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23 items found (0 items not approved), displaying 1 to 10.[First/Prev] 1, 2, 3 [Next/Last]

Instruments / Technical Area	Publication Details	Published
	Ultrasonic cavitation shock wave exfoliation dynamics of 2D materials revealed in situ by MHz XFEL imaging and multiphysics modeling Kang Xiang , Ling Qin , Shi Huang , Hongyuan Song , Vasilii Bazhenov , Sarlota Birnšteinová , Raphael De Wijn , Jayanath C. P. Koliyadu , Faisal H. M. Koua , Adam Round , Ekaterina Round , Abhisakh Sarma , Tokushi Sato , Marcin Sikorski , Yuhe Zhang , Eleni Myrto Asimakopoulou , Pablo Villanueva-Perez , Kyriakos Porfyrakis , Iakovos Tzanakis , Dmitry G. Eskin , Nicole Grobert , Adrian Mancuso , Richard Bean , Patrik Vagovic , Jiawei Mi , Valerio Bellucci Science Advances 11 DOI: 10.1126/sciadv.ady9558 Open Access Show Abstract ▼ Abstract: Using megahertz x-ray free electron laser imaging with x-ray pulses of ~25 femtoseconds and a machine-learning strategy, we have conducted comprehensive in situ imaging studies on the dynamics of cavitation bubble clouds in ultrasound fields at the SPB/SFX beamline of the European XFEL. The research unambiguously revealed the quasi-simultaneous implosion of multiple bubbles and simultaneous collapse of bubble cloud in nanosecond scale and their dynamic impacts onto two-dimensional (2D) materials for layer exfoliation. We have also performed multiphysics modeling to simulate the shock wave emission, propagation, impact, and stresses produced. We elucidated the critical conditions for producing instant or fatigue exfoliation and the effects of bonding strengths and structural defects on the exfoliation rate. The discoveries have filled the long-standing missing knowledge gaps in the underlying physics of exfoliating 2D materials in ultrasound fields, providing a solid theoretical foundation for optimizing and scaling-up operation to produce 2D materials in a much more cost-effective and sustainable way.	Nov 2025
	The single-particle, clusters and biomolecules and serial femtosecond crystallography instrument of the European X-ray Free-Electron Laser: Interaction region downstream at atmospheric pressure (IRD) Adam Round , Pierre Aller , Richard Bean , Johan Bielecki , Agata Butryn , Nicholas E. Devenish , Raphael De Wijn , Thomas Dietze , Katerina Doerner , Fabio Dall'Antonia , Gabriele Giovanetti , Huijong Han , Vincent Hennicke , Chan Kim , Yoonhee Kim , Marco Kloos , Jayanath C. P. Koliyadu , Gabriel Leen , Romain Letrun , Luis Lopez Morillo , Allen M. Orville , Tim Pakendorf , Marco Ramilli , Nadja Reimers , Patrick Reinke , Juan Sanchez-Weatherby , Tokushi Sato , Robin Schubert , Joachim Schulz , Cedric Signe Takem , Marcin Sikorski , Prasad Thute , Fabian Trost , Oleksii Turkot , Patrik Vagovic , Mohammad Vakili , Raul Villanueva Guerrero , Henry N. Chapman , Alke Meents , Serguei Molodtsov , Sakura Pascarelli , Thomas Tschentschera , Adrian Mancuso , Pontus Fischer , Sebastian Guenther Journal Of Synchrotron Radiation 33 DOI: 10.1107/S1600577525008999 Open Access Show Abstract ▼ Abstract: The Single-Particle, Clusters and Biomolecules and Serial Femtosecond Crystallography (SPB/SFX) scientific instrument at the European X-Ray Free-Electron Laser (EuXFEL) became operational with user experiments in September 2017. The unique properties and capabilities of the EuXFEL, enabling megahertz data collection rates, provide more rapid data collection with improved statistics compared with other XFEL facilities. This improves the feasibility of obtaining multiple data points in time-resolved experiments and hence enables the observation of reactions in greater detail (molecular movies). In collaboration with the SFX User Consortium (SFX UC), the SPB/SFX instrument was designed to further increase user access and research outcomes. Focusing the pulses downstream of the first interaction region [described previously (Mancuso et al., 2019)], a second experiment plane is enabled, which allows for greater optimization and more efficient usage of available beam time. Additionally, the SFX UC provided further instrumentation to provide improved capabilities on SPB/SFX. The aim for additional and extended functionality for the second interaction region was to enable sample-efficient data collection at atmospheric pressure in an environment where the sample temperature and humidity can be controlled. This paper describes the extended capabilities of the downstream interaction region of the SPB/SFX instrument and its major components, in particular its X-ray focusing optics, vacuum to atmospheric pressure out-coupling, available sample delivery methods and 2D detector, and the supporting optical laser systems for pump–probe experiments.	Nov 2025
