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Theoretical insights into the properties of amino acid ionic liquids in aqueous solution
Journal of Molecular Modeling, 2016This report presents a systematic investigation of the interactions of water molecule(s) with a series of amino acid cations (Gly(+), Ala(+), Val(+), and Leu(+)), halogen anions (Cl(-), Br(-), BF4 (-), and PF6 (-)), and clusters (GlyCl) n (n = 1-5). The results reveal that H-bonds between amino acid ionic liquids (AAILs) and water molecules are crucial
Xueying, Zhu, Hongqi, Ai
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Vibrational Spectra Simulations in Amino Acid-Based Imidazolium Ionic Liquids
The Journal of Physical Chemistry BWe present maximally localized Wannier functions and Voronoi tessellation to obtain dipole moment distributions for vibrational spectra in several important ionic liquids calculated by using ab initio molecular dynamics simulations. IR and Raman spectra of various imidazolium-based ionic liquids (ILs) paired with six amino acid anions are shown herein.
Wenbo Dong +3 more
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A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids
The Journal of Physical Chemistry B, 2007An all-atom force field was set up for a new class of ionic liquids (ILs), tetrabutylphosphonium amino acid, on the basis of the AMBER force field with determining parameters related to the phosphorus atom and modifying several parameters. Ab initio quantum chemical calculations were employed to obtain molecular geometries, infrared frequencies, and ...
Guohui, Zhou +4 more
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Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids
The Journal of Physical Chemistry B, 2016The molecular structure of novel ionic liquids based on cholinium amino acids (ChAA-ILs) has been analyzed. The polarization charge density for all ion pairs has been examined as a function of the hydrophobicity of the anion. The COnductor-like Screening MOdel σ-profiles and σ-potentials have been obtained and used to interpret the chemical behavior of
Lourdes, Del Olmo +3 more
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CO2 capture by a supported amino acid ionic liquid
2016The development of high-efficiency and cost-effective purification processes for the removal of CO2 from flue-gas deriving from fossil-fueled power plants represents one of the most stimulating scientific and technological challenges of the third millennium to face the global climate change.
BALSAMO, MARCO +5 more
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Cholinium-amino acid ionic liquids as biocompatible agents for carbon dioxide absorption
Journal of Molecular Liquids, 2022Abbas Mehrdad, Narmin Noorani
exaly
Task‐Specific, Biodegradable Amino Acid Ionic Liquid Surfactants
ChemSusChem, 2011Tushar J, Trivedi +6 more
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