Molecular dynamics and electric conductivity process efficiency in an anhydrous system. 1H NMR study of benzimidazolium azelate

Zdanowska-Fra̧czek, M.; Hołderna-Natkaniec, K.; Ławniczak, Paweł; Pawlaczyk, Cz.

doi:10.1016/j.ssi.2013.02.013

Cited by 7 publications

(11 citation statements)

References 23 publications

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“…The benzimidazole belongs to the large family of heterocycles, which are possible alternative material for membranes functioning in the intermediate operating temperature range [31][32][33][34]. The crystal structure of the polycrystalline benzimidazole [35][36][37][38] According to impedance spectroscopy and 1H NMR experimental results [39] the proton conduction process of the benzimidazole can be considered as a cooperative one involving both molecular motions prior to the proton exchange and migration along the hydrogen bonded chain via the N-H• • • N bridges. The first process occurs due to the 180 • flip of a bicyclic molecule (the fusion of benzene and imidazole) which was confirmed in experimental studies of the 1H NMR second moment temperature dependence [39].…”

Section: Benzimidazole As An Example Of Model Implementationmentioning

confidence: 99%

Kinetic Monte Carlo simulations of proton conductivity

et al. 2014

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The kinetic Monte Carlo method is used to model the dynamic properties of proton diffusion in anhydrous proton conductors. The results have been discussed with reference to a two-step process called the Grotthuss mechanism. There is a widespread belief that this mechanism is responsible for fast proton mobility. We showed in detail that the relative frequency of reorientation and diffusion processes is crucial for the conductivity. Moreover, the current dependence on proton concentration has been analyzed. In order to test our microscopic model the proton transport in polymer electrolyte membranes based on benzimidazole C(7)H(6)N(2) molecules is studied.

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Section: Benzimidazole As An Example Of Model Implementationmentioning

confidence: 99%

Kinetic Monte Carlo simulations of proton conductivity

et al. 2014

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“…The electric properties and molecular dynamics of BenAze at ambient pressure have been 2 studied experimentally by Zdanowska-Frączek at al. [17,18]. The studies revealed that the temperature dependence of proton conductivity can be fitted to the Arrhenius law and the proton conduction is well described by the Grotthuss-type diffusion mechanism.…”

Section: Introductionmentioning

confidence: 92%

“…The studies revealed that the temperature dependence of proton conductivity can be fitted to the Arrhenius law and the proton conduction is well described by the Grotthuss-type diffusion mechanism. Moreover, a detailed description of the proton migration path was proposed [18]. The proton conductivity studies performed at different thermodynamic conditions [17][18][19][20] disclosed that BenAze is extremely sensitive to external pressure.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, a detailed description of the proton migration path was proposed [18]. The proton conductivity studies performed at different thermodynamic conditions [17][18][19][20] disclosed that BenAze is extremely sensitive to external pressure. In particular, the proton conductivity values decrease with increasing pressure and the significant change of the conductivity characteristics shape is observed from linear (an Arrhenius-type behavior) to nonlinear ones.…”

Section: Introductionmentioning

confidence: 99%

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The proton conductivity in benzimidazolium azelate under moderate pressure

et al. 2015

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The kinetic Monte Carlo method is applied to examine effects of hydrostatic pressure on the benzimidazolium azelate (BenAze) proton conductivity. Following the experimental indications the recently proposed model has been modified to simulate the transport phenomena under moderate pressure, resulting in a very good agreement between numerical and experimental results. We demonstrate that the pressure-induced changes in the proton conductivity can be attributed to solely two parameters: the length of the hydrogen bond and the amplitude of lattice vibrations while other processes play a more minor role. It may provide an insight into tailoring new materials with improved proton-conducting properties. Furthermore, in high-pressure regime we anticipate the crossover from the increasing to decreasing temperature dependence of the proton conductivity resulting from the changes in the hydrogen-bond activation barrier with increased pressure.

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“…In order to perform specific calculations, we have adopted in our model parameter values that correspond to the benzimidazole (C H N ଶ ). According to impedance spectroscopy and ‫ܪ1‬ NMR experimental results [5] the proton conduction process of the benzimidazole follows the Grotthuss mechanism. It involves both molecular 180° flips prior to the proton exchange and migration along the hydrogen bonded chain via the ܰ-‫ܪ‬ ⋯ ܰ bridges.…”

Section: Modelmentioning

confidence: 99%