In-silico Models for the Design of Mechanochromic Functionalized Polymers

Introduction

The MaMa project aims at developing integrated computational approaches enabling the description and design of new mechanochromic materials. In particular, we aim to 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.

Mechanisms and Interactions

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 the application of an external force. These interactions will be the key issue to control—by suitable design of the chromophores and polymers—and to predict using theoretical tools.

Fundamental Issues

In this respect, the present project concerns, besides primary fundamental issues, such as the development of theoretical approaches for the description of photophysical processes in complex matrices, the handling, description, and prediction of phenomena occurring from molecular to nano-scale in the presence of an external stimulus such as pressure, shearing, or drawing.

Focus Areas

We will focus on mechanochromic luminogenic materials based on strain-induced modulation of molecular covalent or non-covalent interactions, affecting phenomena like:

1. Excimer modulation
2. Aggregation-induced emission at the molecular chromogenic scale

Applications

The functionalized smart materials designed can find real-life applications ranging from:

• Anti-counterfeiting systems for intelligent packaging
• Smart coatings and textiles
• Optical indicators for the detection of cracks and fatigue issues in thermoset polymers

Collaboration

The solid and active collaboration with leading experimental and theoretical chemists will allow for the efficient synthesis and characterization of the most promising demonstrators. This collaboration aims to exhaustively validate the computational tools and further illustrate the technological relevance of these materials.