Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation

Xiangyang Zhou, Zhen Chen, Francisco Delgado, Danny Brenner, Rajiv Srivastava

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Molecular dynamic simulation models have been developed to investigate microscopic transport processes in Nafion polymer electrolyte. The diffusivity of methanol, water, hydronium, and proton in Nafion and the conductivity of Nafion were evaluated in a wide range of temperatures from 20 to 120°C for various water contents (λ=3.0, 13.0, and 22.0). In order to validate the simulation results, the conductivity of Nafion was evaluated using a four-probe conductivity measurement apparatus at temperatures from 20 to 120°C and at relative humidity from 30 to 100%. The permeability of methanol in Nafion was evaluated using a high temperature membrane diffusion cell. The differences between calculated conductivity results and measurement results were within 10% at room temperature but gradually increased with temperature. Computational permeability results were in good agreement with the experimental results within the confidence intervals. copyright The Electrochemical Society.

Original languageEnglish
Title of host publicationECS Transactions
Pages559-569
Number of pages11
Volume1
Edition6
DOIs
StatePublished - Dec 1 2005
Event208th Meeting of the Electrochemical Society - Los Angeles, CA, United States
Duration: Oct 16 2005Oct 21 2005

Other

Other208th Meeting of the Electrochemical Society
CountryUnited States
CityLos Angeles, CA
Period10/16/0510/21/05

Fingerprint

Molecular dynamics
Electrolytes
Computer simulation
Polymers
Methanol
Temperature
Water content
Atmospheric humidity
Protons
Membranes
Water

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Zhou, X., Chen, Z., Delgado, F., Brenner, D., & Srivastava, R. (2005). Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. In ECS Transactions (6 ed., Vol. 1, pp. 559-569) https://doi.org/10.1149/1.2214526

Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. / Zhou, Xiangyang; Chen, Zhen; Delgado, Francisco; Brenner, Danny; Srivastava, Rajiv.

ECS Transactions. Vol. 1 6. ed. 2005. p. 559-569.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Zhou, X, Chen, Z, Delgado, F, Brenner, D & Srivastava, R 2005, Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. in ECS Transactions. 6 edn, vol. 1, pp. 559-569, 208th Meeting of the Electrochemical Society, Los Angeles, CA, United States, 10/16/05. https://doi.org/10.1149/1.2214526
Zhou X, Chen Z, Delgado F, Brenner D, Srivastava R. Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. In ECS Transactions. 6 ed. Vol. 1. 2005. p. 559-569 https://doi.org/10.1149/1.2214526
Zhou, Xiangyang ; Chen, Zhen ; Delgado, Francisco ; Brenner, Danny ; Srivastava, Rajiv. / Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. ECS Transactions. Vol. 1 6. ed. 2005. pp. 559-569
@inproceedings{cfbcdeb5bebb457baad8cb7a96e9244d,
title = "Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation",
abstract = "Molecular dynamic simulation models have been developed to investigate microscopic transport processes in Nafion polymer electrolyte. The diffusivity of methanol, water, hydronium, and proton in Nafion and the conductivity of Nafion were evaluated in a wide range of temperatures from 20 to 120°C for various water contents (λ=3.0, 13.0, and 22.0). In order to validate the simulation results, the conductivity of Nafion was evaluated using a four-probe conductivity measurement apparatus at temperatures from 20 to 120°C and at relative humidity from 30 to 100{\%}. The permeability of methanol in Nafion was evaluated using a high temperature membrane diffusion cell. The differences between calculated conductivity results and measurement results were within 10{\%} at room temperature but gradually increased with temperature. Computational permeability results were in good agreement with the experimental results within the confidence intervals. copyright The Electrochemical Society.",
author = "Xiangyang Zhou and Zhen Chen and Francisco Delgado and Danny Brenner and Rajiv Srivastava",
year = "2005",
month = "12",
day = "1",
doi = "10.1149/1.2214526",
language = "English",
isbn = "1566774969",
volume = "1",
pages = "559--569",
booktitle = "ECS Transactions",
edition = "6",

}

TY - GEN

T1 - Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation

AU - Zhou, Xiangyang

AU - Chen, Zhen

AU - Delgado, Francisco

AU - Brenner, Danny

AU - Srivastava, Rajiv

PY - 2005/12/1

Y1 - 2005/12/1

N2 - Molecular dynamic simulation models have been developed to investigate microscopic transport processes in Nafion polymer electrolyte. The diffusivity of methanol, water, hydronium, and proton in Nafion and the conductivity of Nafion were evaluated in a wide range of temperatures from 20 to 120°C for various water contents (λ=3.0, 13.0, and 22.0). In order to validate the simulation results, the conductivity of Nafion was evaluated using a four-probe conductivity measurement apparatus at temperatures from 20 to 120°C and at relative humidity from 30 to 100%. The permeability of methanol in Nafion was evaluated using a high temperature membrane diffusion cell. The differences between calculated conductivity results and measurement results were within 10% at room temperature but gradually increased with temperature. Computational permeability results were in good agreement with the experimental results within the confidence intervals. copyright The Electrochemical Society.

AB - Molecular dynamic simulation models have been developed to investigate microscopic transport processes in Nafion polymer electrolyte. The diffusivity of methanol, water, hydronium, and proton in Nafion and the conductivity of Nafion were evaluated in a wide range of temperatures from 20 to 120°C for various water contents (λ=3.0, 13.0, and 22.0). In order to validate the simulation results, the conductivity of Nafion was evaluated using a four-probe conductivity measurement apparatus at temperatures from 20 to 120°C and at relative humidity from 30 to 100%. The permeability of methanol in Nafion was evaluated using a high temperature membrane diffusion cell. The differences between calculated conductivity results and measurement results were within 10% at room temperature but gradually increased with temperature. Computational permeability results were in good agreement with the experimental results within the confidence intervals. copyright The Electrochemical Society.

UR - http://www.scopus.com/inward/record.url?scp=33845269053&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845269053&partnerID=8YFLogxK

U2 - 10.1149/1.2214526

DO - 10.1149/1.2214526

M3 - Conference contribution

SN - 1566774969

SN - 9781566774963

VL - 1

SP - 559

EP - 569

BT - ECS Transactions

ER -