Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation

2018 ◽  
Vol 20 (19) ◽  
pp. 13547-13557 ◽  
Author(s):  
Yunzhi Li ◽  
Dandan Yuan ◽  
Qingchun Wang ◽  
Wei Li ◽  
Shuhua Li
Keyword(s):  
Ionic Liquid ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Critical Role ◽  
Ion Pair ◽  
Accurate Prediction ◽  
Liquid Clusters

The GEBF method with the ion-pair-based fragmentation has been developed to facilitate ab initio calculations of general ionic liquid clusters.

scholarly journals Valence electronic structure of [EMIM][B(CN)4]: ion-pair vs. bulk description

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33140-33146 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
A. Tõnisoo ◽  
E. Lust ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Ion Pair ◽  
Calculation Methods ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and simulated using different ab initio ion-pair and bulk calculation methods.

scholarly journals Ion-pair evaporation from ionic liquid clusters

2010 ◽  
Vol 21 (8) ◽  
pp. 1382-1386 ◽  
Author(s):  
Christopher J. Hogan ◽  
Juan Fernandez de la Mora
Keyword(s):  
Ionic Liquid ◽  
Ion Pair ◽  
Liquid Clusters

Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method

2017 ◽  
Vol 19 (31) ◽  
pp. 20657-20666 ◽  
Author(s):  
Jinfeng Liu ◽  
Xiao He
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Accurate Prediction ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Energetic Properties ◽  
Quantum Mechanical Method ◽  
Liquid Clusters

Accurate prediction of physicochemical properties of ionic liquids (ILs) is of great significance to understand and design novel ILs with unique properties.

The critical effect of water content in the electrolyte on the reversible electrochemical performance of Zn–VPO4F cells

2020 ◽  
Vol 8 (17) ◽  
pp. 8262-8267 ◽  
Author(s):  
Hooman Yaghoobnejad Asl ◽  
Shyam Sharma ◽  
Arumugam Manthiram
Keyword(s):  
Ionic Liquid ◽  
Electrochemical Performance ◽  
Water Content ◽  
Critical Role ◽  
Liquid Electrolyte ◽  
Electrochemical System ◽  
Ionic Liquid Electrolyte ◽  
Critical Effect ◽  
Effect Of Water

The critical role of water as a source of H+ working ions and reactive species in the Zn–VPO4F electrochemical system with an ionic liquid electrolyte.

scholarly journals The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide

2018 ◽  
Vol 6 (24) ◽  
pp. 11362-11369 ◽  
Author(s):  
Joseph M. Flitcroft ◽  
Marco Molinari ◽  
Nicholas A. Brincat ◽  
Nicholas R. Williams ◽  
Mark T. Storr ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Uranium Oxide ◽  
Critical Role ◽  
Defect Clusters ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Considerable Work

Despite considerable work applying ab initio techniques to model the role of defects on mechanical, structural and electronic properties of oxides, there has been little on the role of trapped hydrogen, despite it being virtually always present.

Critical Role of the Spacer Length of Gemini Surfactants on the Formation of Ionic Liquid Crystals and Thermotropic Behavior

2017 ◽  
Vol 121 (46) ◽  
pp. 10583-10592 ◽  
Author(s):  
Ricardo M. F. Fernandes ◽  
Yujie Wang ◽  
Pedro B. Tavares ◽  
Sandra C. C. Nunes ◽  
Alberto A. C. C. Pais ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Gemini Surfactants ◽  
Critical Role ◽  
Spacer Length ◽  
Ionic Liquid Crystals
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