Molecular dynamics simulations of sodium alginate/sulfonated graphene oxide membranes properties

N. Shaari, Siti Kartom Kamarudin, S. Basri

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The influence of methanol as a solvent on the properties of sodium alginate/sulfonated graphene oxide (SA/SGO) membranes was explored in water-methanol mixed conditions with various methanol concentrations and temperatures through molecular dynamics simulations. The methanol uptake of the membrane showed an isolation phase determined from the simulation results. The distance between the sulfonic acid groups increased in higher methanol concentrations, as observed from S-S RDFs. Furthermore, the distance between the SA-chain RDFs and the solvent molecules was analysed to determine a) the affinity of water towards the sulfonic acid groups and b) the affinity of the aromatic backbone of the SA towards methanol molecules. A decrease in water molecule diffusion led to an increase in methanol diffusion and uptake. SA/SGO membranes exhibited a smaller diffusion coefficient than that for the Nafion membranes, as calculated from simulation results and compared to the experimental work. Additionally, the diffusion ability increased at higher temperatures for all permeants. The interaction information obtained is useful for DMFC applications.

Original languageEnglish
Article numbere00808
JournalHeliyon
Volume4
Issue number9
DOIs
Publication statusPublished - 1 Sep 2018

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Oxides
Methanol
Molecular dynamics
Membranes
Computer simulation
Sulfonic Acids
Molecules
Water
Direct methanol fuel cells (DMFC)
alginic acid
Temperature

Keywords

  • Chemical engineering
  • Materials chemistry
  • Materials science

ASJC Scopus subject areas

  • General

Cite this

Molecular dynamics simulations of sodium alginate/sulfonated graphene oxide membranes properties. / Shaari, N.; Kamarudin, Siti Kartom; Basri, S.

In: Heliyon, Vol. 4, No. 9, e00808, 01.09.2018.

Research output: Contribution to journalArticle

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