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Advanced atomistic simulations for carbon capture and sequestration

Titel Englisch Advanced atomistic simulations for carbon capture and sequestration
Gesuchsteller/in Andreoni Wanda
Nummer 132081
Förderungsinstrument Projektförderung (Abt. I-III)
Forschungseinrichtung Centre européen de calcul atomique et moléculaire EPFL - SB - CECAM
Hochschule EPF Lausanne - EPFL
Hauptdisziplin Physik der kondensierten Materie
Beginn/Ende 01.05.2011 - 30.04.2013
Bewilligter Betrag 294'510.00
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Alle Disziplinen (2)

Disziplin
Physik der kondensierten Materie
Physikalische Chemie

Keywords (11)

CO2 capture and sequestration; CO2 amine absorption; Molecular dynamics simulations; Metadynamics; Free-energy calculations; Precipitation dynamics; carbon dioxide; carbon capture; carbon sequestration; molecular dynamics; precipitation

Lay Summary (Englisch)

Lead
Lay summary
The disastrous impact of anthropogenic carbon dioxide (CO2) emissions on the environment is very well known. The technologies currently used to capture, store and reuse it involve high costs and energy penalty. To reduce them, several routes are currently considered both to improve on available systems and processes, and to explore new concepts. Enhancing chemical adsorption, using gas separation membranes, accelerating mineralization, exploiting non-photosynthetic microbiological processes for CO2 conversion are among the pathways under consideration worldwide. There is a general need, however, for quantitative characterization of the chemical reactions in all these processes and for a fundamental understanding of the mechanisms involved. Molecular simulations have the potential to assist us in the selection and optimization of the best engineering solutions by providing new insights on the mechanism of relevant chemical processes and, at least in part, by delivering the quantitative information needed. In this project we intend to tackle the problem of accelerating reaction rates as emerging in the major technologies in use for carbon capture and sequestration (CCS). By providing unprecedented insight into the reaction steps leading to CO2 absorption and mineralization and the physico-chemical factors influencing the thermodynamics and kinetics of such processes, our work should help in the search (i) for new solvents and additives for wet CO2 capture by scrubbing; and (ii) for improved mineralization routes for permanent CO2 fixation as carbonate. The novelty of our approach - which represents a unique challenge - consists in investigating CCS systems in their complexity (e.g. explicitly including effects of solution acidity or ionic strength) and applying advanced methodologies for the study of the kinetics of complex chemical reactions like amine absorption and carbonate precipitation in aqueous solutions. Our calculations will include both classical and density-functional-theory (DFT)-based molecular dynamics, accelerated by efficient sampling techniques. The accuracy of the theoretical and computational schemes will be guaranteed by an intense preparation phase where DFT implementations will be tested, classical potentials constructed and metadynamics procedures tuned and compared. To ensure an impact of our work, we will pursue it in collaboration with experimental groups (especially with Prof. Mazzotti at ETHZ) and also benefit from the opportunities provided by CECAM to interact efficiently with the international community and promote discussion meetings and workshops on the themes of this Project, including industry representatives.
Direktlink auf Lay Summary Letzte Aktualisierung: 21.02.2013

Verantw. Gesuchsteller/in und weitere Gesuchstellende

Mitarbeitende

Publikationen

Publikation
Transient Polymorphism in NaCl
Giberti Federico (2013), Transient Polymorphism in NaCl, in J. Chem. Theory Comput., 9, 2526.
The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics:
Guido Ciro A (2012), The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics:, in J. Chem. Theory Comput., (9), 28.

Verbundene Projekte

Nummer Titel Start Förderungsinstrument
146408 Advanced atomistic simulations for carbon capture and sequestration 01.05.2013 Projektförderung (Abt. I-III)
146408 Advanced atomistic simulations for carbon capture and sequestration 01.05.2013 Projektförderung (Abt. I-III)

Abstract

The disastrous impact of anthropogenic carbon dioxide (CO2) emissions on the environment is very well known. The technologies currently used to capture, store and reuse it involve high costs and energy penalty. To reduce them, several routes are currently considered both to improve on available systems and processes, and to explore new concepts. Enhancing chemical adsorption, using gas separation membranes, accelerating mineralization, exploiting non-photosynthetic microbiological processes for CO2 conversion are among the pathways under consideration worldwide. There is a general need, however, for quantitative characterization of the chemical reactions in all these processes and for a fundamental understanding of the mechanisms involved. Computer molecular simulations have the potential to assist us in the selection and optimization of the best engineering solutions by providing new insights on the mechanism of relevant chemical processes and, at least in part, by delivering the quantitative information needed. In this project we intend to tackle the general problem of accelerating reaction rates as emerging in the major technologies in use for carbon capture and sequestration (CCS). By providing unprecedented insight into the reaction steps leading to CO2 absorption and mineralization and the physico-chemical factors influencing the thermodynamics and kinetics of such processes, our work should help in the search (i) for new solvents and additives for wet CO2 capture by scrubbing; and (ii) for improved mineralization routes for permanent CO2 fixation as carbonate. The novelty of our approach - which represents a unique challenge - consists in the investigation of CCS systems in their complexity (e.g. explicitly including effects of acidity or ionic strength of the solutions) and in the (consequent) application of advanced methodologies for the study of the kinetics of the complex chemical reactions like amine absorption and carbonate precipitation in aqueous solutions. Our calculations will include both classical molecular dynamics and density-functional-theory (DFT)-based simulations, accelerated by efficient sampling techniques. The accuracy of the theoretical and computational schemes will be guaranteed by an intense preparation phase where in particular the DFT implementations will be tested, classical potentials will be constructed and several metadynamics procedures will be tuned and compared. To ensure an impact of our work, we will pursue this research in collaboration with experimental groups (especially the one of Prof. Mazzotti at ETH-Zurich) and also benefit from the opportunities provided by CECAM to interact efficiently with the international community and promote discussion meetings and workshops on the themes of this Project, including industry representatives.
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