	Pr and Pfr structures of plant phytochrome A Soshichiro Nagano , David Von Stetten , Kaoling Guan , Peng-Yuan Chen , Chen Song , Thomas Barends , Manfred S. Weiss , Christian G. Feiler , Katerina Dörner , Iñaki De Diego Martinez , Robin Schubert , Johan Bielecki , Lea Brings , Huijong Han , Konstantin Kharitonov , Chan Kim , Marco Kloos , Jayanath C. P. Koliyadu , Faisal H. M. Koua , Ekaterina Round , Abhisakh Sarma , Tokushi Sato , Christina Schmidt , Joana Valerio , Agnieszka Wrona , Joachim Schulz , Raphael De Wijn , Romain Letrun , Richard Bean , Adrian Mancuso , Karsten Heyne , Jon Hughes Nature Communications 16 DOI: 10.1038/s41467-025-60738-w Open Access Show Abstract ▼ Abstract: Phytochromes are biliprotein photoreceptors widespread amongst microorganisms and ubiquitous in plants where they control developmental processes as diverse as germination, stem elongation and floral induction through the photoconversion of inactive Pr to the Pfr signalling state. Here we report crystal structures of the chromophore-binding module of soybean phytochrome A, including ~2.2 Å XFEL structures of Pr and Pfr at ambient temperature and high resolution cryogenic structures of Pr. In the Pfr structure, the chromophore is exposed to the medium, the D-ring remaining α-facial following the likely clockwise photoflip. The chromophore shifts within its pocket, while its propionate side chains, their partners as well as three neighbouring tyrosines shift radically. Helices near the chromophore show substantial shifts that might represent components of the light signal. These changes reflect those in bacteriophytochromes despite their quite different signalling mechanisms, implying that fundamental aspects of phytochrome photoactivation have been repurposed for photoregulation in the eukaryotic plant.	Jun 2025
	Real-time analysis of liquid jet sample delivery stability for an X-ray free-electron laser using machine vision Jaydeep Patel , Adam Round , Raphael De Wijn , Mohammad Vakili , Gabriele Giovanetti , Diogo Filipe Monrroy Vilan E Melo , Juncheng E , Marcin Sikorski , Jayanth Koliyadu , Faisal H. M. Koua , Tokushi Sato , Adrian Mancuso , Andrew Peele , Brian Abbey Journal Of Applied Crystallography 57 DOI: 10.1107/S1600576724009853 Open Access Show Abstract ▼ Abstract: Automated evaluation of optical microscopy images of liquid jets, commonly used for sample delivery at X-ray free-electron lasers (XFELs), enables real-time tracking of the jet position and liquid jet hit rates, defined here as the proportion of XFEL pulses intersecting with the liquid jet. This method utilizes machine vision for preprocessing, feature extraction, segmentation and jet detection as well as tracking to extract key physical characteristics (such as the jet angle) from optical microscopy images captured during experiments. To determine the effectiveness of these tools in monitoring jet stability and enhancing sample delivery efficiency, we conducted XFEL experiments with various sample compositions (pure water, buffer and buffer with crystals), nozzle designs and jetting conditions. We integrated our real-time analysis algorithm into the Karabo control system at the European XFEL. The results indicate that the algorithm performs well in monitoring the jet angle and provides a quantitative characterization of liquid jet stability through optical image analysis conducted during experiments.	Dec 2024
I19-Small Molecule Single Crystal Diffraction	Ligand-mediated quantum yield enhancement in 1-D silver organothiolate metal–organic chalcogenolates Mariya Aleksich , Yeongsu Cho , Daniel W. Paley , Maggie C. Willson , Hawi N. Nyiera , Patience A. Kotei , Vanessa Oklejas , David W. Mittan-Moreau , Elyse A. Schriber , Kara Christensen , Ichiro Inoue , Shigeki Owada , Kensuke Tono , Michihiro Sugahara , Satomi Inaba-Inoue , Mohammad Vakili , Christopher J. Milne , Fabio Dallantonia , Dmitry Khakhulin , Fernando Ardana-Lamas , Frederico Lima , Joana Valerio , Huijong Han , Tamires Gallo , Hazem Yousef , Oleksii Turkot , Ivette J. Bermudez Macias , Thomas Kluyver , Philipp Schmidt , Luca Gelisio , Adam R. Round , Yifeng Jiang , Doriana Vinci , Yohei Uemura , Marco Kloos , Adrian P. Mancuso , Mark Warren , Nicholas K. Sauter , Jing Zhao , Tess Smidt , Heather J. Kulik , Sahar Sharifzadeh , Aaron S. Brewster , J. Nathan Hohman Advanced Functional Materials 17 DOI: 10.1002/adfm.202414914 Diamond Proposal Number(s): [35300] Show Abstract ▼ Abstract: X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. The proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.	Dec 2024
