TY - JOUR
T1 - Theoretical studies of ionic conductivity of crosslinked chitosan membranes
AU - Chávez, Ernesto López
AU - Oviedo-Roa, R.
AU - Contreras-Pérez, Gustavo
AU - Martínez-Magadán, José Manuel
AU - Castillo-Alvarado, F. L.
N1 - Funding Information:
We greatly acknowledge the partial financial support provided by the Consejo Nacional de Ciencia y Tecnología (CONACyT) of México under Grant No. 51735-R, 57262. The authors wish to thank the support thof e Sistema Nacional de Investigadores (SNI-CONACyT) and Universidad Autónoma de la Ciudad de México.
PY - 2010/11
Y1 - 2010/11
N2 - 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.
AB - 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.
KW - Chitosan membrane
KW - Ion-conductivity
KW - Polyelectrolyte
UR - http://www.scopus.com/inward/record.url?scp=77955241889&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2009.06.083
DO - 10.1016/j.ijhydene.2009.06.083
M3 - Artículo
SN - 0360-3199
VL - 35
SP - 12141
EP - 12146
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 21
ER -