Molecular dynamics simulation to investigate anhydrous phosphoric acid-doped polybenzimidazole

Chien, Chung-Te Chang; Chuang, Po-Hsiang; Chen, Cheng-Lung

doi:10.1080/08927022.2016.1191076

Cited by 8 publications

(4 citation statements)

References 36 publications

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“…given below, which represents the probability of detecting particle y separated from particle x at distance r by comparing the local density with the bulk density [42,43].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

“…in which D represents the diffusion coefficient, N represents the number of diffusible particles, and r i represents the position vector of particles at time event, respectively. The diffusion coefficient of proton can be employed to generate the proton conductivity (σ, in units of Siemens per centimeter) by Equation (2) as below: (2) in which N represents the number of protons, Z the charge of proton (+1 in this study), e the elementary charge (1.6 × 10 −19 C in this study), D proton the diffusion coefficient of proton, V the volume of the simulation cell, k B the Boltzmann's constant and T the absolute temperature, respectively [42,43]. The interaction of specific two particles was studied by the calculation of intermolecular pair correlation function or radial distribution function (RDF), g xy (r) given below, which represents the probability of detecting particle y separated from particle x at distance r by comparing the local density with the bulk density [42,43].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

“…The coordination number can be obtained by using g xy (r), in which N xy represents the total number of x particles coordinated with y particles within a distance r, N x the total number of x particles, N y the total of y particles, V the volume of the simulation cell, and g xy (r) the pair correlation function between two specific particles x and y, respectively [42].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

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A Molecular Dynamics Simulation Based Investigation of the Proton Conductivity of Anhydrous Pyrazole Doped Poly(Vinylphosphonic Acid) Composite System

2020

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With the recognition of the multiple advantages of proton transport membranes that can operate under anhydrous conditions and offer promising opportunities as fuel cells working at high temperatures, a number of such membranes have been developed, but the proton transport mechanism of these materials has not been fully understood. In this work, a theoretical investigation based on molecular dynamics simulations is carried out on a system that is very similar to a real anhydrous proton transport membrane. The location and type of hydrogen bonds have been precisely identified by intermolecular pair correlation functions. Furthermore, analysis of the proton coordination numbers shows that more protons are located in the neighborhood of the oxygen atoms of poly(vinyl phosphonate anion) than in the neighborhood of the nitrogen atoms of pyrazole. The proton conductivity, 1.06 × 10−3 Scm−1, is obtained by the self-diffusion coefficient of the protons at 423 K, which is reasonably close to the experimentally measured value, 2 × 10−4 Scm−1. In addition, the analysis of the proton trajectories provides us with the proton transfer mechanism in an anhydrous membrane: (a) proton hopping between the oxygen atoms of poly(vinyl phosphonate anion) and (b) proton hopping between two pyrazole molecules. Therefore, the network of the hydrogen bond is the pathway to transport protons via the processes of hydrogen bond forming and breaking.

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“…given below, which represents the probability of detecting particle y separated from particle x at distance r by comparing the local density with the bulk density [42,43].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Section: Molecular Dynamicsmentioning

confidence: 99%

Section: Molecular Dynamicsmentioning

confidence: 99%

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A Molecular Dynamics Simulation Based Investigation of the Proton Conductivity of Anhydrous Pyrazole Doped Poly(Vinylphosphonic Acid) Composite System

2020

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“…Moreover, some molecular dynamic simulation techniques 16,17 have been used to investigate the proton conduction phenomena and mechanisms in the PBI:H 3 PO 4 membranes. These methods are complex and require advanced computing equipment and also have not been used for PBI:PE blend membranes.…”

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confidence: 99%

A Predictive Thermodynamic-Based Model for Proton Conductivity of Proton Exchange Membranes Based on Poly(Benzimidazole)/Poly(Acrylic Acid) Blend

Taherkhani

Abdollahi

Sharif

2020

J. Electrochem. Soc.

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To predict the novel poly(benzimidazole):poly(acrylic acid) (PBI:PAA) blend membranes proton conductivity, an ionic conductivity equation combined with thermodynamic model is proposed where different proton transport mechanisms including Grotthuss, vehicle and surface hopping mechanisms are considered in calculations. Based on the PAA titration behavior, by increasing the number-average molecular weight (M n ¯), apparent acidity of PAA decreases. Hence, to calculate the concentration of protons involved in different mechanisms, a new modification in the predictive model is suggested by considering acidity and its relation with M . n ¯Effect of temperature, PAA molar ratio and M n ¯on the membranes proton conductivity is investigated theoretically and compared with experimental data. The conductivity of membranes is increased by increasing the M n ¯and molar ratio of PAA where the highest proton conductivity is attributed to the membrane with PAA of M n ¯= 10 5 g • mol −1 and molar ratio of PBI:PAA = 1:4. The experimental proton conductivity and predicted results show a good agreement in comparison to the previous models based on Nernst-Einstein equation, indicating that acidic behavior, which is usually omitted in theoretical models, has an important effect on the total proton conductivity of PBI:Polyacid membranes, especially at higher temperatures.

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Combined experimental and molecular simulation study of arginine/PBI composite membranes for high-temperature fuel cells

Zhang

et al. 2023

J Mater Sci

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Molecular dynamics simulation to investigate anhydrous phosphoric acid-doped polybenzimidazole

Cited by 8 publications

References 36 publications

A Molecular Dynamics Simulation Based Investigation of the Proton Conductivity of Anhydrous Pyrazole Doped Poly(Vinylphosphonic Acid) Composite System

A Molecular Dynamics Simulation Based Investigation of the Proton Conductivity of Anhydrous Pyrazole Doped Poly(Vinylphosphonic Acid) Composite System

A Predictive Thermodynamic-Based Model for Proton Conductivity of Proton Exchange Membranes Based on Poly(Benzimidazole)/Poly(Acrylic Acid) Blend

Combined experimental and molecular simulation study of arginine/PBI composite membranes for high-temperature fuel cells

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