Microscopic Structure of Solvated Poly(benzyl methacrylate) in an Imidazolium-Based Ionic Liquid: High-Energy X-ray Total Scattering and All-Atom MD Simulation Study

2017 ◽  
Vol 50 (12) ◽  
pp. 4780-4786 ◽  
Author(s):  
Kenta Fujii ◽  
Takeshi Ueki ◽  
Kei Hashimoto ◽  
Yumi Kobayashi ◽  
Yuzo Kitazawa ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Simulation Study ◽  
Md Simulation ◽  
High Energy ◽  
Microscopic Structure ◽  
Total Scattering ◽  
X Ray

High-Energy X-ray Diffraction and MD Simulation Study on the Ion-Ion Interactions in 1-Ethyl-3-methylimidazolium Bis(fluorosulfonyl)amide

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1655-1668 ◽  
Author(s):  
Kenta Fujii ◽  
Shiro Seki ◽  
Koji Ohara ◽  
Yasuo Kameda ◽  
Hiroyuki Doi ◽  
...  
Keyword(s):  
Simulation Study ◽  
Md Simulation ◽  
High Energy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ion Interactions

Relationship between low-Q peak and long-range ordering of ionic liquids revealed by high-energy X-ray total scattering

2015 ◽  
Vol 17 (27) ◽  
pp. 17838-17843 ◽  
Author(s):  
Kenta Fujii ◽  
Shinji Kohara ◽  
Yasuhiro Umebayashi
Keyword(s):  
Ionic Liquids ◽  
Long Range ◽  
High Energy ◽  
Real Space ◽  
Space Structure ◽  
Total Scattering ◽  
X Ray ◽  
Peak Intensity ◽  
Long Range Ordering

A new function, SQpeak(r); a connection between low-Q peak intensity with real space structure.

scholarly journals Total-scattering pair-distribution function analysis of zinc from high-energy synchrotron data

2019 ◽  
Vol 33 (33) ◽  
pp. 1950410 ◽  
Author(s):  
Ahmad S. Masadeh ◽  
Moneeb T. M. Shatnawi ◽  
Ghosoun Adawi ◽  
Yang Ren
Keyword(s):  
Crystal Structure ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
High Energy ◽  
Ambient Conditions ◽  
Total Scattering ◽  
X Ray ◽  
Zinc Metal ◽  
Pdf Analysis

The crystal structure of zinc metal deviates from the ideal hexagonal close packing structure by a significantly increased axial ratio (c/a). The local atomic structure of zinc metal is investigated using the total scattering atomic pair distribution function (PDF) analysis based on X-ray powder diffraction data collected at ambient conditions. The X-ray total scattering PDF analysis confirms that the crystal structure of zinc can be described in terms of wurtzite structure, but with an anomalously atomic displacement parameters [Formula: see text], indicating a significant displacement disorder along the [Formula: see text]-axis. For the long [Formula: see text]-range PDF refinements, the thermal motion of zinc shows a notable anisotropy as expressed by the ratio [Formula: see text]/[Formula: see text] of 2.5 at ambient conditions. This average distortion level along the [Formula: see text]-axis, was not reflected locally for the features below 5.0 Å as it fits the high [Formula: see text] region. Based on PDF refinements over different [Formula: see text]-ranges, we measure an interesting increase of the [Formula: see text] value with decreasing the [Formula: see text]-range of the refinement. This suggests that the local structure features in zinc metal differ from the average structure ones.

Comparison of total scattering data from various sources: the case of a nanometric spinel

2015 ◽  
Vol 30 (S1) ◽  
pp. S65-S69 ◽  
Author(s):  
Giorgia Confalonieri ◽  
Monica Dapiaggi ◽  
Marco Sommariva ◽  
Milen Gateshki ◽  
Andy N. Fitch ◽  
...  
Keyword(s):  
High Resolution ◽  
High Energy ◽  
European Synchrotron Radiation Facility ◽  
Distribution Functions ◽  
Scattering Data ◽  
Data Set ◽  
Total Scattering ◽  
X Ray ◽  
Fair Comparison ◽  
Pair Distribution Functions

