Mixing ReaxFF parameters for transition metal oxides using force-matching method

We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simula...

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Autores principales: Włodarczyk, Adam, Uchroński, Mariusz, Podsiadły-Paszkowska, Agata, Irek, Joanna, Szyja, Bartłomiej M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2021
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671285/
https://www.ncbi.nlm.nih.gov/pubmed/34905120
http://dx.doi.org/10.1007/s00894-021-04989-6
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author Włodarczyk, Adam
Uchroński, Mariusz
Podsiadły-Paszkowska, Agata
Irek, Joanna
Szyja, Bartłomiej M.
author_facet Włodarczyk, Adam
Uchroński, Mariusz
Podsiadły-Paszkowska, Agata
Irek, Joanna
Szyja, Bartłomiej M.
author_sort Włodarczyk, Adam
collection PubMed
description We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO(2))(n) clusters. The results indicate the refitted parameters allow to obtain acceptable geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-021-04989-6.
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spelling pubmed-86712852021-12-28 Mixing ReaxFF parameters for transition metal oxides using force-matching method Włodarczyk, Adam Uchroński, Mariusz Podsiadły-Paszkowska, Agata Irek, Joanna Szyja, Bartłomiej M. J Mol Model Original Paper We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO(2))(n) clusters. The results indicate the refitted parameters allow to obtain acceptable geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-021-04989-6. Springer Berlin Heidelberg 2021-12-14 2022 /pmc/articles/PMC8671285/ /pubmed/34905120 http://dx.doi.org/10.1007/s00894-021-04989-6 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Original Paper
Włodarczyk, Adam
Uchroński, Mariusz
Podsiadły-Paszkowska, Agata
Irek, Joanna
Szyja, Bartłomiej M.
Mixing ReaxFF parameters for transition metal oxides using force-matching method
title Mixing ReaxFF parameters for transition metal oxides using force-matching method
title_full Mixing ReaxFF parameters for transition metal oxides using force-matching method
title_fullStr Mixing ReaxFF parameters for transition metal oxides using force-matching method
title_full_unstemmed Mixing ReaxFF parameters for transition metal oxides using force-matching method
title_short Mixing ReaxFF parameters for transition metal oxides using force-matching method
title_sort mixing reaxff parameters for transition metal oxides using force-matching method
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671285/
https://www.ncbi.nlm.nih.gov/pubmed/34905120
http://dx.doi.org/10.1007/s00894-021-04989-6
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