STRATEGIES FOR CAPTURING CO2 USING HYDRATES: THEORETICAL ANALYSIS BASED ON MOLECULAR SIMULATION AND QUANTUM METHODS AB INITIO (Q3151019): Difference between revisions

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(‎Changed label, description and/or aliases in en: translated_label)
(‎Removed claim: summary (P836): 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....)
Property / summary
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 VAN DER WAALS PLATTEEUW’S APPROXIMATION TO OBTAIN PHASE EQUILIBRIUM ESTIMATES. NEXT, MOLECULAR DYNAMICS CALCULATIONS WILL BE PERFORMED, IN ORDER TO EVALUATE THE DIFFERENT MOLECULAR MODELS PROPOSED FOR THE SPECIES INVOLVED, SEEKING A QUANTITATIVE DESCRIPTION OF PHASE EQUILIBRIUM, TERMOPHSICAS AND TRANSPORT PROPERTIES. FINALLY, QUANTIC AB INITIO CALCULATIONS WILL BE PERFORMED USING THE FUNCTIONAL DENSITY THEORY TO OBTAIN PRECISE INFORMATIONLN ON MICROSCOPIC DETAILS SUCH AS STRUCTURE, NATURE OF INTERMOLECULAR INTERACTIONS, DIFFUSION, AND RAMAN AND INFRARED SPECTRA. THE COMBINATION OF THESE TECHNIQUES PROVIDES, AS HAS BEEN SHOWN IN OUR PRELIMINARY STUDIES FOR SIMPLE HYDRATES, AN IMPROVED UNDERSTANDING OF THE PHYSICS OF THESE SYSTEMS, WHICH IS OFTEN NOT ACCESSIBLE EXPERIMENTALLY DUE TO THE SCALES OF DISTANCE AND TIME INVOLVED. COMPARING THE ESTIMATED PROPERTIES WITH THE LIMITED EXPERIMENTAL INFORMATION AVAILABLE WILL HELP TO REFINE THE THEORIES AND MODELS CITED, SEEKING QUANTITATIVE EFFICIENCY IN THE SYSTEMS INVOLVED IN CO2 CAPTURE AND STORAGE PROCESSES. (English)
 
Property / summary: 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 VAN DER WAALS PLATTEEUW’S APPROXIMATION TO OBTAIN PHASE EQUILIBRIUM ESTIMATES. NEXT, MOLECULAR DYNAMICS CALCULATIONS WILL BE PERFORMED, IN ORDER TO EVALUATE THE DIFFERENT MOLECULAR MODELS PROPOSED FOR THE SPECIES INVOLVED, SEEKING A QUANTITATIVE DESCRIPTION OF PHASE EQUILIBRIUM, TERMOPHSICAS AND TRANSPORT PROPERTIES. FINALLY, QUANTIC AB INITIO CALCULATIONS WILL BE PERFORMED USING THE FUNCTIONAL DENSITY THEORY TO OBTAIN PRECISE INFORMATIONLN ON MICROSCOPIC DETAILS SUCH AS STRUCTURE, NATURE OF INTERMOLECULAR INTERACTIONS, DIFFUSION, AND RAMAN AND INFRARED SPECTRA. THE COMBINATION OF THESE TECHNIQUES PROVIDES, AS HAS BEEN SHOWN IN OUR PRELIMINARY STUDIES FOR SIMPLE HYDRATES, AN IMPROVED UNDERSTANDING OF THE PHYSICS OF THESE SYSTEMS, WHICH IS OFTEN NOT ACCESSIBLE EXPERIMENTALLY DUE TO THE SCALES OF DISTANCE AND TIME INVOLVED. COMPARING THE ESTIMATED PROPERTIES WITH THE LIMITED EXPERIMENTAL INFORMATION AVAILABLE WILL HELP TO REFINE THE THEORIES AND MODELS CITED, SEEKING QUANTITATIVE EFFICIENCY IN THE SYSTEMS INVOLVED IN CO2 CAPTURE AND STORAGE PROCESSES. (English) / rank
Normal rank
 
