Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes

Phenylated sulfonated poly(ether ether ketone ketone) versus Nafion

Ram Devanathan, Nagesh Idupulapati, Michel Dupuis

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We have used molecular dynamics simulations to examine membrane morphology and the transport of water, methanol, and hydronium in phenylated sulfonated poly(ether ether ketone ketone) (Ph-SPEEKK) and Nafion membranes at 360 K for a range of hydration levels. In Ph-SPEEKK, the average pore diameter is smaller, the sulfonate groups are more closely packed, the hydronium ions are more strongly bound to sulfonate groups, and the diffusion of water and hydronium is slower relative to the corresponding properties in Nafion at comparable hydration levels. The aromatic carbon backbone of Ph-SPEEKK is more rigid and less hydrophobic than the fluorocarbon backbone of Nafion. Water network percolation in Ph-SPEEKK occurs at a hydration level (λ) of ∼8 H 2O/SO 3 -. At λ = 20, water, methanol, and hydronium diffusion coefficients were 1.4 × 10 -5, 0.6 × 10 -5, and 0.2 × 10 -5 cm 2/s, respectively. For λ > 20, wide pores develop leading to an increase in methanol crossover and ion transport.

Original languageEnglish
Pages (from-to)1927-1938
Number of pages12
JournalJournal of Materials Research
Volume27
Issue number15
DOIs
Publication statusPublished - Aug 14 2012

Fingerprint

Polyether ether ketones
Molecular modeling
Direct methanol fuel cells (DMFC)
Cell membranes
Ketones
ketones
Transport properties
fuel cells
ethers
methyl alcohol
transport properties
Hydration
Methanol
Water
Membranes
hydration
Fluorocarbons
Ions
sulfonates
water

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics

Cite this

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abstract = "We have used molecular dynamics simulations to examine membrane morphology and the transport of water, methanol, and hydronium in phenylated sulfonated poly(ether ether ketone ketone) (Ph-SPEEKK) and Nafion membranes at 360 K for a range of hydration levels. In Ph-SPEEKK, the average pore diameter is smaller, the sulfonate groups are more closely packed, the hydronium ions are more strongly bound to sulfonate groups, and the diffusion of water and hydronium is slower relative to the corresponding properties in Nafion at comparable hydration levels. The aromatic carbon backbone of Ph-SPEEKK is more rigid and less hydrophobic than the fluorocarbon backbone of Nafion. Water network percolation in Ph-SPEEKK occurs at a hydration level (λ) of ∼8 H 2O/SO 3 -. At λ = 20, water, methanol, and hydronium diffusion coefficients were 1.4 × 10 -5, 0.6 × 10 -5, and 0.2 × 10 -5 cm 2/s, respectively. For λ > 20, wide pores develop leading to an increase in methanol crossover and ion transport.",
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AB - We have used molecular dynamics simulations to examine membrane morphology and the transport of water, methanol, and hydronium in phenylated sulfonated poly(ether ether ketone ketone) (Ph-SPEEKK) and Nafion membranes at 360 K for a range of hydration levels. In Ph-SPEEKK, the average pore diameter is smaller, the sulfonate groups are more closely packed, the hydronium ions are more strongly bound to sulfonate groups, and the diffusion of water and hydronium is slower relative to the corresponding properties in Nafion at comparable hydration levels. The aromatic carbon backbone of Ph-SPEEKK is more rigid and less hydrophobic than the fluorocarbon backbone of Nafion. Water network percolation in Ph-SPEEKK occurs at a hydration level (λ) of ∼8 H 2O/SO 3 -. At λ = 20, water, methanol, and hydronium diffusion coefficients were 1.4 × 10 -5, 0.6 × 10 -5, and 0.2 × 10 -5 cm 2/s, respectively. For λ > 20, wide pores develop leading to an increase in methanol crossover and ion transport.

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