TY - CHAP
T1 - Multiscale Modeling Examples
T2 - New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteries
AU - Sengupta, Soumyadipta
AU - Lyulin, Alexey V.
AU - Kritikos, Georgios
AU - Karatasos, Konstantinos
AU - Venkatnathan, Arun
AU - Pant, Rakesh
AU - Komarov, Pavel V.
PY - 2020/12/17
Y1 - 2020/12/17
N2 - Renewable energy production from fuel cells and energy storage in flow batteries are becoming increasingly important in the modern energy transition. Both batteries use polyelectrolyte membranes (PEMs) to allow proton transport. In this chapter, both PEMs and PEMs-based nanocomposites have been discussed using various simulational approaches. A coarse-grained model of a Nafion film capped by the substrates with variable wettability has been used to simulate nanocomposites of PEMs by classical molecular-dynamics (MD) method. Classical MD modeling results have also been reviewed for a PEM-graphene oxide nanocomposite internal structure and dynamics. Ab-initio simulations have been implemented to describe the proton transfer pathways in anhydrous PEMs. Finally, the large-scale mesoscopic simulations have been introduced to shed light on the water domain features present in the hydrated PEMs. A brief description of polybenzimidazole membrane as electrolyte and Ionic Liquids as dopants for fuel cells is also presented.
AB - Renewable energy production from fuel cells and energy storage in flow batteries are becoming increasingly important in the modern energy transition. Both batteries use polyelectrolyte membranes (PEMs) to allow proton transport. In this chapter, both PEMs and PEMs-based nanocomposites have been discussed using various simulational approaches. A coarse-grained model of a Nafion film capped by the substrates with variable wettability has been used to simulate nanocomposites of PEMs by classical molecular-dynamics (MD) method. Classical MD modeling results have also been reviewed for a PEM-graphene oxide nanocomposite internal structure and dynamics. Ab-initio simulations have been implemented to describe the proton transfer pathways in anhydrous PEMs. Finally, the large-scale mesoscopic simulations have been introduced to shed light on the water domain features present in the hydrated PEMs. A brief description of polybenzimidazole membrane as electrolyte and Ionic Liquids as dopants for fuel cells is also presented.
UR - http://www.scopus.com/inward/record.url?scp=85099519285&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-60443-1_6
DO - 10.1007/978-3-030-60443-1_6
M3 - Chapter
AN - SCOPUS:85099519285
T3 - Springer Series in Materials Science
SP - 133
EP - 177
BT - Springer Series in Materials Science
PB - Springer Science and Business Media Deutschland GmbH
ER -