Property / summary: 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 VAN DER WAALS PLATTEEUW’S APPROXIMATION TO OBTAIN PHASE EQUILIBRIUM ESTIMATES. NEXT, MOLECULAR DYNAMICS CALCULATIONS WILL BE PERFORMED, IN ORDER TO EVALUATE THE DIFFERENT MOLECULAR MODELS PROPOSED FOR THE SPECIES INVOLVED, SEEKING A QUANTITATIVE DESCRIPTION OF PHASE EQUILIBRIUM, TERMOPHSICAS AND TRANSPORT PROPERTIES. FINALLY, QUANTIC AB INITIO CALCULATIONS WILL BE PERFORMED USING THE FUNCTIONAL DENSITY THEORY TO OBTAIN PRECISE INFORMATIONLN ON MICROSCOPIC DETAILS SUCH AS STRUCTURE, NATURE OF INTERMOLECULAR INTERACTIONS, DIFFUSION, AND RAMAN AND INFRARED SPECTRA. THE COMBINATION OF THESE TECHNIQUES PROVIDES, AS HAS BEEN SHOWN IN OUR PRELIMINARY STUDIES FOR SIMPLE HYDRATES, AN IMPROVED UNDERSTANDING OF THE PHYSICS OF THESE SYSTEMS, WHICH IS OFTEN NOT ACCESSIBLE EXPERIMENTALLY DUE TO THE SCALES OF DISTANCE AND TIME INVOLVED. COMPARING THE ESTIMATED PROPERTIES WITH THE LIMITED EXPERIMENTAL INFORMATION AVAILABLE WILL HELP TO REFINE THE THEORIES AND MODELS CITED, SEEKING QUANTITATIVE EFFICIENCY IN THE SYSTEMS INVOLVED IN CO2 CAPTURE AND STORAGE PROCESSES. (English) / qualifier
point in time: 12 October 2021
Timestamp+2021-10-12T00:00:00Z
Timezone+00:00
CalendarGregorian
Precision1 day
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Revision as of 15:40, 12 October 2021

Project Q3151019 in Spain
Language Label Description Also known as
English
STRATEGIES FOR CAPTURING CO2 USING HYDRATES: THEORETICAL ANALYSIS BASED ON MOLECULAR SIMULATION AND QUANTUM METHODS AB INITIO
Project Q3151019 in Spain

    Statements

    country
    Spain
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    EU contribution
    45,496.0 Euro
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    budget
    56,870.0 Euro
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    co-financing rate
    80.0 percent
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    start time
    1 January 2016
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    end time
    31 December 2019
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    beneficiary name (string)
    UNIVERSIDAD DE VIGO
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    coordinate location

