The ILIMITED project showcased cutting-edge research at the International Conference on Chemical Thermodynamics (ICCT 2025) in Porto, Portugal (20–24 July). Dr Murillo L. Alcantara, Universidade de Aveiro (UAv) gave an oral presentation on the topic “Screening of high temperature solvents for methanol separation”, describing, how combining advanced computational methods and artificial intelligence (AI) can fundamentally reshape the discovery of green solvent
(left) Dr Murilo L. Alcantara delivers an oral presentation on the topic “Screening of high temperature solvents for methanol separation & (right) UAv ILIMITED project team at ICCT 2025, Porto, Portugal, 20-24/7/2025s.
Addressing the methanol conversion challenge
The conventional synthesis of methanol from CO₂ + H₂ is limited by thermodynamic equilibrium (~18% conversion per pass at 200 °C).
ILIMITED’s approach is to overcome this limitation by selectively removing methanol in situ using specially designed, high-temperature ionic liquids (IL). The key question is how to identify the best IL among nearly 20 million possible candidates?
To address this challenge the ILIMITED project found a solution via a dual approach:
- COSMO-RS was used to accurately compute key properties, such as methanol and water activity coefficients;
- AI (specifically, the ILBERT model) was leveraged to predict crucial practical parameters, including the melting point, thermal degradation temperature, and viscosity.
A multi-metric ranking shortlisted the most promising ILs based on five performance metrics and three practical constraints.
Key results and Future Impact
This multi-metric ranking yielded results narrowed the scope of experimental work required:
- Massive Reduction: The initial pool of 19.5 million ILs was narrowed down to just the top 40 candidates (a reduction to 0.0002%).
- Targeted Properties: The top candidates identified demonstrate high thermal stability (above 500 K), suitable viscosity, and enhanced methanol affinity.
- Design Insights: The screening provided valuable insights into the trade-offs between thermal stability and high sorption capacity for methanol and water.
This case study from the ILIMITED project demonstrates how COSMO + AI can accelerate the discovery of green solvents and transform the future of CO₂ conversion and sustainable chemistry.
The IUPAC International Conferences on Chemical Thermodynamics (ICCT) are a well-established international conference series focusing on chemical thermodynamics, including fundamentals, modulation, and applications. The event was highly successful, with Prof. João Coutinho (UAv) playing a leading role as Co-Chair of the Local Organising Committee for ICCT 2025.
