Investigation of the effects of methanol presence on characteristics of sulfonated aromatic electrolyte membranes: Molecular dynamics simulations

Bahlakeh, Ghasem; Nikazar, Manouchehr; Hafezi, Mohammad-Javad; Hasani-Sadrabadi, Mohammad Mahdi

doi:10.1016/j.jpowsour.2013.06.066

Cited by 22 publications

(15 citation statements)

References 51 publications

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“…The potential parameters for Nafion and PBI were adopted from DREIDING force field [25], as successfully used in previous studies of hydrated PEMs [26][27][28][29]. Charge equilibration (QEq) method [30] was employed to assign partial atomic charges for Nafion and PBI.…”

Section: Force Field Parametersmentioning

confidence: 99%

Experimental investigation and molecular dynamics simulation of acid-doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells

Bahlakeh

Hasani-Sadrabadi

Emami

et al. 2017

Journal of Membrane Science

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Section: Force Field Parametersmentioning

confidence: 99%

Experimental investigation and molecular dynamics simulation of acid-doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells

Bahlakeh

Hasani-Sadrabadi

Emami

et al. 2017

Journal of Membrane Science

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“…The interaction of the carbon backbone towards the oxygen in methanol increases when the methanol concentration increases due to the higher amount of methanol that surrounds the carbon backbone at higher methanol concentrations. This is refers to the LJ interactions of the backbone carbon of the sodium alginate chains with a methanol methyl group [34] . The water molecule exhibits strong attraction towards both the sulfonic acid groups and the carbon backbone of the sodium alginate polymer.…”

Section: Resultsmentioning

confidence: 99%

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

Shaari

Kamarudin

Basri

2018

Heliyon

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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.

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“…The interaction parameters for polymeric chains of chitosan were taken from DREIDING force filed reported by Mayo et al . This force field has been employed successfully in earlier MD simulations of PEMs , and also in our previous studies of alternative membranes . The charge equilibration method described by Rappe and Goddard was adopted to calculate partial atomic charges of chitosan chains.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…The three‐site potential model from Honma et al and OPLS‐AA force field were adopted for description of methanol interactions. The functional form of total potential energy of simulation cells was the same as that used in our previous works .…”

Section: Simulation Methodsmentioning

confidence: 99%

“…The optimized cells were then equilibrated at 353 K by using shrinking box procedure. This procedure has been successfully utilized in the study of the polymeric membranes, and the hydrated PEMs such as Nafion and SPEEK . This was followed by NPT MD simulations performed for 3 ns at a temperature of 353 K and a pressure of 1 atm to obtain well equilibrated cells.…”

Section: Simulation Methodsmentioning

confidence: 99%

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Morphological and transport characteristics of swollen chitosan‐based proton exchange membranes studied by molecular modeling

2016

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Chitosan biopolymer has been extensively applied in direct methanol fuel cells (DMFCs) as a potential replacement to conventional Nafion membrane for its considerably reduced methanol crossover. Here, we computationally explored the influences of methanol concentration, temperature, and pH parameters upon the nanostructure and dynamics, particularly the methanol crossover, in chitosan proton-exchange membrane (PEM) through molecular dynamics simulations. Theoretical results demonstrated the increased swelling and radius of gyration of chitosan chains at higher concentrations. Structural examinations further revealed that an increase in methanol loading weakened the water interactions with chitosan functionalities (amineNH , hydroxylOH, and methoxyCH OH) whereas improved the methanol affinities toward chitosan, reflecting higher methanol sorption capability of chitosan at enhanced concentrations. Additionally, it was found that interactions between solvents and chitosan strengthened under acidic pH conditions on account of amine protonation. The water diffusivity inside the swollen chitosan diminished by increasing CH OH uptake, and in contrast diffusivity of methanol was noted to enhance. Furthermore, it was observed that an enhancement in temperature or a decrease in pH intensified solvent mobility. These insights imply that supplying methanol-concentrated and/or acidic feed solutions into DMFCs based on chitosan PEMs could lower membrane performance due to the significant methanol transport dynamics.

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Investigation of the effects of methanol presence on characteristics of sulfonated aromatic electrolyte membranes: Molecular dynamics simulations

Cited by 22 publications

References 51 publications

Experimental investigation and molecular dynamics simulation of acid-doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells

Experimental investigation and molecular dynamics simulation of acid-doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells

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

Morphological and transport characteristics of swollen chitosan‐based proton exchange membranes studied by molecular modeling

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