Modelling using molecular dynamics and optimization of
proton conductivity in (Polymerized) Ionic liquids for
proton exchange membrane fuel cells

Chatzopoulos, Matthaios N.; Χατζόπουλος, Ματθαίος Ν.

dc.contributor.author	Chatzopoulos, Matthaios N.	en
dc.contributor.author	Χατζόπουλος, Ματθαίος Ν.	el
dc.date.accessioned	2022-06-24T10:38:46Z
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/55335
dc.identifier.uri	http://dx.doi.org/10.26240/heal.ntua.23033
dc.rights	Αναφορά Δημιουργού-Μη Εμπορική Χρήση-Όχι Παράγωγα Έργα 3.0 Ελλάδα	*
dc.rights	Αναφορά Δημιουργού-Μη Εμπορική Χρήση-Όχι Παράγωγα Έργα 3.0 Ελλάδα	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/3.0/gr/	*
dc.subject	Molecules	en
dc.subject	Computing	en
dc.subject	Chemistry	en
dc.subject	Optimization	en
dc.subject	Numerics	en
dc.subject	Μόρια	el
dc.subject	Υπολογιστική προσομοίωση	el
dc.subject	Βελτιστοποίηση	el
dc.subject	Αριθμητικές μέθοδοι	el
dc.subject	Χημεία	el
dc.title	Modelling using molecular dynamics and optimization of proton conductivity in (Polymerized) Ionic liquids for proton exchange membrane fuel cells	en
dc.title	Μοντελοποίηση με χρήση μοριακής δυναμικής και βελτιστοποίηση της πρωτονιακής αγωγιμότητας σε (Πολυμερισμένα) ιονικά υγρά για κυψέλες καυσίμου μεμβράνης ανταλλαγής πρωτονίων	el
heal.type	bachelorThesis
heal.classification	Optimization	en
heal.classification	Simulation techniques	en
heal.classification	Molecular dynamics	en
heal.dateAvailable	2023-06-23T21:00:00Z
heal.language	en
heal.access	embargo
heal.recordProvider	ntua	el
heal.publicationDate	2022-02-23
heal.abstract	Working towards carbon neutrality, the automotive industry have been focused on the development of highly efficient proton exchange membrane fuel cells (PEM- FCs). One of the most important components of a PEMFC is the proton exchange membrane (PEM) itself, which is typically made from nafion T M . Regardless of the membrane material used, it is desirable for the fuel cell to operate at temperatures even above 120 ◦ C, because the system becomes more efficient at higher tempera- tures. However, this cannot be achieved when nafion T M is used as the PEM material, because it requires high relative humidity and, thus, temperatures below 100 ◦ C to operate properly. The replacement of nafion T M membranes by a new class of PEMs produced through polymerization of the anion or the cation of an ionic liquid (IL) could be the rem- edy to the previous problem. ILs are organic salts of which the melting point is lower than 100 ◦ C. However, though current membranes of this type are able to operate efficiently at very high temperatures, they unfortunately have about two orders of magnitude lower proton conductivity than nafion T M membranes. For this reason, membranes that have been produced by polymerizing ILs are yet unable to replace nafion T M PEMs. Therefore, they firstly need to be optimized by using the conductivity as objective function. In this Diploma Thesis, alternative pairs of cations and anions (ILs) with higher proton conductivity are searched by using an evolutionary algorithm, for solving the previous problem. Throughout this process, it is assumed that the conductivity of an IL is proportional to the conductivity of the respective polymerized IL mem- brane. This realistic assumption is made to avoid the prohibitive computational cost of simulating membranes. The calculation of conductivity is done through a Molecular Dynamics (MD) software. All the simulations were performed by the open source software GROMACS. The previous software is further supported by codes and linking scripts which are responsible for evaluating each IL and for the creation of the topology and geometry for each ion based on the optimization pa- rameters. The optimization parameters for an ion consist of the type of different chemical elements which are used (e.g. C, N, S, O), the type and position of single, double, triple bonds, branches and the position from which a proton is removed or added for the final chemical substance to be an ion and not a neutral molecule. The previous process is applied by using both computationally expensive all atom models (AA) and approximate, but inexpensive, coarse-grained (CG) models. These models are developed and their results are validated by comparing with available experimental data, before they are used in the optimization process. The optimiza- tion was performed by using the evolutionary algorithm based software EASY of the PCOpt/NTUA.	en
heal.sponsor	Major part of this diploma thesis was carried out at the research premises of Toyota Motor Europe in Brussels, Belgium, during a six month long internship there.	el
heal.advisorName	Γιαννάκογλου, Κυριάκος Χ.	el
heal.advisorName	Giannakoglou, Kyriakos C.	en
heal.committeeMemberName	Αρετάκης, Νικόλαος	el
heal.committeeMemberName	Μαθιουδάκης, Κωνσταντίνος	el
heal.academicPublisher	Εθνικό Μετσόβιο Πολυτεχνείο. Σχολή Μηχανολόγων Μηχανικών. Τομέας Ρευστών. Εργαστήριο Θερμικών Στροβιλομηχανών	el
heal.academicPublisherID	ntua
heal.numberOfPages	122 σ.	el
heal.fullTextAvailability	false