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A phase retrieval algorithm for triply periodic minimal surface like structures

A method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported. In triply periodic minimal surface like structures, the difference between the maximum and minimum electron...

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Autor principal: Oka, Toshihiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9813685/
https://www.ncbi.nlm.nih.gov/pubmed/36601763
http://dx.doi.org/10.1107/S2053273322010786
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author Oka, Toshihiko
author_facet Oka, Toshihiko
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description A method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported. In triply periodic minimal surface like structures, the difference between the maximum and minimum electron densities tends to be the smallest for the true phase combination among the possible combinations [Oka (2022). Acta Cryst. A78, 430–436]. Using this feature, a new iterative phase retrieval algorithm for structure determination was developed. The algorithm modifies electron densities outside the upper and lower thresholds in the iterative Fourier transformation process with fixed amplitudes for the structure factors, and efficiently searches for the structure with the smallest difference between the maximum and minimum electron densities. The proper structure was determined by this algorithm for all tested data for lyotropic liquid crystal bicontinuous cubic phases and mesoporous silicas. Although some cases required constraints such as the volume fraction for structure determination, more than half could be determined without any constraints, including space groups.
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spelling pubmed-98136852023-01-09 A phase retrieval algorithm for triply periodic minimal surface like structures Oka, Toshihiko Acta Crystallogr A Found Adv Research Papers A method to solve the crystallographic phase problem of materials with triply periodic minimal surface like structures, such as lyotropic liquid crystal bicontinuous cubic phases, is reported. In triply periodic minimal surface like structures, the difference between the maximum and minimum electron densities tends to be the smallest for the true phase combination among the possible combinations [Oka (2022). Acta Cryst. A78, 430–436]. Using this feature, a new iterative phase retrieval algorithm for structure determination was developed. The algorithm modifies electron densities outside the upper and lower thresholds in the iterative Fourier transformation process with fixed amplitudes for the structure factors, and efficiently searches for the structure with the smallest difference between the maximum and minimum electron densities. The proper structure was determined by this algorithm for all tested data for lyotropic liquid crystal bicontinuous cubic phases and mesoporous silicas. Although some cases required constraints such as the volume fraction for structure determination, more than half could be determined without any constraints, including space groups. International Union of Crystallography 2023-01-01 /pmc/articles/PMC9813685/ /pubmed/36601763 http://dx.doi.org/10.1107/S2053273322010786 Text en © Toshihiko Oka 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Oka, Toshihiko
A phase retrieval algorithm for triply periodic minimal surface like structures
title A phase retrieval algorithm for triply periodic minimal surface like structures
title_full A phase retrieval algorithm for triply periodic minimal surface like structures
title_fullStr A phase retrieval algorithm for triply periodic minimal surface like structures
title_full_unstemmed A phase retrieval algorithm for triply periodic minimal surface like structures
title_short A phase retrieval algorithm for triply periodic minimal surface like structures
title_sort phase retrieval algorithm for triply periodic minimal surface like structures
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9813685/
https://www.ncbi.nlm.nih.gov/pubmed/36601763
http://dx.doi.org/10.1107/S2053273322010786
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