Structural Dynamics-Us最新文献_第9页

Quasielastic neutron scattering study on proton dynamics assisted by water and ammonia molecules confined in MIL-53. 对限制在 MIL-53 中的水和氨分子辅助质子动力学的准弹性中子散射研究。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-10-12 eCollection Date: 2021-09-01 DOI: 10.1063/4.0000122

Satoshi Miyatsu, Maiko Kofu, Akihito Shigematsu, Teppei Yamada, Hiroshi Kitagawa, Wiebke Lohstroh, Giovanna Simeoni, Madhusudan Tyagi, Osamu Yamamuro

{"title":"Quasielastic neutron scattering study on proton dynamics assisted by water and ammonia molecules confined in MIL-53.","authors":"Satoshi Miyatsu, Maiko Kofu, Akihito Shigematsu, Teppei Yamada, Hiroshi Kitagawa, Wiebke Lohstroh, Giovanna Simeoni, Madhusudan Tyagi, Osamu Yamamuro","doi":"10.1063/4.0000122","DOIUrl":"10.1063/4.0000122","url":null,"abstract":"Dynamics of water and other small molecules confined in nanoporous materials is one of the current topics in condensed matter physics. One popular host material is a benzenedicarboxylate-bridging metal (III) complex abbreviated to MIL-53, whose chemical formula is M(OH)[C6H2(CO2)2R2] where M = Cr, Al, Fe and R = H, OH, NH2, COOH. These materials absorb not only water but also ammonia molecules. We have measured the quasi-elastic neutron scattering of MIL-53(Fe)-(COOH)2·2H2O and MIL-53(Fe)-(COOH)2·3NH3 which have full guest occupancy and exhibit the highest proton conductivity in the MIL-53 family. In a wide relaxation time region (τ = 10-12-10-8 s), two relaxations with Arrhenius temperature dependence were found in each sample. It is of interest that their activation energies are smaller than those of bulk H2O and NH3 liquids. The momentum transfer dependence of the relaxation time and the temperature dependence of the relaxation intensity suggest that the proton conduction is due to the Grotthuss mechanism with thermally excited H2O and NH3 molecules.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2021-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8514252/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39527178","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

Anisotropic terahertz transmission induced by the external magnetic field in La_0.67Ca_0.33MnO₃ film. La0.67Ca0.33MnO3薄膜磁场诱导的各向异性太赫兹传输。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-10-05 eCollection Date: 2021-09-01 DOI: 10.1063/4.0000123

Hongying Mei, Peng Zhang, Shile Zhang, Ruxian Yao, Haizi Yao, Feng Chen, Zhenyou Wang, Fuhai Su

{"title":"Anisotropic terahertz transmission induced by the external magnetic field in La0.67Ca0.33MnO3 film.","authors":"Hongying Mei, Peng Zhang, Shile Zhang, Ruxian Yao, Haizi Yao, Feng Chen, Zhenyou Wang, Fuhai Su","doi":"10.1063/4.0000123","DOIUrl":"https://doi.org/10.1063/4.0000123","url":null,"abstract":"A systemic investigation of the terahertz (THz) transmission of La0.67Ca0.33MnO3 film on the (001)-oriented NdGaO3 substrate under external magnetic field and low temperature have been performed. The significant THz absorption difference between the out-of-plane and the in-plane magnetic field direction is observed, which is consistent with the electrical transport measurement using the standard four-probe technique. Furthermore, we find that the complex THz conductivities can be reproduced in terms of the Drude Smith equation as the magnetic field is perpendicular to the film plane, whereas it deviates from this model when the in-plane magnetic field is applied. We suggest that such anisotropies in THz transport dynamics have close correspondences with the phase separation and anisotropic magnetoresistance effects in the perovskite-structured manganites. Our work demonstrates that the THz time-domain spectroscopy (TDS) can be an effective non-contact method for studying the magneto-transport properties of the perovskite-structured manganites.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8494497/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39504298","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

Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations. 用经典和恒温环聚合物分子动力学模拟比较研究去质子化丝氨酸的红外光谱。

IF 2.3 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-09-14 eCollection Date: 2021-09-01 DOI: 10.1063/4.0000124

