Molecular modeling of conjugated block copolymers nanoparticles for clean energy production

• Grant number: 24/22044-4
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: March 03, 2025
• End date: July 02, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Márcio Teixeira do Nascimento Varella
• Grantee: Rafael Bicudo Ribeiro
• Supervisor: Ergang Wang
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Chalmers University of Technology, Sweden
• Associated to the scholarship: 22/04379-3 - Organic Solar Cells Based on Non-Fullerene Acceptors: From exciton formation to charge mobility, BP.DR

Abstract

The increasing urgency of climate change requires the development of sustainable energy technologies, with organic photovoltaics (OPVs) and photocatalysis standing out as promising alternatives to fossil fuels. However, challenges such as low scalability, high production costs, and limited efficiencies hinder the widespread adoption of these technologies. To address such limitations, we propose a project focused on leveraging molecular modeling to study conjugated block copolymer (CBP) nanoparticles specifically designed for clean energy applications. Employing a combined quantum-classical simulation framework, we will investigate structural, electronic and optical properties of novel PBDB-T-block-PYT nanoparticles synthesized via miniemulsion method. Particular attention will be given to the influence of surfactants on redox potentials and nanoparticle morphology. By integrating theoretical modeling with experimental findings from collaborations at Chalmers University of Technology, Uppsala University and Karlstad University, this interdisciplinary initiative aims to address critical knowledge gaps in the field, contributing to developing scalable, efficient, and eco-friendly energy solutions. The project relies on the tools developed during the candidate's PhD project, which covers several steps from the initial dihedral optimizations to the thin film formation via evaporation protocol. Furthermore, its objectives are aligned with the FAPESP guidelines for innovation and integration within the industry, corresponding to an important part of the candidate's formation and development as a researcher.