منابع مشابه
Electronic structure studies of tetrazolium-based ionic liquids.
New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on the tetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basi...
متن کاملAtomistic Simulation and Electronic Structure of Lithium Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability
Zero-temperature density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li+ on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N -methyl-N -butylpyrrolidinium bis(trifluoromethanesulfonyl)imide (...
متن کاملAb Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability.
Density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li(+) on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N-methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N...
متن کاملImidazolium-based ionic liquids with different fatty acid anions: phase behavior, electronic structure and ionic conductivity investigation.
The thermal phase behaviors of a series of newly designed 1-alkyl-3-methylimidazolium ionic liquids (ILs) of different chain length fatty acid carboxylate anions are investigated. The length of the alkyl chain of the carboxylate anion in IL influences the phase transition temperature of their crystalline solid phase and the mesophase stability. When the palmitate anion of the IL is replaced wit...
متن کاملStructure, stability and behaviour of nucleic acids in ionic liquids
Nucleic acids have become a powerful tool in nanotechnology because of their conformational polymorphism. However, lack of a medium in which nucleic acid structures exhibit long-term stability has been a bottleneck. Ionic liquids (ILs) are potential solvents in the nanotechnology field. Hydrated ILs, such as choline dihydrogen phosphate (choline dhp) and deep eutectic solvent (DES) prepared fro...
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ژورنال
عنوان ژورنال: Journal of the Vacuum Society of Japan
سال: 2013
ISSN: 1882-2398,1882-4749
DOI: 10.3131/jvsj2.56.61