Double helix PBDT polymer - Submitted manuscript, simulations and other source data

Authors: Louis Madsen1*, Ying Wang1, Yadong He2, Zhou Yu2, Jianwei Gao3, Stephanie Brinck4, Carla Slebodnick1, Gregory Fahs1, Curt Zanelotti1, Maruti Hegde5, Robert Moore1, Bernd Ensing4, Theo Dingemans5, Rui Qiao2

  1. Department of Chemistry and Macromolecules Innovation Institute, Virginia Tech, Blacksburg, Virginia 24061, United States
  2. Department of Mechanical Engineering, Virginia Tech, Blacksburg, Virginia 24061, United States
  3. Department of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft, The Netherlands
  4. Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH, Amsterdam, The Netherlands
  5. Department of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft, The Netherlands; Department of Applied Physical Sciences, University of North Carolina at Chapel Hill, 121 South Road, Chapel Hill, NC27599-3050, United States
  • Corresponding author email: lmadsen@vt.edu

DOI10.24435/materialscloud:2019.0005/v1 (version v1, submitted on 03 February 2019)

How to cite this entry

Louis Madsen, Ying Wang, Yadong He, Zhou Yu, Jianwei Gao, Stephanie Brinck, Carla Slebodnick, Gregory Fahs, Curt Zanelotti, Maruti Hegde, Robert Moore, Bernd Ensing, Theo Dingemans, Rui Qiao, Double helix PBDT polymer - Submitted manuscript, simulations and other source data, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0005/v1.

Description

We describe a double helical conformation in the densely charged aromatic polyamide poly(2,2’- disulfonyl-4,4’-benzidine terephthalamide) or PBDT. This double helix macromolecule represents one of the most rigid simple molecular structures known, exhibiting an extremely high axial persistence length (~ 1 micrometer).

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Files

File name Size Description
X-ray_pattern.zip
MD5MD5: 2e0751a228be93c7964c2733aab211ae
345.2 KiB Here are the two X-ray diffraction patterns for the 20wt% PBDT solution and the H2O background. The matlab script to generate the subtracted image is also included.
MD_DATA.zip
MD5MD5: 4e7924f5810a5b4abffefa117a8548a8
2.1 MiB 1. The coordinates of the snapshots show the two PBDT polyanions at 0 ns, 10 ns, 20 ns, 30 ns, and 120 ns in the MD simulation. The gro file format is the standard coordinate file used in the Gromacs package.
2. The raw data and Matlab codes used to calculate the distances between the sulfonate groups. (Supplementary Figure 4, Figure 5)
3. The raw data and Matlab codes used to calculate the radial density distribution of sodium ions and water molecules around the sulfur atoms of the PBDT's sulfonate groups.(Supplementary Figure 6)
data_source_excel_file.xlsx
MD5MD5: f54cf3d922a4ed170d9732fe3b16fb86
29.1 KiB The raw excel data sheets for Figure 2f, 2g and Supplementary Figure 3
data_source_figure2f.csv
MD5MD5: ef21d5a1e7905e332aa31ff3b4e33616
2.4 KiB The raw .CSV data sheet for Figure 2f
data_source_figure2g.csv
MD5MD5: 83bc6544f440e3e83430bf9c0c874cea
761 Bytes The raw .CSV data sheet for Figure 2g
data_source_figureS3.csv
MD5MD5: 968c330c0c68c6469524132d531e18fe
1.1 KiB The raw .CSV data sheets for Supplementary Figure 3
LMadsen_DoubleHelixPolyelectrolyte_Manuscript_9May2018.pdf
MD5MD5: f38b9b6dfd430c072363b3f25e65dcf9
1.2 MiB Manuscript file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
Y. Wang et al., Nat. Commun. 2019

Keywords

ionic polymer nematic X-ray simulations NMR

Version history

03 February 2019 [This version]