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EPR-refined atomistic molecular dynamics delivers predictive spectroscopy in self-organised soft matter systems [dataset] Open Access

Electron paramagnetic resonance (EPR) spectroscopy with nitroxide spin probes is a sensitive probe of structural dynamics in soft matter. Here we report the use EPR to test and refine atomistic molecular dynamics (MD) force fields for the discotic liquid crystal 2,3,6,7,10,11 hexa(hexyloxy)triphenylene (HAT6). We show that subtle variations in partial charge schemes, aromatic core Lennard Jones interactions, and alkoxy torsional potentials cause pronounced changes in predicted EPR line shapes. By comparing experimental and MD-predicted spectra at a reference temperature, we identify refined parameters that reproduce both the measured spectra and the isotropic–columnar phase transition temperature. The predictions reveal pretransitional growth of short molecular stacks in the isotropic phase and the emergence of columnar order on cooling. This work establishes EPR spectroscopy as a powerful benchmark for testing and improving molecular force fields and delivers the first fully atomistic prediction of variable temperature EPR spectra of a discotic liquid crystal.

Descriptions

Resource type

Dataset

Contributors

Creator: Wilson, Mark ¹

¹ Durham University

Funder

Engineering and Physical Sciences Research Council

Research methods

Molecular dynamics using the GROMACS simulation code

Other description

Keyword

GROMACS files

Subject

Molecular dynamics--Computer simulation
Liquid crystals

Location

Language

Cited in

Identifier

ark:/32150/r1cc08hf71v
doi:10.15128/r1cc08hf71v

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

M.R. Wilson

Date Uploaded

27 March 2026, 17:03:55

Date Modified

31 March 2026, 09:03:35

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Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 1026213

Last modified: 2026:03:27 17:27:03+00:00

Filename: GROMACS-data.zip

Original checksum: 9739255eca940a6ee297e9b6acb64cc2