The FUELMAT project, funded by the Fondo Nazionale Svizzero per la ricerca scientifica (FNS) and the Indian Department of Science and Technology, aims to combine state-of-the-art computational study and laboratory synthesis techniques to investigate the behavioural dynamics of self-assembling bio-mimetic materials.
Launched in 2019 and currently nearing completion, FUELMAT is concerned with the study and rational design of synthetic supramolecular polymers that manifest dynamic, adaptive and molecular fuel-controlled behaviour (e.g. ATP, GTP, ADP) according to a mechanism similar to that of many biological tissues (e.g. cellular cytoskeleton).
In particular, the Computational Materials Science Laboratory (CMS) of the Institute of Mechanical Engineering and Materials Technology (MEMTi) was responsible for the study of molecular modelling and computational simulations. Molecular models at different levels of resolution developed at SUPSI have enabled the study of the dynamics of different types of self-assembling materials capable of forming various supramolecular structures. The Supramolecular Chemistry Laboratory of the JNCASR, led by Prof. Subi J. George, conducted the relevant experimental work.
"In nature, there are materials that, by absorbing molecules from the environment and converting them into something else, are able to transform energy and perform work by consuming "molecular fuel". The idea behind this project is to explore, by means of molecular simulations, the fundamental criteria that would make it possible to design artificial materials with such dynamic properties, which are more similar to those of machines than to conventional materials", says Prof. Giovanni Maria Pavan, Head of the CMS lab at MEMTi.
The self-assembling materials studied in this project exploit the mediation of appropriate molecular species that act as "fuel", regulating the assembly and disassembly processes and the dynamics of the supramolecular fibres formed in these systems. By exploiting these mechanisms, these materials are able to reproduce properties typical of living materials, such as the ability to adapt, respond to external stimuli and repair themselves. To understand how such systems work, however, it is necessary to penetrate their details at very high resolution, which has made the use of atomistic and molecular models essential.
"The molecular models we developed in our lab allowed us to study the essential chemical and physical properties of the materials we synthesised and analysed experimentally", continues Claudio Perego, Senior Researcher at CMS lab.
The research conducted in the project not only made it possible to study existing materials synthesised in the lab, but also to study and delineate general characteristics of these self-assembling materials, and to explore the fundamental principles for designing new types of materials with programmable dynamic properties.
The synthesis of the computational results obtained in the CMS lab and the experimental results obtained in Prof. Subi J. George's lab at JNCASR has resulted in a major breakthrough in the understanding and design of new biomimetic materials.
Further Information
The results of the FUELMAT project have been presented in numerous international publications, conferences and workshops.
- Multiscale Molecular Modelling of ATP-Fueled Supramolecular Polymerisation and Depolymerisation
- Self-Sorted, Random, and Block Supramolecular Copolymers via Sequence Controlled, Multicomponent Self-Assembly
- Cooperative Supramolecular Block Copolymerization for the Synthesis of Functional Axial Organic Heterostructures
- Molecular communications in complex systems of dynamic supramolecular polymers