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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2023
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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 |
author_sort | Oka, Toshihiko |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-9813685 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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