	Development of MHz X-ray phase contrast imaging at the European XFEL Jayanath C. P. Koliyadu , Daniel Moško , Eleni Myrto Asimakopoulou , Valerio Bellucci , Šarlota Birnšteinová , Richard Bean , Romain Letrun , Chan Kim , Henry Kirkwood , Gabriele Giovanetti , Nerea Jardon , Janusz Szuba , Trey Guest , Andreas Koch , Jan Grünert , Peter Szeles , Pablo Villanueva-Perez , Fabian Reuter , Claus-Dieter Ohl , Mike Andreas Noack , Francisco Garcia-Moreno , Zuzana Kuglerová-Valdová , Libor Juha , Martin Nikl , Wataru Yashiro , Hitoshi Soyama , Daniel Eakins , Alexander M. Korsunsky , Jozef Ulicny , Alke Meents , Henry N. Chapman , Adrian P. Mancuso , Tokushi Sato , Patrik Vagovic Journal Of Synchrotron Radiation 32 DOI: 10.1107/S160057752400986X Show Abstract ▼ Abstract: We report on recent developments that enable megahertz hard X-ray phase contrast imaging (MHz XPCI) experiments at the Single Particles, Clusters, and Biomolecules and Serial Femtosecond Crystallography (SPB/SFX) instrument of the European XFEL facility (EuXFEL). We describe the technical implementation of the key components, including an MHz fast camera and a modular indirect X-ray microscope system based on fast scintillators coupled through a high-resolution optical microscope, which enable full-field X-ray microscopy with phase contrast of fast and irreversible phenomena. The image quality for MHz XPCI data showed significant improvement compared with a pilot demonstration of the technique using parallel beam illumination, which also allows access to up to 24 keV photon energies at the SPB/SFX instrument of the EuXFEL. With these developments, MHz XPCI was implemented as a new method offered for a broad user community (academic and industrial) and is accessible via standard user proposals. Furthermore, intra-train pulse diagnostics with a high few-micrometre spatial resolution and recording up to 128 images of consecutive pulses in a train at up to 1.1 MHz repetition rate is available upstream of the instrument. Together with the diagnostic camera upstream of the instrument and the MHz XPCI setup at the SPB/SFX instrument, simultaneous two-plane measurements for future beam studies and feedback for machine parameter tuning are now possible.	Nov 2024
	Development of crystal optics for X-ray multi-projection imaging for synchrotron and XFEL sources Valerio Bellucci , Sarlota Birnsteinova , Tokushi Sato , Romain Letrun , Jayanath C. P. Koliyadu , Chan Kim , Gabriele Giovanetti , Carsten Deiter , Liubov Samoylova , Ilia Petrov , Luis Lopez Morillo , Rita Graceffa , Luigi Adriano , Helge Huelsen , Heiko Kollmann , Thu Nhi Tran Calliste , Dusan Korytar , Zdenko Zaprazny , Andrea Mazzolari , Marco Romagnoni , Eleni Myrto Asimakopoulou , Zisheng Yao , Yuhe Zhang , Jozef Ulicny , Alke Meents , Henry N. Chapman , Richard Bean , Adrian Mancuso , Pablo Villanueva-Perez , Patrik Vagovic Journal Of Synchrotron Radiation 31 DOI: 10.1107/S1600577524008488 Open Access Show Abstract ▼ Abstract: X-ray multi-projection imaging (XMPI) is an emerging experimental technique for the acquisition of rotation-free, time-resolved, volumetric information on stochastic processes. The technique is developed for high-brilliance light-source facilities, aiming to address known limitations of state-of-the-art imaging methods in the acquisition of 4D sample information, linked to their need for sample rotation. XMPI relies on a beam-splitting scheme, that illuminates a sample from multiple, angularly spaced viewpoints, and employs fast, indirect, X-ray imaging detectors for the collection of the data. This approach enables studies of previously inaccessible phenomena of industrial and societal relevance such as fractures in solids, propagation of shock waves, laser-based 3D printing, or even fast processes in the biological domain. In this work, we discuss in detail the beam-splitting scheme of XMPI. More specifically, we explore the relevant properties of X-ray splitter optics for their use in XMPI schemes, both at synchrotron insertion devices and XFEL facilities. Furthermore, we describe two distinct XMPI schemes, designed to faciliate large samples and complex sample environments. Finally, we present experimental proof of the feasibility of MHz-rate XMPI at the European XFEL. This detailed overview aims to state the challenges and the potential of XMPI and act as a stepping stone for future development of the technique.	Nov 2024
