TY - GEN
T1 - Molecular dynamics simulations of hydroxide solvation and transport in anionic exchange membranes
AU - Lindberg, Gerrick E.
AU - Knight, Chris
AU - Felberg, Lisa E.
AU - Voth, Gregory A.
PY - 2013
Y1 - 2013
N2 - In this work we present efforts to understand the properties of hydroxide in anion exchange membranes. First, we review the available reactive hydroxide molecular models and rationalize the selection of a model. Then aqueous cation systems are introduced as an analogue for anion exchange membranes. We show that hydroxide solvation structure has minimal temperature dependence, but that the concentration has a strong effect dependent on the identity of the cation. Last the electrostatic potential is calculated for four cations used in anion exchange membranes. The electrostatic field is shown to have a very different size, shape and intensity for the cations considered, which we postulate will lead to different local environments around the cations.
AB - In this work we present efforts to understand the properties of hydroxide in anion exchange membranes. First, we review the available reactive hydroxide molecular models and rationalize the selection of a model. Then aqueous cation systems are introduced as an analogue for anion exchange membranes. We show that hydroxide solvation structure has minimal temperature dependence, but that the concentration has a strong effect dependent on the identity of the cation. Last the electrostatic potential is calculated for four cations used in anion exchange membranes. The electrostatic field is shown to have a very different size, shape and intensity for the cations considered, which we postulate will lead to different local environments around the cations.
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U2 - 10.1149/05002.2053ecst
DO - 10.1149/05002.2053ecst
M3 - Conference contribution
AN - SCOPUS:84885821191
SN - 9781607683506
T3 - ECS Transactions
SP - 2053
EP - 2058
BT - Polymer Electrolyte Fuel Cells 12, PEFC 2012
PB - Electrochemical Society Inc.
T2 - 12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting
Y2 - 7 October 2012 through 12 October 2012
ER -