V S Sandeep Inakollu, Haibo Yu

{"title":"Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations.","authors":"V S Sandeep Inakollu, Haibo Yu","doi":"10.1063/4.0000124","DOIUrl":"10.1063/4.0000124","url":null,"abstract":"Here we report the vibrational spectra of deprotonated serine calculated from the classical molecular dynamics (MD) simulations and thermostated ring-polymer molecular dynamics (TRPMD) simulation with third-order density-functional tight-binding. In our earlier study [Inakollu and Yu, \"A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function,\" J. Comput. Chem. 39, 2067 (2018)] of deprotonated serine, we observed a significant difference in the vibrational spectra with the classical MD simulations compared to the infrared multiple photon dissociation spectra. It was postulated that this is due to neglecting the nuclear quantum effects (NQEs). In this work, NQEs are considered in spectral calculation using the TRPMD simulations. With the help of potential of mean force calculations, the conformational space of deprotonated serine is analyzed and used to understand the difference in the spectra of classical MD and TRPMD simulations at 298.15 and 100 K. The high-frequency vibrational bands in the spectra are characterized using Fourier transform localized vibrational mode (FT-νN AC) and interatomic distance histograms. At room temperature, the quantum effects are less significant, and the free energy profiles in the classical MD and the TRPMD simulations are very similar. However, the hydrogen bond between the hydroxyl-carboxyl bond is slightly stronger in TRPMD simulations. At 100 K, the quantum effects are more prominent, especially in the 2600-3600 cm-1, and the free energy profile slightly differs between the classical MD and TRPMD simulations. Using the FT-νN AC and the interatomic distance histograms, the high-frequency vibrational bands are discussed in detail.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2021-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8443303/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39458901","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

Investigations of structural and dynamical mechanisms of ice formation regulated by graphene oxide nanosheets. 氧化石墨烯纳米片调控冰形成的结构和动力学机制研究。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-09-14 eCollection Date: 2021-09-01 DOI: 10.1063/4.0000111

Shengkai Zhang, Jingjing Han, Xiang Luo, Zhixin Wang, Xudong Gu, Na Li, Nicolas R de Souza, Victoria Garcia Sakai, Xiang-Qiang Chu

{"title":"Investigations of structural and dynamical mechanisms of ice formation regulated by graphene oxide nanosheets.","authors":"Shengkai Zhang, Jingjing Han, Xiang Luo, Zhixin Wang, Xudong Gu, Na Li, Nicolas R de Souza, Victoria Garcia Sakai, Xiang-Qiang Chu","doi":"10.1063/4.0000111","DOIUrl":"https://doi.org/10.1063/4.0000111","url":null,"abstract":"Recent research indicates that graphene oxide (GO) nanosheets can be used to regulate ice formation by controlling critical ice nucleus growth in water at supercooling temperatures. In addition, the study of ice formation mechanisms regulated by GO nanosheets, a good model system for antifreeze proteins (AFPs), will shed light on how AFPs regulate ice formation in nature. In this work, time-resolved small-angle x-ray scattering (TR-SAXS) and quasi-elastic neutron scattering (QENS) experiments were carried out to investigate the structural and dynamical mechanisms of ice formation regulated by GO nanosheets. Strikingly, a transient intermediate state was observed in TR-SAXS experiments that only exists in the aqueous dispersions with a larger GO size (11 nm). This serves as evidence that the size of GO is critical for regulating ice formation. Elastic neutron scattering results indicate that ice is formed in all samples and thermal hysteresis occurs in GO aqueous dispersions in both H2O and D2O. The structural and dynamics information about water molecules in GO, extracted from QENS, reveals different dynamical behaviors of water molecules in GO aqueous dispersions when approaching the ice formation temperature.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2021-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8443304/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39438364","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: 4

Erratum: Publisher's Note: "Laser-induced electron diffraction of the ultrafast umbrella motion in ammonia" [Struct. Dyn. 8, 014301 (2021)]. 勘误:出版者注:“氨中超快伞形运动的激光诱导电子衍射”[结构]。中国生物医学工程学报，2016,30(5):391 - 391。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-08-31 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000117

B Belsa, K Amini, X Liu, A Sanchez, T Steinle, J Steinmetzer, A T Le, R Moshammer, T Pfeifer, J Ullrich, R Moszynski, C D Lin, S Gräfe, J Biegert

引用次数: 0

High spatial coherence and short pulse duration revealed by the Hanbury Brown and Twiss interferometry at the European XFEL. 高空间相干性和短脉冲持续时间揭示了汉伯里布朗和Twiss干涉测量在欧洲的XFEL。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-08-23 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000127

Ruslan Khubbutdinov, Natalia Gerasimova, Giuseppe Mercurio, Dameli Assalauova, Jerome Carnis, Luca Gelisio, Loïc Le Guyader, Alexandr Ignatenko, Young Yong Kim, Benjamin E Van Kuiken, Ruslan P Kurta, Dmitry Lapkin, Martin Teichmann, Alexander Yaroslavtsev, Oleg Gorobtsov, Alexey P Menushenkov, Matthias Scholz, Andreas Scherz, Ivan A Vartanyants

