COMPUTATIONAL MODELLING OF RADIOACTIVE IONS IN SOLUTION AND IN CONFINED MEDIA

Operation co-funded by EU cohesion policy (European Regional Development Fund (ERDF)) under the programme Multi-regional Spain - ERDF (2014ES16RFOP002), managing authority: Subdirección General de Gestión del FEDER, de la Dirección General de Fondos Europeos del Ministerio de Hacienda.. The source names no beneficiary for this operation. Location: Seville Province (NUTS ES618); Spain. Budget: total eligible expenditure EUR 40,656; EU co-financing EUR 32,524.8 (co-financing rate 80%), as stated by the source. Runs 2019-01-01 to 2022-12-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): THE GLOBAL AIM OF THIS PROJECT IS TO PROVIDE AN ACCURATE MICROSCOPIC DESCRIPTION OF METAL IONS IN SOLUTION AND CONFINED MEDIA BY USING QUANTUM AND STATISTICAL METHODS. IT IS EXPECTED THAT THE DEVELOPED METHODOLOGY WILL BE USEFUL IN MODELING RADIOACTIVE IONS IN NATURAL WATERS, ADSORBED ON SEABED OR CONFINED IN LAYERED SILICATES. AN IMPORTANT EXPERIMENTAL REFERENCE TO ASSESS THE APPROPRIATE MODELLING WILL BE THE X-RAY ABSORPTION SPECTROSCOPY. EXPERIMENTAL EXAFS AND XANES SPECTRA WILL BE KEY INFORMATION TO VALIDATE THE THEORETICAL STRUCTURAL DATA. THE PREVIOUS WORK IN THIS FIELD, CARRIED OUT BY OUR GROUP AND OTHER GROUPS, AS SUMMARIZED IN THE INTRODUCTION, HAS SHOWN THE HIGH SENSITIVITY OF XAS SPECTROSCOPY TO DETERMINE THE STRUCTURE IN DISORDERED MATERIALS. THIS ALLOWS US TO GET A REFINED TOOL TO ASSESS THE QUALITY OF THE ATOMISTIC INFORMATION BASED ON FIRST-PRINCIPLES INTERACTION POTENTIALS. THE MUTUAL THEORETICAL-EXPERIMENTAL BENEFITS FROM THE XAS-COMPUTER SIMULATION SYNERGY IS ALSO A GENERAL TARGET PURPOSE. THE THREE MAIN AXES OF THE PROJECT CAN BE SUMMARIZED IN THE FOLLOWING GENERAL ITEMS: 1. DEVELOPMENT OF NEW INTERMOLECULAR POTENTIALS BASED ON QUANTUM-MECHANICAL COMPUTATIONS TO BE USED IN CLASSICAL COMPUTER SIMULATIONS. THE INTERACTION POTENTIALS BASED ON THE HYDRATED ION MODEL WILL DESCRIBE ACTINYL-WATER INTERACTIONS. IN ADDITION THE ION-WATER AND THE ION-ION INTERACTIONS NEEDED TO SIMULATE SUPPORTING ELECTROLYTES IN SEA WATER AND FRESH WATER WILL BE BUILT. INTERACTION POTENTIALS FOR OTHER NON-ACTINOID RADIOACTIVE IONS PRESENT IN CONTAMINATED SEA WATER, SUCH AS CS+, CO2+, I-, OR SCARCELY INVESTIGATED SUCH AS RA2+ WILL ALSO BUILT. INTERACTION POTENTIALS BASED ON THE HI MODEL TO DESCRIBE THE INTERACTION OF ACTINOIDS AND ACTINYLS WITH SILICATES SURFACES AND LAYERED CLAYS WILL BE BUILT. 2. STUDY OF ENERGETIC, STRUCTURAL, DYNAMIC AND SPECTROSCOPICAL PROPERTIES OF AQUEOUS SOLUTIONS CONTAINING METAL IONS IN DILUTE SOLUTIONS AND IN THE PRESENCE OF SUPPORTING [shortened; the full text is on the Kohesio page]

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project focuses on providing a microscopic description of metal ions in solution and confined media using quantum and statistical methods. It is co-funded by the EU with a budget of EUR 40,656, running from January 1, 2019, to December 31, 2022, in Seville Province, Spain. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.