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1 article(s) from Komarov, Pavel V

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

Pavel V. Komarov,
Pavel G. Khalatur and
Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

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Figure 1: (a) Nafion chain. (b) Nafion sulfonated monomer.

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Figure 2: (a) Fragment of a Nafion chain with sulfonic acid groups in dissociated state. The side chains are ...

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Figure 3: Typical structures predicted by fully atomistic molecular dynamics simulations for hydrated Nafion ...

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Figure 4: Partial structure factors, S(q), of the water phase (red line) calculated for (a) the 524,864-atom ...

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Figure 5: Ordered bicontinuous double diamond structure (space group 224), which contains two separate, conne...

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Figure 6: (a) Atomistic representation of the 524,864-atom system and (b) the isodensity surface that demonst...

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Figure 7: The potential of mean force, W_+–(r), and the energetic and entropic contributions, ΔU and –TΔS, to W...

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Figure 8: The surfaces (a) ΔU(r,T) and (b) –TΔS(r,T) calculated for the region 2.2 < r < 6 Å via the separati...

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Figure 9: Spectral densities of (a) the hindered translational motions of individual cations and (b) the coll...

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Figure 10: Model of the ion-conducting channel studied by quantum molecular dynamics. The initial configuratio...

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Figure 11: Snapshot of the water-containing Nafion structure obtained after the 200 ps QMD simulation at 298 K...

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Figure 12: (a) Pair correlation functions, g_OH(r), for the oxygen atoms of the SO₃ groups and any proton, at λ...

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Figure 13: Sequence of snapshots from the QMD simulation of the ion-conducting nanochannel at different time p...

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Figure 14: A 5-ps section of a QMD trajectory showing the change in the relative content of different hydrated...

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Figure 15: (a) Normalized time autocorrelation functions for the processes [A](t), where A denotes H₃O⁺, H₅O₂⁺...

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Figure 16: The G_s(r,t) correlation function is the time-dependent conditional probability density that a parti...

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Full Research Paper

Published 26 Sep 2013

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