	Computational study of diffraction image formation from XFEL irradiated single ribosome molecule Michal Stransky , Juncheng E , Zoltan Jurek , Robin Santra , Richard Bean , Beata Ziaja , Adrian P. Mancuso Scientific Reports 14 DOI: 10.1038/s41598-024-61314-w Open Access Show Abstract ▼ Abstract: Single particle imaging at atomic resolution is perhaps one of the most desired goals for ultrafast X-ray science with X-ray free-electron lasers. Such a capability would create great opportunity within the biological sciences, as high-resolution structural information of biosamples that may not crystallize is essential for many research areas therein. In this paper, we report on a comprehensive computational study of diffraction image formation during single particle imaging of a macromolecule, containing over one hundred thousand non-hydrogen atoms. For this study, we use a dedicated simulation framework, SIMEX, available at the European XFEL facility. Our results demonstrate the full feasibility of computational single-particle imaging studies for biological samples of realistic size. This finding is important as it shows that the SIMEX platform can be used for simulations to inform relevant single-particle-imaging experiments and help to establish optimal parameters for these experiments. This will enable more focused and more efficient single-particle-imaging experiments at XFEL facilities, making the best use of the resource-intensive XFEL operation.	May 2024
	MolDStruct : Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics Ibrahim Dawod , Sebastian Cardoch , Tomas André , Emiliana De Santis , Juncheng E , Adrian P. Mancuso , Carl Caleman , Nicusor Timneanu The Journal Of Chemical Physics 160 DOI: 10.1063/5.0197225 Open Access Show Abstract ▼ Abstract: We describe a method to compute photon–matter interaction and atomic dynamics with x-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically determined based on changes to their electronic occupations and the formation of a free electron cloud created from the irradiation of photons in the x-ray spectrum. The rapid transition from neutral solid matter to dense plasma phase allows the use of screened potentials, reducing the number of non-bonded interactions. In combination with parallelization through domain decomposition, the hybrid code handles large-scale molecular dynamics and ionization. This method is applicable for large enough samples (solids, liquids, proteins, viruses, atomic clusters, and crystals) that, when exposed to an x-ray laser pulse, turn into a plasma in the first few femtoseconds of the interaction. We present four examples demonstrating the applicability of the method. We investigate the non-thermal heating and scattering of bulk water and damage-induced dynamics of a protein crystal using an x-ray pump–probe scheme. In both cases, we compare to the experimental data. For single particle imaging, we simulate the ultrafast dynamics of a methane cluster exposed to a femtosecond x-ray laser. In the context of coherent diffractive imaging, we study the fragmentation as given by an x-ray pump–probe setup to understand the evolution of radiation damage in the time range of hundreds of femtoseconds.	May 2024
	Theoretical studies of anisotropic melting of ice induced by ultrafast nonthermal heating Ibrahim Dawod , Kajwal Patra , Sebastian Cardoch , H. Olof Jönsson , Jonas A. Sellberg , Andrew V. Martin , Jack Binns , Oscar Grånäs , Adrian P. Mancuso , Carl Caleman , Nicusor Timneanu Acs Physical Chemistry Au DOI: 10.1021/acsphyschemau.3c00072 Open Access Show Abstract ▼ Abstract: Water and ice are routinely studied with X-rays to reveal their diverse structures and anomalous properties. We employ a hybrid collisional-radiative/molecular-dynamics method to explore how femtosecond X-ray pulses interact with hexagonal ice. We find that ice makes a phase transition into a crystalline plasma where its initial structure is maintained up to tens of femtoseconds. The ultrafast melting process occurs anisotropically, where different geometric configurations of the structure melt on different time scales. The transient state and anisotropic melting of crystals can be captured by X-ray diffraction, which impacts any study of crystalline structures probed by femtosecond X-ray lasers.	May 2024

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