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2 article(s) from Khalatur, Pavel G

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

Full text

Self-organizing bioinspired oligothiophene–oligopeptide hybrids

Alexey K. Shaytan,
Eva-Kathrin Schillinger,
Elena Mena-Osteritz,
Sylvia Schmid,
Pavel G. Khalatur,
Peter Bäuerle and
Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57

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Figure 1: Various morphological organization examples of fibrillar aggregates that can be formed by polymer b...

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Scheme 1: Synthesis of quaterthiophene-β-sheet-peptide hybrid 1 [22]; (i) Hg(II)OAc₂, CHCl₃, 0 °C → r.t., 14 h; I₂...

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Scheme 2: Synthesis of quaterthiophene-β-sheet-peptide hybrid 6 [23]; (i) POCl₃, DMF, dichloroethane, reflux, 3 h...

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Figure 2: The A–B–A-type hybrid 1 in the deprotected, but still kinked, form 1'.

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Figure 3: AFM height images of hybrid 1' on mica from a 1:1 DCM/MeOH solution; a) left: Network of fibers aft...

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Figure 4: AFM images of the switched PEO–peptide–quaterthiophene–peptide–PEO compound 1 [22].

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Figure 5: A–B system 6' in deprotected, but still kinked, form.

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Figure 6: AFM height images of 6' on mica from a 1:1 DCM/MeOH solution. a) left: Image of fibers obtained aft...

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Figure 7: AFM height and amplitude images of fully switched PEO–peptide–quaterthiophene 6 on mica [23]. a) left: ...

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Figure 8: Calculated minimum energy conformation of oligothiophene–oligopeptide hybrid 1' in the three Cartes...

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Figure 9: a) Schematic representation of hybrid 1. Black coils: PEO chains, green arrow: Peptide strand; yell...

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Figure 10: Model for the self-assembly of hybrid 6', based on the theoretically calculated conformation of 6' ...

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Figure 11: Theoretical analysis workflow (see text).

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Figure 12: Constructed periodic crystalline cells for (a) antiparallel and (b) parallel arrangement of peptide...

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Figure 13: Possible options for the arrangement of β-sheets in a cross-β motif. Two identical sheets can be cl...

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Figure 14: Schematic representations of constructed double-layer periodic arrangements from the hybrid molecul...

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Figure 15: Snapshots of four different types of fibrils at the initial conformation (a1, b1, c1, d1) and after...

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Album

Review

Published 05 Sep 2011

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