Structural Dynamics-Us最新文献_第2页

High energy electron diffraction instrument with tunable camera length. 相机长度可调的高能电子衍射仪。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-03-25 eCollection Date: 2024-03-01 DOI: 10.1063/4.0000240

P Denham, Y Yang, V Guo, A Fisher, X Shen, T Xu, R J England, R K Li, P Musumeci

{"title":"High energy electron diffraction instrument with tunable camera length.","authors":"P Denham, Y Yang, V Guo, A Fisher, X Shen, T Xu, R J England, R K Li, P Musumeci","doi":"10.1063/4.0000240","DOIUrl":"10.1063/4.0000240","url":null,"abstract":"Ultrafast electron diffraction (UED) stands as a powerful technique for real-time observation of structural dynamics at the atomic level. In recent years, the use of MeV electrons from radio frequency guns has been widely adopted to take advantage of the relativistic suppression of the space charge effects that otherwise limit the temporal resolution of the technique. Nevertheless, there is not a clear choice for the optimal energy for a UED instrument. Scaling to beam energies higher than a few MeV does pose significant technical challenges, mainly related to the inherent increase in diffraction camera length associated with the smaller Bragg angles. In this study, we report a solution by using a compact post-sample magnetic optical system to magnify the diffraction pattern from a crystal Au sample illuminated by an 8.2 MeV electron beam. Our method employs, as one of the lenses of the optical system, a triplet of compact, high field gradients (>500 T/m), small-gap (3.5 mm) Halbach permanent magnet quadrupoles. Shifting the relative position of the quadrupoles, we demonstrate tuning the magnification by more than a factor of two, a 6× improvement in camera length, and reciprocal space resolution better than 0.1 Å-1 in agreement with beam transport simulations.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10965247/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140295048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Conformational dynamics of adenylate kinase in crystals. 晶体中腺苷酸激酶的构象动力学。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-02-21 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000205

Junhyung Kim, Sojin Moon, Tod D Romo, Yifei Yang, Euiyoung Bae, George N Phillips

引用次数: 0

Advanced manufacturing provides tailor-made solutions for crystallography with x-ray free-electron lasers. 先进的制造技术为使用 X 射线自由电子激光器进行晶体学研究提供量身定制的解决方案。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-02-21 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000229

Lars Paulson, Sankar Raju Narayanasamy, Megan L Shelby, Matthias Frank, Martin Trebbin

{"title":"Advanced manufacturing provides tailor-made solutions for crystallography with x-ray free-electron lasers.","authors":"Lars Paulson, Sankar Raju Narayanasamy, Megan L Shelby, Matthias Frank, Martin Trebbin","doi":"10.1063/4.0000229","DOIUrl":"10.1063/4.0000229","url":null,"abstract":"Serial crystallography at large facilities, such as x-ray free-electron lasers and synchrotrons, evolved as a powerful method for the high-resolution structural investigation of proteins that are critical for human health, thus advancing drug discovery and novel therapies. However, a critical barrier to successful serial crystallography experiments lies in the efficient handling of the protein microcrystals and solutions at microscales. Microfluidics are the obvious approach for any high-throughput, nano-to-microliter sample handling, that also requires design flexibility and rapid prototyping to deal with the variable shapes, sizes, and density of crystals. Here, we discuss recent advances in polymer 3D printing for microfluidics-based serial crystallography research and present a demonstration of emerging, large-scale, nano-3D printing approaches leading into the future of 3D sample environment and delivery device fabrication from liquid jet gas-dynamic virtual nozzles devices to fixed-target sample environment technology.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10883715/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139933675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Raw diffraction data and reproducibility. 原始衍射数据和重现性。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-02-14 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000232

Loes M J Kroon-Batenburg, Matthew P Lightfoot, Natalie T Johnson, John R Helliwell

{"title":"Raw diffraction data and reproducibility.","authors":"Loes M J Kroon-Batenburg, Matthew P Lightfoot, Natalie T Johnson, John R Helliwell","doi":"10.1063/4.0000232","DOIUrl":"10.1063/4.0000232","url":null,"abstract":"In recent years, there has been a major expansion in digital storage capability for hosting raw diffraction datasets. Naturally, the question has now arisen as to the benefits and costs for the preservation of such raw, i.e., experimental diffraction datasets. We describe the consultations made of the global structural chemistry, i.e., chemical crystallography community from the points of view of the International Union of Crystallography (IUCr) Committee on Data, of which JRH was the Chair until very recently, and the IUCrData Raw Data Letters initiative, for which LKB is the Main Editor. The monitoring by the CCDC of CSD depositions which cite the digital object identifiers of raw diffraction datasets provides interesting statistics by probe (x-ray, neutron, or electron) and by home lab vs central facility. Clearly, a better understanding of the reproducibility of current analysis procedures is at hand. Policies for publication requiring raw data have been updated in IUCr Journals for macromolecular crystallography, namely, that raw data should be made available for a new crystal structure or a new method as well as the wwPDB deposition. For chemical crystallography, such a step requiring raw data archiving has not yet been recommended by the IUCr Commission on Structural Chemistry.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10869167/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139742324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Coherent acoustic phonons in a coupled hexagonal boron nitride-graphite heterostructure. 耦合六方氮化硼-石墨异质结构中的相干声子。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-02-14 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000228