    42°14'15.58"N, 8°43'28.99"W
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    postal code
    36057
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    summary
    LOS HIDRATOS Y CLATRATOS DE GAS REPRESENTAN UN AMBITO DE INVESTIGACION MUY ACTIVO EN LA ACTUALIDAD POR NUMEROSAS RAZONES. LA MAS EVIDENTE ES LA INGENTE CANTIDAD DE GAS NATURAL QUE SE HA DESCUBIERTO ATRAPADO EN DEPOSITOS DE HIDRATOS EN LOS FONDOS OCEANICOS Y EL PERMAFROST, SIGNIFICANDO UNA FUENTE ENERGETICA CUYA EXPLOTACION ES UN OBJETIVO ESTRATEGICO TODAVIA NO DESARROLLADO. SIN EMBRAGO, LOS HIDRATOS ESTAN INVOLUCRADOS EN MUCHAS OTRAS APLICACIONES, Y UNA DE LAS MAS IMPORTANTES ES SU EMPLEO EN LA CAPTURA Y ALMACENAMIENTO DE CO2. ES BIEN CONOCIDO QUE LA SELECTIVIDAD DE LOS HIDRATOS ES DIFERENTE PARA DIFERENTES GASES, Y ESTUDIOS EXPERIMENTALES HAN MOSTRADO QUE EL USO DE ADITIVOS O ALGUNOS CLATRATOS ORGANICOS PUEDEN SER UTILES PARA LA SEPARACION DEL CO2 DE GASES EFLUENTES INDUSTRIALES, POR EJEMPLO. OTROS TRABAJOS HAN APUNTADO LA POSIBILIDAD DE REEMPLAZAR CH4 POR CO2 EN LOS DEPOSITOS NATURALES DE HIDRATOS, OBTENIENDO UN DOBLE BENEFICIO CON UN BALANCE MEDIOAMBIOENTAL OPTIMO. SIN EMBARGO, EL DESARROLLO DE ESTOS PROCESOS NECESITA DE UN CONOCIMIENTO PROFUNDO DE LOS HIDRATOS, INCLUYENDO EQUILIBRIO DE FASES, PROPIEDADES TERMOFISICAS Y DE TRANSPORTE, Y DINAMICA DE NUCLEACION Y DISOCIACION. EN LA ACTUALIDAD, LAS TEORIAS MOLECULARES EXISTENTES SOLO CONSIGUEN DESCRIBIR LOS HIDRATOS MAS SIMPLES, SIENDO PRECISAS APORTACIONES PARA COMPRENDER EN DETALLE SU COMPORTAMIENTO FISICO-QUIMICO. ESTE PROYECTO PROPONE, EN ESTA LINEA, UN ESTUDIO TEORICO DETALLADO SOBRE HIDRATOS, ENFOCANDOSE EN LOS SISTEMAS CON APLICACION POTENCIAL A CAPTURA Y ALMACENAMIENTO DE CO2. ESTO INCLUYE: I) HIDRATOS MIXTOS DE CH4 Y CO2, UN SISTEMA MUY POCO ESTUDIADO HASTA LA FECHA, II) EFECTO DE ADITIVOS TERMODINAMICOS DE LA FAMILIA DE LOS ETERES CICLICOS, III) CLATRATOS ORGANICOS DE OTRAS MOLECULAS COMO LA HIDROQUINONA, CON GRAN SELECTIVIDAD SOBRE EL CO2. LA ESTRATEGIA PROPUESTA COMBINA TRES APROXIMACIONES TEORICAS, QUE REPRESENTAN NIVELES DE CALCULO DIFERENTES DESDE TERMODINAMICA MACROSCOPICA A CALCULOS CUANTICOS ATOMICOS, Y CONSTITUYEN LAS HERRAMIENTAS EXISTENTES MAS AVANZADAS APLICADAS AL AMBITO DE LOS HIDRATOS. EL PRIMER PASO SON LAS ECUACIONES DE ESTADO MOLECULARES, USANDO EL MODELO SAFT COMO REFERENCIA, COMBINADO CON LA APROXIMACION DE VAN DER WAALS PLATTEEUW PARA OBTENER ESTIMACIONES DE EQUILIBRIO DE FASES. A CONTINUACION, SE REALIZARAN CALCULOS DE DINAMICA MOLECULAR, CON EL OBJETO DE EVALUAR LOS DIFERENTES MODELOS MOLECULARES PROPUESTOS PARA LAS ESPECIES INVOLUCRADAS, BUSCANDO UNA DESCRIPCION CUANTITATIVA DE EQUILIBRIO DE FASES, PROPIEDADES TERMOFISICAS Y DE TRANSPORTE. FINALMENTE, SE REALIZARAN CALCULOS CUANTICOS AB INITIO USANDO LA TEORIA FUNCIONAL DE LA DENSIDAD PARA OBTENER INFORMACIONLN PRECISA SOBRE DETALLES MICROSCOPICOS COMO ESTRUCTURA, NATURALEZA DE LAS INTERACCIONES INTERMOLECULARES, DIFUSION, Y ESPECTROS RAMAN E INFRARROJO. LA COMBINACION DE ESTAS TECNICAS PROPORCIONA, COMO SE HA MOSTRADO EN NUESTROS ESTUDIOS PRELIMINARES PARA HIDRATOS SENCILLOS, UNA COMPRENSION MEJORADA DE LA FISICA DE ESTOS SISTEMAS, LO QUE A MENUDO NO ES ACCESIBLE EXPERIMENTALMENTE DEBIDO A LAS ESCALAS DE DISTANCIA Y TIEMPO INVOLUCRADAS. LA COMPARACION DE LAS PROPIEDADES ESTIMADAS CON LA ESCASA INFORMACION EXPERIMENTAL EXISTENTE AYUDARA A REFINAR LAS TEORIAS Y MODELOS CITADOS, BUSCANDO EFICIENCIA CUANTITATIVA EN LOS SISTEMAS INVOLUCRADOS EN LOS PROCESOS DE CAPTURA Y ALMACENAMIENTO DE CO2. (Spanish)
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    location (string)
    Vigo
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    Identifiers

    Spanish Kohesio ID
    FIS2015-68910-P
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