Raman Spectroscopic Speciation Analyses and Liquid Structures by High-Energy X-ray Total Scattering and Molecular Dynamics Simulations forN-methylimidazolium-Based Protic Ionic Liquids

2016 ◽  
Vol 89 (8) ◽  
pp. 965-972 ◽  
Author(s):  
Hikari Watanabe ◽  
Hiroyuki Doi ◽  
Soshi Saito ◽  
Koichiro Sadakane ◽  
Kenta Fujii ◽  
...  
2019 ◽  
Vol 21 (13) ◽  
pp. 6958-6969 ◽  
Author(s):  
Matteo Busato ◽  
Paola D’Angelo ◽  
Andrea Melchior

Molecular dynamics simulations and X-ray absorption spectroscopy were employed to study Zn2+ ions in [Cnmim][Tf2N] (n = 2, 4).


2018 ◽  
Vol 20 (18) ◽  
pp. 12767-12776 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
J. Manuel Otero-Mato ◽  
Oscar Cabeza ◽  
Luis J. Gallego ◽  
...  

Hydrogen bonded protic ionic liquids improve the transport of electrochemically relevant cations to charged walls relative to aprotic ones.


Atoms ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 9
Author(s):  
Marco A. Gigosos ◽  
Roberto C. Mancini ◽  
Juan M. Martín-González ◽  
Ricardo Florido

Analysis of Stark-broadened spectral line profiles is a powerful, non-intrusive diagnostic technique to extract the electron density of high-energy-density plasmas. The increasing number of applications and availability of spectroscopic measurements have stimulated new research on line broadening theory calculations and computer simulations, and their comparison. Here, we discuss a comparative study of Stark-broadened line shapes calculated with computer simulations using non-interacting and interacting particles, and with the multi-electron radiator line shape MERL code. In particular, we focus on Ar K-shell X-ray line transitions in He- and H-like ions, i.e., Heα, Heβ and Heγ in He-like Ar and Lyα, Lyβ and Lyγ in H-like Ar. These lines have been extensively used for X-ray spectroscopy of Ar-doped implosion cores in indirect- and direct-drive inertial confinement fusion (ICF) experiments. The calculations were done for electron densities ranging from 1023 to 3×1024 cm−3 and a representative electron temperature of 1 keV. Comparisons of electron broadening only and complete line profiles including electron and ion broadening effects, as well as Doppler, are presented. Overall, MERL line shapes are narrower than those from independent and interacting particles computer simulations performed at the same conditions. Differences come from the distinctive treatments of electron broadening and are more pronounced in α line transitions. We also discuss the recombination broadening mechanism that naturally emerges from molecular dynamics simulations and its influence on the line shapes. Furthermore, we assess the impact of employing either molecular dynamics or MERL line profiles on the diagnosis of core conditions in implosion experiments performed on the OMEGA laser facility.


2013 ◽  
Vol 46 (6) ◽  
pp. 2369-2375 ◽  
Author(s):  
Hanako Asai ◽  
Kenta Fujii ◽  
Kengo Nishi ◽  
Takamasa Sakai ◽  
Koji Ohara ◽  
...  

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