Structural and dynamical properties of ionic liquids: The influence of ion size disparity

2008 ◽  
Vol 129 (6) ◽  
pp. 064517 ◽  
Author(s):  
H. V. Spohr ◽  
G. N. Patey
Keyword(s):  
Ionic Liquids ◽  
Size Disparity ◽  
Dynamical Properties ◽  
Ion Size

On the use of memory functions in the study of the dynamical properties of ionic liquids

1979 ◽  
Vol 71 (6) ◽  
pp. 2507-2513 ◽  
Author(s):  
Frédéric Lantelme ◽  
Pierre Turq ◽  
Peter Schofield
Keyword(s):  
Ionic Liquids ◽  
Memory Functions ◽  
Dynamical Properties

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

scholarly journals Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jacob Nedergaard Pedersen ◽  
Bianca Pérez ◽  
Zheng Guo
Keyword(s):  
Hydrogen Bond ◽  
Enzyme Activity ◽  
Ionic Liquids ◽  
Bond Energy ◽  
Crucial Role ◽  
Enzymatic Saccharification ◽  
Cellulase Activity ◽  
Cellulose Dissolution ◽  
Ion Size ◽  
Selection Of

AbstractIonic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basicity/acidity, polarity and ion size. Trends were deduced using an anion-series and a cation-series of ionic liquids in aqueous solutions. The activity in the cation-series was best correlated with the size of varied cations, whereas the activity in the anion-series showed a pronounced correlation to H-bond basicity and polarity of different anions. COSMO-RS was further used to predict the solubility of cellulose in ILs, which was correlated with cellulase activity on IL-pretreated cellulose. The best correlations were found between the enzyme activity in the anion-series ILs and the logarithmic activity coefficients, the H-bond energy, H-bond basicity and polarizability, underlining that the anion plays a crucial role in cellulose dissolution.

The importance of ion size and electrode curvature on electrical double layers in ionic liquids

2011 ◽  
Vol 13 (3) ◽  
pp. 1152-1161 ◽  
Author(s):  
Guang Feng ◽  
Rui Qiao ◽  
Jingsong Huang ◽  
Sheng Dai ◽  
Bobby G. Sumpter ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Double Layers ◽  
Electrical Double Layers ◽  
Ion Size

scholarly journals Dynamical properties across different coarse-grained models for ionic liquids

2021 ◽  
Author(s):  
Joseph F. Rudzinski ◽  
Sebastian Kloth ◽  
Svenja Wörner ◽  
Tamisra Pal ◽  
Kurt Kremer ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Coarse Grained ◽  
Dynamical Properties
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