Louis Madsen^1*, 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 authors emails: lmadsen@vt.edu

DOI10.24435/materialscloud:2019.0005/v1 [version v1]

Publication date: Feb 03, 2019

How to cite this record

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 2019.0005/v1 (2019), https://doi.org/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).

Materials Cloud sections using this data

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.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

ionic polymer nematic X-ray simulations NMR