{"title":"High spatial coherence and short pulse duration revealed by the Hanbury Brown and Twiss interferometry at the European XFEL.","authors":"Ruslan Khubbutdinov, Natalia Gerasimova, Giuseppe Mercurio, Dameli Assalauova, Jerome Carnis, Luca Gelisio, Loïc Le Guyader, Alexandr Ignatenko, Young Yong Kim, Benjamin E Van Kuiken, Ruslan P Kurta, Dmitry Lapkin, Martin Teichmann, Alexander Yaroslavtsev, Oleg Gorobtsov, Alexey P Menushenkov, Matthias Scholz, Andreas Scherz, Ivan A Vartanyants","doi":"10.1063/4.0000127","DOIUrl":"https://doi.org/10.1063/4.0000127","url":null,"abstract":"Second-order intensity interferometry was employed to study the spatial and temporal properties of the European X-ray Free-Electron Laser (EuXFEL). Measurements were performed at the soft x-ray Self-Amplified Spontaneous Emission (SASE3) undulator beamline at a photon energy of 1.2 keV in the Self-Amplified Spontaneous Emission (SASE) mode. Two high-power regimes of the SASE3 undulator settings, i.e., linear and quadratic undulator tapering at saturation, were studied in detail and compared with the linear gain regime. The statistical analysis showed an exceptionally high degree of spatial coherence up to 90% for the linear undulator tapering. Analysis of the measured data in spectral and spatial domains provided an average pulse duration of about 10 fs in our measurements. The obtained results will be valuable for the experiments requiring and exploiting short pulse duration and utilizing high coherence properties of the EuXFEL.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2021-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8384452/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39379941","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: 9

Using the photoinduced L ₃ resonance shift in Fe and Ni as time reference for ultrafast experiments at low flux soft x-ray sources. 将铁和镍的光诱导 L 3 共振位移作为低通量软 X 射线源超快实验的时间参考。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-08-05 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000108

Somnath Jana, Shreyas Muralidhar, Johan Åkerman, Christian Schüßler-Langeheine, Niko Pontius

引用次数: 0

Fluorescence intensity correlation imaging with high spatial resolution and elemental contrast using intense x-ray pulses. 荧光强度相关成像与高空间分辨率和元素对比度使用强x射线脉冲。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-07-29 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000105

Phay J Ho, Christopher Knight, Linda Young

引用次数: 3

Noninvasive time-sorting in radio frequency-compressed ultrafast electron diffraction. 射频压缩超快电子衍射中的无创时间排序。

IF 2.3 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-07-23 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000113

Lingrong Zhao, Jun Wu, Zhe Wang, Heng Tang, Xiao Zou, Tao Jiang, Pengfei Zhu, Dao Xiang, Jie Zhang

{"title":"Noninvasive time-sorting in radio frequency-compressed ultrafast electron diffraction.","authors":"Lingrong Zhao, Jun Wu, Zhe Wang, Heng Tang, Xiao Zou, Tao Jiang, Pengfei Zhu, Dao Xiang, Jie Zhang","doi":"10.1063/4.0000113","DOIUrl":"10.1063/4.0000113","url":null,"abstract":"We demonstrate a noninvasive time-sorting method for ultrafast electron diffraction (UED) experiments with radio frequency (rf)-compressed electron beams. We show that electron beam energy and arrival time at the sample after the rf compression are strongly correlated, such that the arrival time jitter may be corrected through the measurement of the beam energy. The method requires minimal change to the infrastructure of most of the UED machines and is applicable to both keV and MeV UED. In our experiment with ∼3 MeV beam, the timing jitter after the rf compression is corrected with a 35-fs root mean square (rms) accuracy, limited by the <math><mrow><mn>3</mn> <mo>×</mo> <msup><mrow><mn>10</mn></mrow> <mrow><mo>-</mo> <mn>4</mn></mrow> </msup> </mrow> </math> energy stability. For keV UED with a high energy stability, sub-10 fs accuracy in time-sorting should be readily achievable. This time-sorting technique allows us to retrieve the 2.5 THz oscillation related to coherent A1g phonon in the laser-excited Bismuth film and extends the temporal resolution of UED to a regime far beyond the 100-200 fs rms jitter limitation.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2021-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8310431/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39266002","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

Transactions from the 70th Annual Meeting of the American Crystallographic Association: Structural Science-New Ways to Teach the Next Generation. 美国晶体学协会第70届年会论文集:结构科学-教导下一代的新方法。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2021-07-20 eCollection Date: 2021-07-01 DOI: 10.1063/4.0000125

Joseph Tanski, Christine Zardecki, Andrey Yakovenko, Cassandra Eagle

引用次数: 1