Scope of EleTher 3


Experience from the previous editions has shown that the most efficient way to raise challenges that need to be resolved is by collaborating with industrial vendors of thermodynamic simulation tools and working on specific case studies that represent true industrial questions.

Following case studies are considered at this point (the final decision will be taken in agreement with all participating partners):

  1. Hydrometallurgy: explore solid-liquid and liquid-liquid equilibria and the fate of the metal ion in the presence of acid-base and redox reactions (high salt concentrations and possibly mixed solvents)
  2. Corrosion in CO2 transport applications : how does the condensation of strong acids in the presence of solid Fe  impact the speciation?
  3. Chemical processing: how should enthalpic properties (including heat capacity) be handled in the presence of reactive systems?
  4. Hydrogen production by electrolysis : what can be said of gas solubilities in mixed solvent electrolyte solutions
 
Three dimensions are open for further exploration:
  1. Systems
    The systems selected earlier have not yet been fully explored, but new systems could be investigated as some including redox reactions or use of an aprotic cosolvent.
  2. Properties
    Solid precipitation, pH, redox potential or enthalpic properties have not been looked at, in addition to Gibbs energy of transfer, speciation or pH.
  3. Models
    The explicit request of our partners is to use models that are available in commercial simulation tools. If we can expand the number of participating vendors, the benchmarking will become still more interesting.

Expected Deliverables

Meetings

The JIP aims at creating a community, meaning that regular meetings are essential to share the questions and the progress. Most meetings (3/year) are virtual, and whenever possible, presential meetings will be organized, preferably close to major thermodynamic conferences.
 
Reports and publications
All results will be shared in report format. At least one for every system investigated (three systems). Tutorials and access to pedagogical resources will also be offered. After agreeing with the partners, the final results may be published.
 
Software
The IFPEN computation codes will be shared “as is” with the partners as an executable file for internal use.
 
Communication
In order to promote the JIP and make visible the participating companies, the JIP will participate to major thermodynamic conferences by submitting an abstract. A yearly webinar will be organized, the recording of which is made available through social media.
 
Consulting
Each partner can submit a private question to our expert team with a maximum workload of two days per year.
 
Budget
The program is designed for four years and seven partners with an input of 10 k€/year/partner.
The software vendors contribute through their work in documenting their approach and benchmarking on commonly agreed data.

Legal issues and confidentiality

The accession of partners to the Joint Industrial Project will be formalized by the signature of a Joint Industrial Project Agreement with IFPEN fixing the terms and conditions.
Validity of the proposal

The present proposal shall be valid until June 30st, 2026.

 

Become a member : contact us
Become a member : contact us

The research group at IFPEN

IFP Energies nouvelles (IFPEN) is a major research and training player in the fields of energy, transport and the environment. From scientific concepts within the framework of fundamental research, through to technological solutions in the context of applied research, innovation is central to its activities, hinged around four strategic directions: climate, environment and circular economy - renewable energies - sustainable mobility - responsible oil and gas.

As part of the public-interest mission with which it has been tasked by the public authorities, IFPEN focuses its efforts on bringing solutions to the challenges facing society and industry in terms of energy and the climate, to support the ecological transition. An integral part of IFPEN, IFP School, its graduate engineering school, prepares future generations to take up these challenges.

Because of its industrial applications, the Thermodynamics group within IFPEN is highly motivated to develop approaches that can be readily implemented in industrial environment. Using either laboratory or molecular simulation data, the fluid behavior is analyzed in depth before proposing a macroscopic model (typically an equation of state) that can be implemented in industrial applications or allow screening of fluids. The Carnot software6 has been implemented to that end: it is an in-house thermodynamic library that is now also used in several industrial applications. 
Jean-Charles de Hemptinne will be the principal investigator for the proposed JIP. He was leading the first and second EleTher JIP, and has held a research chair at IFP-School on the topic of “Electrolyte thermodynamics modeling for the circular economy”. He is former chair of the EFCE Working Party for Thermodynamics and Transport Properties and is co-author of several papers that came out of the Working Party or related. He has a global publication record of more than 110 peer-reviewed papers, with a WOS h-index of 33. Regarding the topic of electrolyte thermodynamics, the most important papers are related to the use of electrolyte equations of state (eCPA and e-PPC-SAFT) and several are related to a collaboration with DTU on the ERC project named ElectroThermo.
Saheb Maghsoodloo received his PhD in chemical engineering from the Ecole Nationale Supérieure des Mines de Saint-Etienne in December 2018. Since February 2019, he has been working at IFP Energies nouvelles, where his research includes a strong focus on thermodynamic modeling of electrolyte solutions in industrial processes. He is also involved in projects on hydrogen technologies, carbon capture and storage (CCS), and biomass conversion. He develops advanced phase-behavior models, PVT tools, and thermodynamic libraries that enhance process simulation, energy efficiency, and decarbonization efforts.
Tri Dat Ngo holds his PhD from the University of Paris-Saclay in 2016 and has been working at IFPEN since 2019. His research focuses on phase equilibria and physicochemical properties, particularly in aqueous and mixed-solvent electrolyte solutions, as well as hydrometallurgy applications. He has co-authored several papers in these areas. He is managing a project dedicated to the development and promotion of Carbone, a PVT software for reservoir fluid modeling.