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

Wolf, Caitlyn M.; Kanekal, Kiran H.; Yimer, Yeneneh Y.; Tyagi, Madhusudan; Omar-Diallo, Souleymane; Pakhnyuk, Viktoria; Luscombe, Christine K.; Pfaendtner, Jim; Pozzo, Lilo D.

doi:10.1039/C9SM00807A

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

Journal Article · 26 June 2019 · Soft Matter

DOI: https://doi.org/10.1039/C9SM00807A · OSTI ID:1525541

^[1]; Kanekal, Kiran H. ^[1]; Yimer, Yeneneh Y. ^[1]; Tyagi, Madhusudan ^[2]; Omar-Diallo, Souleymane ^[3]; Pakhnyuk, Viktoria ^[4];

^[5];

^[1];

^[1]

Department of Chemical Engineering, University of Washington, Seattle, USA
NIST Center for Neutron Research (NCNR), National Institute of Standards and Technology, Gaithersburg, USA, Department of Materials Science and Engineering
Chemical and Engineering Materials Division, Oak Ridge National Laboratory, Oak Ridge, USA
Department of Chemistry, University of Washington, Seattle, USA
Department of Materials Science and Engineering, University of Washington, Seattle, USA

An honest discussion on the strengths and limitations of molecular dynamics force fields for P3HT through neutron scattering.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010282

OSTI ID:: 1525541

Journal Information:: Soft Matter, Journal Name: Soft Matter Vol. 15 Journal Issue: 25; ISSN 1744-683X

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 21 works

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