Structural Heterogeneity and Unique Distorted Hydrogen Bonding in Primary Ammonium Nitrate Ionic Liquids Studied by High-Energy X-ray Diffraction Experiments and MD Simulations

2012 ◽  
Vol 116 (9) ◽  
pp. 2801-2813 ◽  
Author(s):  
Xuedan Song ◽  
Hiroshi Hamano ◽  
Babak Minofar ◽  
Ryo Kanzaki ◽  
Kenta Fujii ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Ammonium Nitrate ◽  
Md Simulations ◽  
Structural Heterogeneity ◽  
High Energy ◽  
X Ray Diffraction ◽  
X Ray

Solvation Structure of Poly(ethylene glycol) in Ionic Liquids Studied by High-energy X-ray Diffraction and Molecular Dynamics Simulations

2013 ◽  
Vol 46 (6) ◽  
pp. 2369-2375 ◽  
Author(s):  
Hanako Asai ◽  
Kenta Fujii ◽  
Kengo Nishi ◽  
Takamasa Sakai ◽  
Koji Ohara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Ethylene Glycol ◽  
High Energy ◽  
X Ray Diffraction ◽  
Poly Ethylene Glycol ◽  
X Ray ◽  
Solvation Structure ◽  
Poly Ethylene ◽  
Dynamics Simulations

Effect of water on the structure of a prototype ionic liquid

2016 ◽  
Vol 18 (34) ◽  
pp. 23474-23481 ◽  
Author(s):  
Oleg Borodin ◽  
David L. Price ◽  
Bachir Aoun ◽  
Miguel A. González ◽  
Justin B. Hooper ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Md Simulations ◽  
High Energy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Effect Of Water ◽  
Influence Of Water

The influence of water on the structure of a prototype ionic liquid (IL) 1-octyl-3-methylimidazolium tetrafluoroborate (C8mimBF4) is examined in the IL-rich regime using high-energy X-ray diffraction (HEXRD) and molecular dynamics (MD) simulations.

Coupled hydroxyl and ether functionalisation in EAN derivatives: the effect of hydrogen bond donor/acceptor groups on the structural heterogeneity studied with X-ray diffractions and fixed charge/polarizable simulations

2019 ◽  
Vol 21 (21) ◽  
pp. 11464-11475 ◽  
Author(s):  
Fabio Ramondo ◽  
Lorenzo Gontrani ◽  
Marco Campetella
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Molecular Simulations ◽  
Structural Heterogeneity ◽  
Fixed Charge ◽  
X Ray Diffraction ◽  
Hydrogen Bond Donor ◽  
X Ray ◽  
Donor Acceptor ◽  
Pros And Cons

A combination of X-ray diffraction with molecular simulations is used to describe complex ionic liquids, and the pros and cons of different ε and polarisable force fields are discussed.

Characterizations of Synthetic 8mol% YSZ with Comparison to 3mol %YSZ for HT-SOFC

2020 ◽  
Vol 38 (4A) ◽  
pp. 491-500
Author(s):  
Abeer F. Al-Attar ◽  
Saad B. H. Farid ◽  
Fadhil A. Hashim
Keyword(s):  
Ionic Conductivity ◽  
Electrochemical Impedance ◽  
Structural Information ◽  
Impedance Analysis ◽  
High Energy ◽  
Yttria Stabilized Zirconia ◽  
X Ray Diffraction ◽  
Stabilized Zirconia ◽  
Powder Morphology ◽  
X Ray

In this work, Yttria (Y2O3) was successfully doped into tetragonal 3mol% yttria stabilized Zirconia (3YSZ) by high energy-mechanical milling to synthesize 8mol% yttria stabilized Zirconia (8YSZ) used as an electrolyte for high temperature solid oxide fuel cells (HT-SOFC). This work aims to evaluate the densification and ionic conductivity of the sintered electrolytes at 1650°C. The bulk density was measured according to ASTM C373-17. The powder morphology and the microstructure of the sintered electrolytes were analyzed via Field Emission Scanning Electron Microscopy (FESEM). The chemical analysis was obtained with Energy-dispersive X-ray spectroscopy (EDS). Also, X-ray diffraction (XRD) was used to obtain structural information of the starting materials and the sintered electrolytes. The ionic conductivity was obtained through electrochemical impedance spectroscopy (EIS) in the air as a function of temperatures at a frequency range of 100(mHz)-100(kHz). It is found that the 3YSZ has a higher density than the 8YSZ. The impedance analysis showed that the ionic conductivity of the prepared 8YSZ at 800°C is0.906 (S.cm) and it was 0.214(S.cm) of the 3YSZ. Besides, 8YSZ has a lower activation energy 0.774(eV) than that of the 3YSZ 0.901(eV). Thus, the prepared 8YSZ can be nominated as an electrolyte for the HT-SOFC.

scholarly journals In-Situ High-Energy X-ray Diffraction Study of Austenite Decomposition During Rapid Cooling and Isothermal Holding in Two HSLA Steels

2021 ◽  
Vol 52 (5) ◽  
pp. 1812-1825
Author(s):  
Sen Lin ◽  
Ulrika Borggren ◽  
Andreas Stark ◽  
Annika Borgenstam ◽  
Wangzhong Mu ◽  
...  
Keyword(s):  
Isothermal Holding ◽  
Weight Percent ◽  
High Energy ◽  
Decomposition Kinetics ◽  
Bainitic Transformation ◽  
Austenite Decomposition ◽  
X Ray Diffraction ◽  
Rapid Cooling ◽  
X Ray

AbstractIn-situ high-energy X-ray diffraction experiments with high temporal resolution during rapid cooling (280 °C s−1) and isothermal heat treatments (at 450 °C, 500 °C, and 550 °C for 30 minutes) were performed to study austenite decomposition in two commercial high-strength low-alloy steels. The rapid phase transformations occurring in these types of steels are investigated for the first time in-situ, aiding a detailed analysis of the austenite decomposition kinetics. For the low hardenability steel with main composition Fe-0.08C-1.7Mn-0.403Si-0.303Cr in weight percent, austenite decomposition to polygonal ferrite and bainite occurs already during the initial cooling. However, for the high hardenability steel with main composition Fe-0.08C-1.79Mn-0.182Si-0.757Cr-0.094Mo in weight percent, the austenite decomposition kinetics is retarded, chiefly by the Mo addition, and therefore mainly bainitic transformation occurs during isothermal holding; the bainitic transformation rate at the isothermal holding is clearly enhanced by lowered temperature from 550 °C to 500 °C and 450 °C. During prolonged isothermal holding, carbide formation leads to decreased austenite carbon content and promotes continued bainitic ferrite formation. Moreover, at prolonged isothermal holding at higher temperatures some degenerate pearlite form.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

Sign in / Sign up

Export Citation Format

Share Document