Issue 25, 2019

Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments

Abstract

The molecular morphology and dynamics of conjugated polymers in the bulk solid state play a significant role in determining macroscopic charge transport properties. To understand this relationship, molecular dynamics (MD) simulations and quantum mechanical calculations are used to evaluate local electronic properties. In this work, we investigate the importance of system and simulation parameters, such as force fields and equilibration methods, when simulating amorphous poly(3-hexylthiophene) (P3HT), a model semiconducting polymer. An assessment of MD simulations for five different published P3HT force fields is made by comparing results to experimental wide-angle X-ray scattering (WAXS) and to a broad range of quasi-elastic neutron scattering (QENS) data. Moreover, an in silico analysis of force field parameters reveals that atomic partial charges and torsion potentials along the backbone and side chains have the greatest impact on structure and dynamics related to charge transport mechanisms in P3HT.

Graphical abstract: Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments

Supplementary files

Article information

Article type
Paper
Submitted
20 Apr 2019
Accepted
01 Jun 2019
First published
03 Jun 2019

Soft Matter, 2019,15, 5067-5083

Author version available

Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments

C. M. Wolf, K. H. Kanekal, Y. Y. Yimer, M. Tyagi, S. Omar-Diallo, V. Pakhnyuk, C. K. Luscombe, J. Pfaendtner and L. D. Pozzo, Soft Matter, 2019, 15, 5067 DOI: 10.1039/C9SM00807A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements