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1. Combining Brillouin spectroscopy and machine learned interatomic potentials to probe mechanical properties of metal organic frameworks

Author

Lindner, Florian P., Strasser, Nina, Schultze, Martin, Wieser, Sandro, Slugovc, Christian, Elsayad, Kareem, Koski, Kristie J., Zojer, Egbert, and Czibula, Caterina

Subjects
Condensed Matter - Materials Science
Abstract

The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly complex materials like MOFs. In the present contribution, we apply this technique to study a newly synthesized MOF-type material, referred to as GUT2. We show that when combining the experiments with state-of-the-art simulations of elastic properties and phonon bands (based on machine-learned force fields and dispersion-corrected density-functional theory). This provides a comprehensive understanding of the experimental signals, which are correlated with the longitudinal and transverse sound velocities. Moreover, even when dealing with comparably small single crystals, which limit the range of accessible experimental data, combining the insights from simulations and experiments allows the determination of approximate values for the components of the elastic tensor of the studied material.

Published
2024

3. ��Nie werde ich diese Nacht vergessen, [���]�� It���s a Podcast ��� Erinnerungskultur im Religionsunterricht neu erleben

Author

Babic, Matthias, Maitereth, Juliane, and Strasser, Nina-Marie

Abstract

Diese eindr��ckliche Stelle aus Elie Wiesels Nacht dient als Einstieg f��r eine Unterrichtseinheit zum Thema Erinnerungskultur. Erinnerungskultur befindet sich im Wandel und muss deshalb immer wieder neu gestaltet und differenziert werden. Das Verstummen der Zeitzeugen verst��rkt die Relevanz, neue Medien und Methoden zu finden, mithilfe derer ein aktives Erinnerungslernen erm��glicht wird. Ein Lebensweltbezug zu den Sch��ler_innen ist elementar, um ein eigenst��ndiges Interesse und Handeln der Lernenden zu f��rdern. F��r den vorliegenden Unterrichtsentwurf wurde das digitale Medium Podcast gew��hlt. Seit ein paar Jahren liegen Podcasts voll im Trend, diverse Influencer_innen betreiben mittlerweile ein solches Format. Die mal mehr, mal weniger langen Folgen finden eine breite H��rerschaft und werden auf dem Weg zur Schule, in der Badewanne oder auch vor dem Einschlafen geh��rt. Podcasts k��nnen jedoch nicht nur der reinen Unterhaltung dienen, sondern auch sachliche und informative Inhalte behandeln. Viele Podcastbetreiber greifen aktuelle Themen auf oder machen beispielsweise auf Missst��nde in unserer Zeit und Gesellschaft aufmerksam. Im Blick auf erinnerungsgeleitete Lehr-Lern-Prozesse vermag dieses Medium, den Spagat zwischen Gegenwart und Vergangenheit ��� und konkret innerhalb dieser Unterrichtseinheit ��� zwischen den Sch��ler_innen selbst und der Person Elie Wiesel zu ��berbr��cken. [...], Zeitschrift f��r christlich-j��dische Begegnung im Kontext, Nr. 03 (2021): Hannah Arendt. Ihr Denken, unsere Gegenwart

Published
2021
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7. The seventh blind test of crystal structure prediction: structure ranking methods.

Author

Hunnisett LM, Francia N, Nyman J, Abraham NS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Beran GJO, Bhardwaj RM, Bianco R, Bis JA, Boese AD, Bramley J, Braun DE, Butler PWV, Cadden J, Carino S, Červinka C, Chan EJ, Chang C, Clarke SM, Coles SJ, Cook CJ, Cooper RI, Darden T, Day GM, Deng W, Dietrich H, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Galanakis N, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hoja J, Hone J, Hong R, Hušák M, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Klimeš J, Kostková V, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Lončarić I, Lubach JW, Ludík J, Maryewski AA, Marom N, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mladineo B, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Parkin S, Parunov A, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Sasikumar K, Sekharan S, Shankland K, Shi B, Shi X, Shinohara K, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan L, Tang K, Tarczynski F, Taylor CR, Tkatchenko A, Touš P, Tuckerman ME, Unzueta PA, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Y, Yang Z, Yonemochi E, Yue X, Zeng Q, Zhou T, Zhou Y, Zubatyuk R, and Cole JC

Abstract

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol -1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases., (open access.)

Published
2024
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8. The seventh blind test of crystal structure prediction: structure generation methods.

Author

Hunnisett LM, Nyman J, Francia N, Abraham NS, Adjiman CS, Aitipamula S, Alkhidir T, Almehairbi M, Anelli A, Anstine DM, Anthony JE, Arnold JE, Bahrami F, Bellucci MA, Bhardwaj RM, Bier I, Bis JA, Boese AD, Bowskill DH, Bramley J, Brandenburg JG, Braun DE, Butler PWV, Cadden J, Carino S, Chan EJ, Chang C, Cheng B, Clarke SM, Coles SJ, Cooper RI, Couch R, Cuadrado R, Darden T, Day GM, Dietrich H, Ding Y, DiPasquale A, Dhokale B, van Eijck BP, Elsegood MRJ, Firaha D, Fu W, Fukuzawa K, Glover J, Goto H, Greenwell C, Guo R, Harter J, Helfferich J, Hofmann DWM, Hoja J, Hone J, Hong R, Hutchison G, Ikabata Y, Isayev O, Ishaque O, Jain V, Jin Y, Jing A, Johnson ER, Jones I, Jose KVJ, Kabova EA, Keates A, Kelly PF, Khakimov D, Konstantinopoulos S, Kuleshova LN, Li H, Lin X, List A, Liu C, Liu YM, Liu Z, Liu ZP, Lubach JW, Marom N, Maryewski AA, Matsui H, Mattei A, Mayo RA, Melkumov JW, Mohamed S, Momenzadeh Abardeh Z, Muddana HS, Nakayama N, Nayal KS, Neumann MA, Nikhar R, Obata S, O'Connor D, Oganov AR, Okuwaki K, Otero-de-la-Roza A, Pantelides CC, Parkin S, Pickard CJ, Pilia L, Pivina T, Podeszwa R, Price AJA, Price LS, Price SL, Probert MR, Pulido A, Ramteke GR, Rehman AU, Reutzel-Edens SM, Rogal J, Ross MJ, Rumson AF, Sadiq G, Saeed ZM, Salimi A, Salvalaglio M, Sanders de Almada L, Sasikumar K, Sekharan S, Shang C, Shankland K, Shinohara K, Shi B, Shi X, Skillman AG, Song H, Strasser N, van de Streek J, Sugden IJ, Sun G, Szalewicz K, Tan BI, Tan L, Tarczynski F, Taylor CR, Tkatchenko A, Tom R, Tuckerman ME, Utsumi Y, Vogt-Maranto L, Weatherston J, Wilkinson LJ, Willacy RD, Wojtas L, Woollam GR, Yang Z, Yonemochi E, Yue X, Zeng Q, Zhang Y, Zhou T, Zhou Y, Zubatyuk R, and Cole JC

Abstract

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures., (open access.)

Published
2024
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