In-silico Models for the Design of Mechanochromic Functionalized Polymers

ongoing

The MaMa project aims at developing integrated computational approaches enabling to describe and design new mechanochromic materials. In particular, we aim at rationally design technologically consistent commodity polymers with smart and intelligent features such as mechano-responsive elastomeric, thermoplastic and thermoset polymers by the introduction of chromogenic species in the polymeric matrix in the form of mechanophore chromophores. The inter- or intra-molecular interactions ruling the opto-mechanical behaviour of the chromophores within the polymer matrix, and thereby the macroscopically perceived colour, can be tuned by application of an external force and they will be the key issue to control - by suitable design of the chromophores and polymers- and to predict by theoretical tools. In this respect the present project concerns, beside primary fundamental issues, such as the development of theoretical approaches for the description of photophysical processes in complex matrix, the handling, description and prediction of phenomena occurring from molecular to nano-scale in presence of an external stimulus such as pression/shearing or drawing. We will focus on mechanochromic luminogenic materials based on strain-induced modulation of molecular covalent or non-covalent interactions, affecting phenomena like excimer modulation or aggregation-induced emission at the molecular chromogenic scale. The functionalized smart materials designed can find real-life applications ranging from anti-counterfeiting systems for intelligent packaging, smart coatings and textiles, and optical indicators for the detections of cracks and fatigue issues in thermoset polymers. The solid and active collaboration with leading experimental and theoretical chemists will allow for the efficient synthesis and characterization of the most promising demonstrators, to exhaustively validate the computational tools and to further illustrate the technological relevance of these materials.