STRATEGIES FOR CAPTURING CO2 USING HYDRATES: THEORETICAL ANALYSIS BASED ON MOLECULAR SIMULATION AND QUANTUM METHODS AB INITIO

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: Pontevedra Province (NUTS ES114); Spain. Budget: total eligible expenditure EUR 56,870; EU co-financing EUR 45,496 (co-financing rate 80%), as stated by the source. Runs 2016-01-01 to 2019-12-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its title uses a quantum word. Summary from Kohesio (English machine translation by the source): HYDRATES AND GAS CLATRATES REPRESENT A VERY ACTIVE RESEARCH AREA TODAY FOR MANY REASONS. THE MOST OBVIOUS IS THE HUGE AMOUNT OF NATURAL GAS THAT HAS BEEN DISCOVERED TRAPPED IN HYDRATE DEPOSITS IN THE OCEANIC BOTTOMS AND PERMAFROST, MEANING AN ENERGETIC SOURCE WHOSE EXPLOITATION IS AN UNDEVELOPED STRATEGIC OBJECTIVE. HOWEVER, HYDRATES ARE INVOLVED IN MANY OTHER APPLICATIONS, AND ONE OF THE MOST IMPORTANT IS THEIR USE IN CO2 CAPTURE AND STORAGE. IT IS WELL KNOWN THAT THE SELECTIVITY OF HYDRATES IS DIFFERENT FOR DIFFERENT GASES, AND EXPERIMENTAL STUDIES HAVE SHOWN THAT THE USE OF ADDITIVES OR SOME ORGANIC CLATRATES CAN BE USEFUL FOR THE SEPARATION OF CO2 FROM INDUSTRIAL EFFLUENT GASES, FOR EXAMPLE. OTHER WORKS HAVE POINTED TO THE POSSIBILITY OF REPLACING CH4 WITH CO2 IN NATURAL HYDRATE DEPOSITS, OBTAINING A DOUBLE BENEFIT WITH AN OPTIMAL ENVIRONMENTAL BALANCE. HOWEVER, THE DEVELOPMENT OF THESE PROCESSES REQUIRES A THOROUGH KNOWLEDGE OF HYDRATES, INCLUDING PHASE BALANCE, TERMOPHSICAS AND TRANSPORT PROPERTIES, AND NUCLEATION AND DISSOCIATION DYNAMICS. CURRENTLY, THE EXISTING MOLECULAR THEORIES ONLY MANAGE TO DESCRIBE THE SIMPLEST HYDRATES, BEING NECESSARY CONTRIBUTIONS TO UNDERSTAND IN DETAIL THEIR PHYSICAL-CHEMICAL BEHAVIOR. THIS PROJECT PROPOSES, IN THIS LINE, A DETAILED THEORETICAL STUDY ON HYDRATES, FOCUSING ON SYSTEMS WITH POTENTIAL APPLICATION TO CO2 CAPTURE AND STORAGE. THIS INCLUDES: I) MIXED HYDRATES OF CH4 AND CO2, A SYSTEM VERY LITTLE STUDIED TO DATE, II) EFFECT OF ADDITIVES TERMODINAMICOS OF THE FAMILY OF CYCLIC ETHERS, III) ORGANIC CLATRATES OF OTHER MOLECULES SUCH AS HYDROQUINONE, WITH GREAT SELECTIVITY ON CO2. THE PROPOSED STRATEGY COMBINES THREE THEORETICAL APPROACHES, REPRESENTING DIFFERENT LEVELS OF CALCULATION FROM MACROSCOPICA THERMODYNAMICS TO ATOMIC QUANTUM CALCULATIONS, AND CONSTITUTE THE MOST ADVANCED EXISTING TOOLS APPLIED TO THE FIELD OF HYDRATES. THE FIRST STEP IS MOLECULAR STATE EQUATIONS, USING THE SAFT MODEL AS A REFERENCE, COMBINED WITH [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 CO2 capture using hydrates, co-funded by the EU with a budget of EUR 56,870, running from January 1, 2016, to December 31, 2019, in Pontevedra Province, Spain. It highlights the potential of hydrates in energy and environmental applications. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.