scholarly journals Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids

2017 ◽  
Vol 146 (20) ◽  
pp. 204501 ◽  
Author(s):  
Agílio A. H. Pádua
Keyword(s):  
Ionic Liquids ◽  
Molecular Simulations ◽  
Induction Components

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.

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.

scholarly journals Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

2021 ◽  
Author(s):  
Nicolas Dubouis ◽  
Arthur France-Lanord ◽  
Amandine Brige ◽  
Mathieu Salanne ◽  
Alexis Grimaud
Keyword(s):  
Ionic Liquids ◽  
Molecular Simulations ◽  
Experimental Methodology ◽  
Size Mismatch ◽  
Aqueous Biphasic Systems ◽  
Specific Effects ◽  
Hydrophilic Character ◽  
Aqueous Biphasic ◽  
Biphasic Systems ◽  
Mixing Water

<p>Aqueous biphasic systems (ABS) can form when mixing water with two compounds such as polymers, ionic-liquids or simple salts. While this phenomenon has been known for decades and found applications in various fields such as biology, recycling or even more recently electrochemistry, the physics behind the formation of ABSs remains ill-understood. It was recently demonstrated that ABSs can be composed of two salts sharing the same cation (Li<sup>+</sup>) but different anions (sulfonamide and halide). Interestingly, their formation could not be explained by the position of the anions within the chaotropic/kosmotropic series and was rather proposed to originate from an anion size mismatch, albeit the size for these anions was never measured yet owing to the lack of a proper experimental methodology. Here, we combine experimental techniques and molecular simulations to assess the specific effects (size, shape, hydrophobic/hydrophilic character) of a series of anions and correlate them with the formation of ABSs. We demonstrate that while the anion size mismatch is a prerequisite for the formation of Li-salts based ABSs, their shape can also play an important role, providing general guidelines for forming new ABSs with potential future applications. </p>

scholarly journals Understanding the interactions of imidazolium-based ionic liquids with cell membrane models

2018 ◽  
Vol 20 (47) ◽  
pp. 29764-29777 ◽  
Author(s):  
Carlos M. N. Mendonça ◽  
Debora T. Balogh ◽  
Simone C. Barbosa ◽  
Tânia E. Sintra ◽  
Sónia P. M. Ventura ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Cell Membrane ◽  
Molecular Simulations ◽  
Langmuir Monolayers ◽  
Membrane Models

IL–phospholipid interactions were studied using Langmuir monolayers and molecular simulations.

scholarly journals Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations

RSC Advances ◽  
2019 ◽  
Vol 9 (24) ◽  
pp. 13677-13695 ◽  
Author(s):  
Joel Sánchez-Badillo ◽  
Marco Gallo ◽  
Ricardo A. Guirado-López ◽  
Jorge López-Lemus
Keyword(s):  
Ionic Liquids ◽  
Transport Properties ◽  
Condensed Phase ◽  
Dynamic Properties ◽  
Molecular Simulations ◽  
Coordination Numbers ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions, coordination numbers, RDFs, SDFs, CDFs, and transport properties for the [C4mim][Br] and [C4mim][CF3COO] ionic liquids were determined.

scholarly journals Correlating structure and transport behavior in Li+ and O2 containing pyrrolidinium ionic liquids

2019 ◽  
Vol 21 (31) ◽  
pp. 17176-17189
Author(s):  
Forrest S. Gittleson ◽  
Donald K. Ward ◽  
Reese E. Jones ◽  
Ryan A. Zarkesh ◽  
Tanvi Sheth ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Simulations ◽  
Transport Behavior

Using experiments and molecular simulations, we evaluate pyrrolidinium-based ionic liquid Li electrolytes and find that Li+ and O2 transport can be enhanced by varying the pyrrolidinium structure and Li concentration.

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