introduction From the point of view of molecular simulations. polymers representa multiscale problem. Curent, at Ares Materials we use the Theory of Density Functionals (DFT) to achieve a greater understanding atthe level of he elecronic structure and Molecular Dynamics (MD) 10 obtain information on the chemistry and physics that govern the properties of materials under realistic conditions of temperature and pressure Using both DFT and MO tools, we have developed functional methodologies to calculate properties of interest One of our main objectives ic toleverage these methodologies to generate detailed information about each propery, which wil be stored in databases specifically designed for this purpose. These databases will serve asa power source for our Machine Learning models, alloving us to significandy accelerate the development process of new polymer materials fr flexible eletroric devices. The Problem Molecular Dynamics i a powerful tool o simulate and study the behavior of systems atthe molecular level, However, one of ts main limitations lies in the computing mes required to perform detailed and accurate simulations. For large or complex molecular systems, simulations can take days, or even weeks on high-perfoemance machines. Inthe context of Aes Materials, this means that generating & database of around a hundred data points forthe properties of interest could requice monthe of dedication. Furthermore, this restrcton on computing tines can hinder the comprehensive exploration of materials at a realistic scale, posing an adlonal challenge to aur research and development efforts. Timelines and Objectives (ur goa isto carry out Coarse-Grained or Dissipative Particle Dynamics simulations of the Ares polymers in the next year, as reducing computational times has become even mere crucial Scarcity of Specialized Expertise Mesoscopic simulations applied to polymeric materials represent a highly specialized field and there are few professionals with experience inthis area. Given this shonage, we ave considering the option of developing this experience intemally, under the advice of professionals in the ares of molecular dynamics. Seeking Solutions Through Mesoscopic Simulations For now we are exploring the idan of using Coarse-Grained models to simulate the glass trancton temperature and mechanical properties of polymers. If this project materializes and depending on the results obtained, we will consider expancing its application to other properties or research areas where mesoscopic simulations may be beneficial Request for Advice Given your experience and knowledge, we seek your valuable opinions on: + The usefulness of using mesoscopic simulations as a practical solution to our challenges. +The computational packages wth which t could be feasible to perform mesoscopic simulations + The ime required to research and develop appropiate workiows to cary out mesoscopic simulations + Any other approaches or technologies we should also conser exploring