Molecular Simulations of Anion and Temperature Dependence on Structure and Dynamics of 1-Hexyl-3-methylimidazolium Ionic Liquids

2015 ◽  
Vol 119 (46) ◽  
pp. 14800-14806 ◽  
Author(s):  
K. R. Ramya ◽  
Praveen Kumar ◽  
Arun Venkatnathan
Keyword(s):  
Ionic Liquids ◽  
Temperature Dependence ◽  
Molecular Simulations ◽  
Structure And Dynamics

scholarly journals A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations

2017 ◽  
Vol 19 (3) ◽  
pp. 1770-1780 ◽  
Author(s):  
Daniela Kerlé ◽  
Majid Namayandeh Jorabchi ◽  
Ralf Ludwig ◽  
Sebastian Wohlrab ◽  
Dietmar Paschek
Keyword(s):  
Ionic Liquids ◽  
Temperature Dependence ◽  
Small Molecules ◽  
Molecular Simulations ◽  
Temperature Dependent ◽  
Guiding Principle

The temperature dependent solvation of small molecules in ionic liquids is determined by entropy–enthalpy compensation.

scholarly journals Structure and dynamics of room temperature ionic liquids with bromide anion: results from 81 Br NMR spectroscopy

2015 ◽  
Vol 53 (5) ◽  
pp. 369-378 ◽  
Author(s):  
Takatsugu Endo ◽  
Mamoru Imanari ◽  
Yuki Hidaka ◽  
Hiroko Seki ◽  
Keiko Nishikawa ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Nmr Spectroscopy ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids ◽  
Bromide Anion ◽  
Structure And Dynamics

Impact of Ionic Liquids on the Structure and Dynamics of Collagen

2018 ◽  
Vol 122 (3) ◽  
pp. 1060-1065 ◽  
Author(s):  
Aafiya Tarannum ◽  
Alina Adams ◽  
Bernhard Blümich ◽  
Nishter Nishad Fathima
Keyword(s):  
Ionic Liquids ◽  
Structure And Dynamics

scholarly journals Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29394-29406
Author(s):  
Marco V. Velarde-Salcedo ◽  
Joel Sánchez-Badillo ◽  
Marco Gallo ◽  
Jorge López-Lemus
Keyword(s):  
Ionic Liquids ◽  
Chemical Potential ◽  
Molecular Simulations ◽  
Excess Chemical Potential

Excess chemical potential of thiophene in imidazolium-based ionic liquids [C4mim][BF4], [C4mim][Cl], [C4mim][Br], and [C4mim][CH3COO] determined by molecular simulations.

The pore solution of cement-based materials: structure and dynamics of water and ions from molecular simulations

2019 ◽  
Vol 21 (21) ◽  
pp. 11111-11121 ◽  
Author(s):  
Tulio Honorio ◽  
Farid Benboudjema ◽  
Thierry Bore ◽  
Mehdi Ferhat ◽  
Eric Vourc'h
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Solution ◽  
Molecular Simulations ◽  
Structure And Dynamics ◽  
Cement Based Materials ◽  
Dynamics Simulations

The structure and dynamics of water and ions present in pore solutions are studied using molecular dynamics simulations.

Direct calculation of the X-ray structure factor of ionic liquids

2016 ◽  
Vol 18 (16) ◽  
pp. 11000-11007 ◽  
Author(s):  
Hongjun Liu ◽  
Stephen J. Paddison
Keyword(s):  
Fourier Transform ◽  
Ionic Liquids ◽  
Structure Factor ◽  
Direct Method ◽  
Molecular Simulations ◽  
Direct Calculation ◽  
Computationally Efficient ◽  
X Ray

A conceptually simple and computationally efficient direct method to calculate the total X-ray structure factor of ionic liquids from molecular simulations is advocated to be complementary to the popular Fourier transform (FT) method.

Solubility of fluorinated compounds in a range of ionic liquids. Cloud-point temperature dependence on composition and pressure

2008 ◽  
Vol 10 (9) ◽  
pp. 918 ◽  
Author(s):  
Rui Ferreira ◽  
Marijana Blesic ◽  
Joana Trindade ◽  
Isabel Marrucho ◽  
José N. Canongia Lopes ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Temperature Dependence ◽  
Cloud Point ◽  
Point Temperature ◽  
Cloud Point Temperature
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