Studi avanzati per superare i limiti attuali nella separazione della CO2: dalle simulazioni molecolari alla preparazione e caratterizzazione sperimentale di membrane innovative con liquidi ionici.

Responsabili di progetto

Elena Tocci, Sang Yong Nam

Accordo

COREA DEL SUD - NRF - National Research Foundation of Korea

Bando

CNR-NRF 2016-2017

Dipartimento

Scienze chimiche e tecnologie dei materiali

Area tematica

Scienze chimiche e tecnologie dei materiali

Stato del progetto

Nuovo

Proposta di ricerca

CONTEXT: The modern society is dealing with very important challenges owing to the increasing world population and industrial activities. Two of these challenges are related to the themes ENERGY and ENVIRONMENT, which both play a fundamental role in building a sustainable future. The use of fossil fuels as energy sources should be reduced to limit the increasing production of greenhouse gases like CO2. However, this is one of the most challenging environmental issues related to global climate change. New and more efficient approaches to reduce the emission of CO2 are needed and membrane technology for CO2 sequestration holds significant promise to achieve this goal [1]. Polymeric membranes have been largely used for this separation. However, there is a key technical challenge to be met: That of achieving higher permeability and higher selectivity [2]. Rubbers containing poly-(ethyleneglicole) (PEG) have emerged as the most promising membrane materials. Polymers containing PEG blocks have strong CO2-philicity and interesting CO2/light gas separation properties. PEG-based polymers have been studied extensively in the past decade for membrane-based gas uses [3] also at molecular level [4]. A successful strategy for improving CO2 permeability is the addition of ionic liquids (ILs). How modifications in the structure at fully atomistic level affect the resulting transport properties of the new polymeric materials capable of separating CO2 from mainly from N2 and CH4 (by flue gas or biogas streams) is the subject of this Project. It will be organised in: Modelling studies, that will validate structure - permeation properties; Development of new materials; Transport characterization and testing. MODELLING: The team of ITM has a long experience in this field and will perform relevant modelling studies of these novel membrane materials, for opening the road towards predictive studies. Modelling activities have proven to be a very powerful tool to investigate the structure and dynamics of membrane materials and of transport processes, due to the availability of increasingly powerful computer systems and software. Based on a given chemical architecture, a novel synthetic polymer can theoretically be developed and scrutinized for its utility as a separation medium. This concept offers enormous potential for development in the material sciences. ITM team will construct atomistic models of the polymers, and determine the morphology and the transport properties of CO2 and N2/CH4 via molecular dynamics (MD) and Monte Carlo (MC) simulations. The predicted values for solubility and diffusivity will be compared with experimental values gathered from experimental analysis. DEVELOPMENT OF NEW MATERIALS: The Korean Unit carries out relevant studies on this specific topic. They have already synthesized and prepared Polyethylene glycol (PEG)-based membranes, which emerged in CO2 separation in the last decade [5,6]. They have led to improvements in gas separation membranes by combining the advantages of high selectivity and permeability exhibited by each polymeric components. In the project, they will develop novel polymers grafted with PEG adding ionic liquids (ILs) moieties. ILs will be used owing to their unique combination of properties and because be used to tailor the permeability and selectivity of polymer membranes over a wide range. TRANSPORT CHARACTERIZATION AND TESTING: ITM Unit will make permeation testing with pure gas and gaseous mixtures of membrane materials with specific attention on the MD necessities. The permeating flux, permeance and selectivity of the membranes and membrane modules (produced by the Korean partner) with pure gas and gaseous mixtures will be measured as function of the operating variables (temperature, feed and permeate pressures, etc). SCIENTIFIC BACKGROUND: Both institutes are well known in their respective fields, guaranteeing high quality of the project and maximizing the probability of positive results and a successful outcome of the project. The ITM and the Korean Units have already established a solid cooperation in the field of membrane preparation, characterization and modelling, based on the expertise of (ITM) E. Tocci in the field of computer simulations of membranes and gas separation operations, G. BARBIERI in modeling and experimental investigation by utilizing of membranes, catalytic membranes and catalytic membrane reactors, and the expertise of (GNU) S.Y. Nam in Polymer material synthesis, preparation and characterization. S.Y. NAM visited ITM-CNR in 1998 - 1999 for researches on pervaporation of aqueous mixture through natural polymer and MAE supported his staying as a fellowship. E. TOCCI, G. BARBIERI spent some periods in partner laboratories in the framework of this cooperation. In 2014 Prof. NAM and Dr.TOCCI made a contract for researches related to "Molecular Dynamics (MD) simulation of Polymeric Ion Exchange Membranes" and as result a manuscript has been submitted to an ISI journal and two communication have been presented at Italian and International Conferences. In September 2015, Prof. NAM and Dr. TOCCI signed a Research Agreement for "Molecular Modelling in Membranes". E. Tocci and G. BARBIERI visited GNU University both in 2014 while S.Y.NAM visited ITM-CNR in July 2015. Both Prof. NAM and Dr. TOCCI have been invited to organize a mini symposium on "Molecular dynamics for modelling and design of membrane operations" at the 2016 World Congress on Advances in Civil, Environmental, and Materials Research (ACEM16). The project aims at further development and efficient exchange of skills and expertise. References: 1 Drioli E. et al. Green Chem. 14 (2012) 1561-1572; 2 Robeson L.M. J. Mem. Sci. 320 (2008) 390-400; 3 Reijerkerk S.R. J. Mem. Sci. 378 (2011) 479-484; 4 De Lorenzo L., Tocci E. et al J. Mem. Sci. (412-422) (2012) 75-84; 5 Lee H.J. J. Mem. Sci. 485 (2015) 10-16; 6 Woo S.M. J. Nanosci. Nanotech. 14 (2014) 7804-7808

Obiettivi della ricerca

The main objective is the design and development of advanced and tailored membrane for CO2 separation.
This objective will be reached starting from molecular dynamics simulations, with a connected work on development of the novel polymeric membranes containing ionic liquid moieties and a following membrane characterization in terms of mass transport properties evaluation and their dependence on the operating conditions.
The combined theoretical and experimental results will be used to understand the structure - transport properties relations and will be for designing promising second generation membrane materials
The complementary activities and know-how of both research groups will allow the reaching of project objectives.
We expect finally an increase in the bilateral relationship between Korean and Italian partners, with the preparation of the common reports and publications, but mostly encouraging the researcher exchanges.

Ultimo aggiornamento: 15/07/2025