Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological informati...

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Autores principales:	Thomas F. Harrelson, Makena Dettmann, Christoph Scherer, Denis Andrienko, Adam J. Moulé, Roland Faller
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c3049bfd6bd04bd4babf9aeea4bb0ea8
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spelling	oai:doaj.org-article:c3049bfd6bd04bd4babf9aeea4bb0ea82021-12-02T18:03:46ZComputing inelastic neutron scattering spectra from molecular dynamics trajectories10.1038/s41598-021-86771-52045-2322https://doaj.org/article/c3049bfd6bd04bd4babf9aeea4bb0ea82021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86771-5https://doaj.org/toc/2045-2322Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.Thomas F. HarrelsonMakena DettmannChristoph SchererDenis AndrienkoAdam J. MouléRoland FallerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Thomas F. Harrelson Makena Dettmann Christoph Scherer Denis Andrienko Adam J. Moulé Roland Faller Computing inelastic neutron scattering spectra from molecular dynamics trajectories
description	Abstract Inelastic neutron scattering (INS) provides a weighted density of phonon modes. Currently, INS spectra can only be interpreted for perfectly crystalline materials because of high computational cost for electronic simulations. INS has the potential to provide detailed morphological information if sufficiently large volumes and appropriate structural variety are simulated. Here, we propose a method that allows direct comparison between INS data with molecular dynamics simulations, a simulation method that is frequently used to simulate semicrystalline/amorphous materials. We illustrate the technique by analyzing spectra of a well-studied conjugated polymer, poly(3-hexylthiophene-2,5-diyl) (P3HT) and conclude that our technique provides improved volume and structural variety, but that the classical force field requires improvement before the morphology can be accurately interpreted.
format	article
author	Thomas F. Harrelson Makena Dettmann Christoph Scherer Denis Andrienko Adam J. Moulé Roland Faller
author_facet	Thomas F. Harrelson Makena Dettmann Christoph Scherer Denis Andrienko Adam J. Moulé Roland Faller
author_sort	Thomas F. Harrelson
title	Computing inelastic neutron scattering spectra from molecular dynamics trajectories
title_short	Computing inelastic neutron scattering spectra from molecular dynamics trajectories
title_full	Computing inelastic neutron scattering spectra from molecular dynamics trajectories
title_fullStr	Computing inelastic neutron scattering spectra from molecular dynamics trajectories
title_full_unstemmed	Computing inelastic neutron scattering spectra from molecular dynamics trajectories
title_sort	computing inelastic neutron scattering spectra from molecular dynamics trajectories
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c3049bfd6bd04bd4babf9aeea4bb0ea8
work_keys_str_mv	AT thomasfharrelson computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories AT makenadettmann computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories AT christophscherer computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories AT denisandrienko computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories AT adamjmoule computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories AT rolandfaller computinginelasticneutronscatteringspectrafrommoleculardynamicstrajectories
_version_	1718378709135654912

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

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