Arne Ungeheuer, Nora Bach, Mashood T Mir, Ahmed S Hassanien, Lukas Nöding, Thomas Baumert, Sascha Schäfer, Arne Senftleben

引用次数: 0

Phase field crystal models with applications to laser deposition: A review. 应用于激光沉积的相场晶体模型：综述。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-01-31 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000226

Duncan Burns, Nikolas Provatas, Martin Grant

{"title":"Phase field crystal models with applications to laser deposition: A review.","authors":"Duncan Burns, Nikolas Provatas, Martin Grant","doi":"10.1063/4.0000226","DOIUrl":"10.1063/4.0000226","url":null,"abstract":"In this article, we address the application of phase field crystal (PFC) theory, a hybrid atomistic-continuum approach, for modeling nanostructure kinetics encountered in laser deposition. We first provide an overview of the PFC methodology, highlighting recent advances to incorporate phononic and heat transport mechanisms. To simulate laser heating, energy is deposited onto a number of polycrystalline, two-dimensional samples through the application of initial stochastic fluctuations. We first demonstrate the ability of the model to simulate plasticity and recrystallization events that follow laser heating in the isothermal limit. Importantly, we also show that sufficient kinetic energy can cause voiding, which serves to suppress shock propagation. We subsequently employ a newly developed thermo-density PFC theory, coined thermal field crystal (TFC), to investigate laser heating of polycrystalline samples under non-isothermal conditions. We observe that the latent heat of transition associated with ordering can lead to long lasting metastable structures and defects, with a healing rate linked to the thermal diffusion. Finally, we illustrate that the lattice temperature simulated by the TFC model is in qualitative agreement with predictions of conventional electron-phonon two-temperature models. We expect that our new TFC formalism can be useful for predicting transient structures that result from rapid laser heating and re-solidification processes.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10869171/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139742323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Relativistic ultrafast electron diffraction at high repetition rates. 高重复率的相对论超快电子衍射。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-12-04 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000203

K M Siddiqui, D B Durham, F Cropp, F Ji, S Paiagua, C Ophus, N C Andresen, L Jin, J Wu, S Wang, X Zhang, W You, M Murnane, M Centurion, X Wang, D S Slaughter, R A Kaindl, P Musumeci, A M Minor, D Filippetto

{"title":"Relativistic ultrafast electron diffraction at high repetition rates.","authors":"K M Siddiqui, D B Durham, F Cropp, F Ji, S Paiagua, C Ophus, N C Andresen, L Jin, J Wu, S Wang, X Zhang, W You, M Murnane, M Centurion, X Wang, D S Slaughter, R A Kaindl, P Musumeci, A M Minor, D Filippetto","doi":"10.1063/4.0000203","DOIUrl":"10.1063/4.0000203","url":null,"abstract":"The ability to resolve the dynamics of matter on its native temporal and spatial scales constitutes a key challenge and convergent theme across chemistry, biology, and materials science. The last couple of decades have witnessed ultrafast electron diffraction (UED) emerge as one of the forefront techniques with the sensitivity to resolve atomic motions. Increasingly sophisticated UED instruments are being developed that are aimed at increasing the beam brightness in order to observe structural signatures, but so far they have been limited to low average current beams. Here, we present the technical design and capabilities of the HiRES (High Repetition-rate Electron Scattering) instrument, which blends relativistic electrons and high repetition rates to achieve orders of magnitude improvement in average beam current compared to the existing state-of-the-art instruments. The setup utilizes a novel electron source to deliver femtosecond duration electron pulses at up to MHz repetition rates for UED experiments. Instrument response function of sub-500 fs is demonstrated with < 100 fs time resolution targeted in future. We provide example cases of diffraction measurements on solid-state and gas-phase samples, including both micro- and nanodiffraction (featuring 100 nm beam size) modes, which showcase the potential of the instrument for novel UED experiments.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2023-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10697722/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138499779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Photodiode-based time zero determination for ultrafast electron microscopy. 用于超快电子显微镜的基于光电二极管的时间零点测定。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-06 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000218

