Projects

GEM (Getting the MOST out of the Sun)

From Computational Chemistry to Sustainable Energy Generation

Funding: IFAB call for projects

Enabling technology: Big Data Analytics, Machine Learning

Sustainable Development Goals

By applying high-performance computing technologies to the study of a family of “special” molecules, this IFAB-funded research project demonstrates how energy production, storage and distribution systems could be transformed through sustainable innovation.

Objectives

The project aims to:

develop a digital platform for the molecular design of a specific class of compounds and the prediction of their physical properties for use as Molecular Solar Thermal fuels, or MOSTs;
identify, among the generated molecules, those with the greatest ability to store solar energy and release it later in a controlled manner as heat, which is the defining feature of MOST materials.

Initial Challenge

Sustainable energy production is one of the defining challenges of our time and is increasingly at the centre of scientific research and technological development. The GEM project — Getting the MOST out of Sun — was selected by IFAB through its 2022 Call for Projects and addresses this challenge by seeking to radically innovate solar energy storage. Conducted by researchers and professionals from the University of Bologna and E4 Computer Engineering, the project uses artificial intelligence to identify and select, from millions of possible molecules, the most promising candidates for MOST applications. MOSTs, or Molecular Solar Thermal fuels, are molecules capable of storing energy from sunlight and later releasing it as heat, making them a potential source of clean thermal energy.

Solution

The project begins with azobenzene, a molecule capable of absorbing sunlight — which is why it is commonly used as the basis for many dyes — and releasing the stored energy at a later stage in the form of heat. What makes azobenzene and its derivatives especially promising is not only their natural ability to absorb solar energy, but also their capacity to convert it into thermal energy and retain it for long periods before release, in some cases for several years. In simple terms, the underlying molecular mechanism is similar to that of an electric battery, which stores chemical energy and converts it into electrical energy when needed.

The GEM project applies artificial intelligence and computational chemistry tools at several stages. First, it creates a large database of molecules with chemical structures similar to azobenzene. It then evaluates the efficiency and performance of these molecules without relying on costly synthesis and laboratory testing. The potential outcome is highly innovative. The system can identify the most effective molecules for energy storage from among a vast number of candidates, while artificial intelligence can also generate entirely new molecules, not included in the original database, with potentially superior performance.

The GEM project is divided into three phases.

Phase 1 – First-Principles Predictor: Computational chemistry tools, specialised software and supercomputers are used to build a database containing thousands of azobenzene derivatives and their physical properties relevant to MOST applications.
Phase 2 – Artificial Intelligence Predictor: Artificial intelligence models trained on the database developed in Phase 1 identify the molecules with the strongest performance in storing and subsequently releasing thermal energy.
Phase 3 – Molecular Creator: Artificial intelligence uses the knowledge acquired during the previous phases to design new molecules not included in the original database, with the aim of achieving even better performance.

Benefits

The ability to store solar energy and release it in a controlled manner as heat could have a transformative impact on society, science and local communities. MOST materials could be used in several key applications:

the development of fully organic solar collectors based on MOST technology, capable of storing solar energy and supplying clean thermal energy on demand to both private and public buildings of different sizes;
the integration of MOST-based organic solar collectors with conventional solar collectors, creating systems capable of absorbing more energy from the same surface area;
the development of technologies that convert the thermal energy stored in MOST materials into electricity through thermoelectric chips;
the generation and management of thermal energy without combustion, at low production cost and without the use of heavy or rare metals.

The results achievable through GEM are one example of how an interdisciplinary approach combining chemistry, physics and artificial intelligence, together with close collaboration between research and industry, can turn innovation into practical solutions and support a more sustainable future.

IFAB’s Role

IFAB participated in the project as a funding organisation, selecting it as part of its investment programmes in research, innovation and technology transfer. IFAB’s contribution consisted of recognising the project’s scientific and practical value and providing financial support, thereby enabling the technical partners to carry out the planned research activities. This involvement further confirms IFAB’s mission as an accelerator of high-impact initiatives for the local area and the wider production ecosystem.