Theoretical studies of ionic conductivity of crosslinked chitosan membranes

Ionic conductivity of crosslinked chitosan membranes was studied using techniques of molecular modeling and simulation. The COMPASS force field was used. The simulation allows the description of the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compar...

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Bibliographic Details
Published in:International journal of hydrogen energy 2010-11, Vol.35 (21), p.12141-12146
Main Authors: Chávez, Ernesto López, Oviedo-Roa, R., Contreras-Pérez, Gustavo, Martínez-Magadán, José Manuel, Castillo-Alvarado, F.L.
Format: Article
Language:English
Subjects:
Alternative fuels. Production and utilization
Applied sciences
Chitosan
Chitosan membrane
Computer simulation
Crosslinking
Electric double layer
Electrolytes
Energy
Exact sciences and technology
Fuels
Hydrogen
Ion-conductivity
Ionic conductivity
Mathematical models
Membranes
Polyelectrolyte
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Summary:Ionic conductivity of crosslinked chitosan membranes was studied using techniques of molecular modeling and simulation. The COMPASS force field was used. The simulation allows the description of the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compared with experimental results for chitosan membranes. The analysis suggests that the conduction mechanism is portrayed by the overlapping large Polaron tunneling model. In addition, when the chitosan membrane was crosslinked with an appropriate degree of crosslinking its ionic conductivity, at room temperature, was increased by about one order of magnitude. The chitosan membranes can be used as electrolytes in solid state batteries, electric double layer capacitors and fuel cells.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2009.06.083