S T Kempers, S Borrelli, E R Kieft, H A van Doorn, P H A Mutsaers, O J Luiten

引用次数: 0

A Δ-learning strategy for interpretation of spectroscopic observables. 用于解释光谱可观察性的Δ-学习策略。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-06 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000215

Luke Watson, Thomas Pope, Raphael M Jay, Ambar Banerjee, Philippe Wernet, Thomas J Penfold

{"title":"A Δ-learning strategy for interpretation of spectroscopic observables.","authors":"Luke Watson, Thomas Pope, Raphael M Jay, Ambar Banerjee, Philippe Wernet, Thomas J Penfold","doi":"10.1063/4.0000215","DOIUrl":"10.1063/4.0000215","url":null,"abstract":"Accurate computations of experimental observables are essential for interpreting the high information content held within x-ray spectra. However, for complicated systems this can be difficult, a challenge compounded when dynamics becomes important owing to the large number of calculations required to capture the time-evolving observable. While machine learning architectures have been shown to represent a promising approach for rapidly predicting spectral lineshapes, achieving simultaneously accurate and sufficiently comprehensive training data is challenging. Herein, we introduce Δ-learning for x-ray spectroscopy. Instead of directly learning the structure-spectrum relationship, the Δ-model learns the structure dependent difference between a higher and lower level of theory. Consequently, once developed these models can be used to translate spectral shapes obtained from lower levels of theory to mimic those corresponding to higher levels of theory. Ultimately, this achieves accurate simulations with a much reduced computational burden as only the lower level of theory is computed, while the model can instantaneously transform this to a spectrum equivalent to a higher level of theory. Our present model, demonstrated herein, learns the difference between TDDFT(BLYP) and TDDFT(B3LYP) spectra. Its effectiveness is illustrated using simulations of Rh L3-edge spectra tracking the C-H activation of octane by a cyclopentadienyl rhodium carbonyl complex.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10629969/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71522979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles. 解开光激发ZnO纳米颗粒中电子和空穴的演化。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-03 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000204

Christopher J Milne, Natalia Nagornova, Thomas Pope, Hui-Yuan Chen, Thomas Rossi, Jakub Szlachetko, Wojciech Gawelda, Alexander Britz, Tim B van Driel, Leonardo Sala, Simon Ebner, Tetsuo Katayama, Stephen H Southworth, Gilles Doumy, Anne Marie March, C Stefan Lehmann, Melanie Mucke, Denys Iablonskyi, Yoshiaki Kumagai, Gregor Knopp, Koji Motomura, Tadashi Togashi, Shigeki Owada, Makina Yabashi, Martin M Nielsen, Marek Pajek, Kiyoshi Ueda, Rafael Abela, Thomas J Penfold, Majed Chergui

{"title":"Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles.","authors":"Christopher J Milne, Natalia Nagornova, Thomas Pope, Hui-Yuan Chen, Thomas Rossi, Jakub Szlachetko, Wojciech Gawelda, Alexander Britz, Tim B van Driel, Leonardo Sala, Simon Ebner, Tetsuo Katayama, Stephen H Southworth, Gilles Doumy, Anne Marie March, C Stefan Lehmann, Melanie Mucke, Denys Iablonskyi, Yoshiaki Kumagai, Gregor Knopp, Koji Motomura, Tadashi Togashi, Shigeki Owada, Makina Yabashi, Martin M Nielsen, Marek Pajek, Kiyoshi Ueda, Rafael Abela, Thomas J Penfold, Majed Chergui","doi":"10.1063/4.0000204","DOIUrl":"10.1063/4.0000204","url":null,"abstract":"The evolution of charge carriers in photoexcited room temperature ZnO nanoparticles in solution is investigated using ultrafast ultraviolet photoluminescence spectroscopy, ultrafast Zn K-edge absorption spectroscopy, and ab initio molecular dynamics (MD) simulations. The photoluminescence is excited at 4.66 eV, well above the band edge, and shows that electron cooling in the conduction band and exciton formation occur in <500 fs, in excellent agreement with theoretical predictions. The x-ray absorption measurements, obtained upon excitation close to the band edge at 3.49 eV, are sensitive to the migration and trapping of holes. They reveal that the 2 ps transient largely reproduces the previously reported transient obtained at 100 ps time delay in synchrotron studies. In addition, the x-ray absorption signal is found to rise in ∼1.4 ps, which we attribute to the diffusion of holes through the lattice prior to their trapping at singly charged oxygen vacancies. Indeed, the MD simulations show that impulsive trapping of holes induces an ultrafast expansion of the cage of Zn atoms in <200 fs, followed by an oscillatory response at a frequency of ∼100 cm-1, which corresponds to a phonon mode of the system involving the Zn sub-lattice.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10628992/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71522980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0