Total scattering data of nanocrystalline gahnite (ZnAl2O4, 2–3 nm) have been collected with three of the most commonly used instruments: (i) ID31 high-resolution diffractometer at the European Synchrotron Radiation Facility (ESRF) (Qmax = 22 Å−1); (ii) ID11 high-energy beamline at the ESRF (Qmax = 26.6 Å−1); and (iii) Empyrean laboratory diffractometer by PANalytical with molybdenum anode X-ray tube (Qmax = 17.1 Å−1). Pair distribution functions (PDFs) for each instrument data-set have been obtained, changing some of the parameters, by PDFgetX3 software, with the aim of testing the software in the treatment of different total scattering data. The material under analysis has been chosen for its nanometric (and possibly disordered) nature, to give rise to a challenge for all the diffractometers involved. None of the latter should have a clear advantage. The PDF and F(Q) functions have been visually compared, and then the three PDF sets have been used for refinements by means of PDFgui suite. All the refinements have been made exactly in the same way for the sake of a fair comparison. Small differences could be observed in the experimental PDFs and the derived results, but none of them seemed to be significant.

MD simulation study of the sputtering process by high-energy gas cluster impact

2008 ◽  
Vol 255 (4) ◽  
pp. 944-947 ◽  
Author(s):  
Takaaki Aoki ◽  
Toshio Seki ◽  
Satoshi Ninomiya ◽  
Jiro Matsuo
Keyword(s):  
Simulation Study ◽  
Md Simulation ◽  
High Energy

scholarly journals Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode

IUCrJ ◽  
2017 ◽  
Vol 4 (5) ◽  
pp. 555-559 ◽  
Author(s):  
Chenyang Shi ◽  
Rattavut Teerakapibal ◽  
Lian Yu ◽  
Geoff G. Z. Zhang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Amorphous State ◽  
Organic Thin Films ◽  
High Energy ◽  
Transmission Mode ◽  
Organic Thin Film ◽  
Total Scattering ◽  
X Ray ◽  
Wide Range

Using high-brilliance high-energy synchrotron X-ray radiation, for the first time the total scattering of a thin organic glass film deposited on a strongly scattering inorganic substrate has been measured in transmission mode. The organic thin film was composed of the weakly scattering pharmaceutical substance indomethacin in the amorphous state. The film was 130 µm thick atop a borosilicate glass substrate of equal thickness. The atomic pair distribution function derived from the thin-film measurement is in excellent agreement with that from bulk measurements. This ability to measure the total scattering of amorphous organic thin films in transmission will enable accuratein situstructural studies for a wide range of materials.

scholarly journals Ordered LiNi0.5Mn1.5O4 Cathode in Bis(fluorosulfonyl)imide-Based Ionic Liquid Electrolyte: Importance of the Cathode-Electrolyte Interphase

2020 ◽  
Author(s):  
Hyeon Jeong Lee ◽  
Zachary Brown ◽  
Ying Zhao ◽  
Jack Fawdon ◽  
Weixin Song ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
High Voltage ◽  
Rate Capability ◽  
Lithium Ion ◽  
Cycling Performance ◽  
High Energy ◽  
Liquid Electrolyte ◽  
High Energy Density ◽  
X Ray ◽  
Ionic Liquid Electrolyte

<div><div><div><p>The high voltage (4.7 V vs. Li+ /Li) spinel lithium nickel manganese oxide (LiNi0.5 Mn1.5 O4 , LNMO) is a promising candidate for the next-generation of lithium ion batteries due to its high energy density, low cost and environmental impact. However, poor cycling performance at high cutoff potentials limits its commercialization. Herein, hollow structured LNMO is synergistically paired with an ionic liquid electrolyte, 1M lithium bis(fluorosulfonyl)imide (LiFSI) in N-propyl-N-methylpyrrolidinium bis(fluorosulfonyl)imide (Pyr1,3 FSI) to achieve stable cycling performance and improved rate capability. The optimized cathode-electrolyte system exhibits extended cycling performance (>85% capacity retention after 300 cycles) and high rate performance (106.2mAhg–1 at 5C) even at an elevated temperature of 65 ◦C. X-ray photoelectron spectroscopy and spatially resolved x-ray fluorescence analyses confirm the formation of a robust, LiF-rich cathode electrolyte interphase. This study presents a comprehensive design strategy to improve the electrochemical performance of high-voltage cathode materials.</p></div></div></div>

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