IN SILICO DESIGN AND SIMULATION OF MOLECULAR PRECURSORS FOR PHOSPHATE BIOACTIVE GLASSES (SIM)

CIRIMAT, the Interuniversity Center of Materials Research and Engineering, brings together the Toulouse competences in the field of science and materials engineering, spread over 4 geographical sites: 3 on the Toulouse-Rangueil university campus (UT3-Chemistry, UT3-Physics, UT3-Pharmacy) and one on the INP-ENSIACET campus.

The CIRIMAT is a Mixed Research Unit (UMR CNRS INPT UT3 5085) with about 220 people, including just over 100 faculty and staff, 75 doctoral students and 35 post-docs, ATER and engineers.

This internship offer SIM is part of the ETI "PréVerres" project funded by Institut National Polytechique de Toulouse, in collaboration between Centre Inter-universitaire de Recherche et d'Ingénierie des Matériaux (CIRIMAT) and Laboratoire de Chimie de Coordination (LCC) in Toulouse.

The goal of this project is to design molecular precursors for the development of novel phosphate-based bioactive glasses via the solgel
process. Bioactive glasses, typically composed of SiO₂-CaO-P₂O₅ oxides, are inorganic materials capable of interacting with bone tissue to promote regeneration following a pathology. Their effectiveness is closely tied to their degradation kinetics, as their constituent ions stimulate bone cells and act as "building blocks" for forming
apatite, the mineral phase of bone. Unlike their counterparts produced through melting, phosphate-based glasses synthesized via sol-gel are poorly studied1 despite their promising potential for soft and hard tissue regeneration2.

The aim of the project is to design phosphate molecular precursors, specifically alkoxides, for the synthesis of bioactive glasses. The proposed “SIM” internship focuses on the project's first phase: using theoretical chemistry tools, specifically DFT calculations, to determine the reactivity of precursors at the molecular scale, thus providing insights into their behavior during the sol-gel process.

The recruited intern will have the following tasks:
- Selecting phosphate and calcium alkoxide precursors described in the literature.
- Studying the reactivity of these precursors towards hydrolysis and condensation (DFT calculations) and comparing them to silicon precursors extensively covered in the literature.
- Designing new precursors.
- Drafting a scientific report potentially publishable as a scientific article.

Master's level (Bac+5) in Theoretical Physical Chemistry or Ecole d'Ingenieurs.

Strong writing skills and ability to work in a team in French and/or English.