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

Bahlakeh, Ghasem; Hasani-Sadrabadi, Mohammad Mahdi; Emami, Shahriar Hojjati; Eslami, Seyed Nasireddin Saeedi; Dashtimoghadam, Erfan; Shokrgozar, Mohammad Ali; Jacob, Karl I.

doi:10.1016/j.memsci.2017.04.045

Cited by 19 publications

(7 citation statements)

References 41 publications

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“…MSD for protons versus time based on the simulation runs of this study and previous studies: (a–d) λ = 5, 7, 9, and 16; (e) based on the MSD of the sodium ion calculated in our work and Jacob et al …”

Section: Resultssupporting

confidence: 87%

“…PBI polymers are made up of 10 repeating units . The polymers are designed using the Avogadro software.…”

Section: Theory and Methodsmentioning

confidence: 99%

“…PBI polymers are made up of 10 repeating units. 36 The polymers are designed using the Avogadro software. Preoptimization of the polymers is done by the Avogadro, Hyperchem, and CP2K software packages.…”

Section: Theory and Methodsmentioning

confidence: 99%

“…The numbers of PBI, PA, and proton atoms are the same as those in the simulation work done by Hasani-Sadrabadi et al 52 As it is clear from Figure 4, a good agreement is attained between the results from these two MD simulation investigations. Jacob et al 36 also simulated the synthesis of a PBI polymer in the ionic environment of hydronium, sodium, potassium, and chloride in the presence of O 2 . 36 In this work, the MSD for the sodium ions over a simulation time of 1.5 ns is calculated.…”

Section: Theory and Methodsmentioning

confidence: 99%

“…Jacob et al 36 also simulated the synthesis of a PBI polymer in the ionic environment of hydronium, sodium, potassium, and chloride in the presence of O 2 . 36 In this work, the MSD for the sodium ions over a simulation time of 1.5 ns is calculated. There is a good match between the repeated simulation results and those obtained by Jacob et al 36 (see Figure 4e).…”

Section: Theory and Methodsmentioning

confidence: 99%

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How Does a Microfluidic Platform Tune the Morphological Properties of Polybenzimidazole Nanoparticles?

2021

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Microfluidic synthesis methods are among the most promising approaches for controlling the size and morphology of polymeric nanoparticles (NPs). In this work, for the first time, atomistic mechanisms involved in morphological changes of polybenzimidazole (PBI) NPs in microfluidic media are investigated. The multiscale molecular dynamic (MD) simulations are validated with the literature modeling and experimental data. A good agreement is obtained between the molecular modeling results and experimental data. The effects of mixing time, solvent type, dopant, and simulation box size at the molecular level are investigated. Mixing time has a positive impact on the morphology of the PBI NPs. Microfluidic technology can control the mixing time well and engineer the morphology of the NPs. In the process of morphological changes, at the optimum time (about 11.5 ms), the attraction energy between the polymer molecules is at the highest level (−37.65 kJ/mol). The size of the polymer NPs is minimal (2.3 nm), and the aspect ratio and entropy are at the lowest level, equal to 1.07 and 11.024 kJ/mol•K, respectively. It was found that the presence of water leads to the precipitation of polymeric NPs owing to the dominance of hydrophobic forces. Both dimethylacetamide (DMA) and phosphoric acid (PA) improve the control of the size and morphology of NPs. However, the addition of PA has a greater impact; PA acts as a cross-linker, making PBI NPs finer and more spherical. In addition, MD simulation reveals that PA increases the proton diffusion coefficient in PBI and enhances its efficiency in fuel cells. This study paves a new efficient way for morphological engineering of polymeric NPs using microfluidic technology.

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Section: Resultssupporting

confidence: 87%

“…PBI polymers are made up of 10 repeating units . The polymers are designed using the Avogadro software.…”

Section: Theory and Methodsmentioning

confidence: 99%

Section: Theory and Methodsmentioning

confidence: 99%

Section: Theory and Methodsmentioning

confidence: 99%