Molecular Mechanism of Si Reduction in Ionic Liquids: a Combined Experimental and Molecular Simulations Study

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

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06199g ◽

2016 ◽

Vol 18 (16) ◽

pp. 11000-11007 ◽

Cited By ~ 13

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.

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Molecular mechanism for the activation of Au25(SCH2CH2Ph)18 nanoclusters by imidazolium-based ionic liquids for catalysis

Journal of Catalysis ◽

10.1016/j.jcat.2016.01.011 ◽

2016 ◽

Vol 337 ◽

pp. 72-79 ◽

Cited By ~ 30

Author(s):

Hadi Abroshan ◽

Gao Li ◽

Jizhi Lin ◽

Hyung J. Kim ◽

Rongchao Jin

Keyword(s):

Ionic Liquids ◽

Molecular Mechanism

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Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp502922c ◽

2014 ◽

Vol 118 (30) ◽

pp. 8917-8927 ◽

Cited By ~ 18

Author(s):

Harsha V. R. Annapureddy ◽

Liem X. Dang

Keyword(s):

Molecular Mechanism ◽

Water Exchange ◽

Molecular Simulations ◽

Aqueous Ions

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Molecular Mechanism of Gas Adsorption into Ionic Liquids: A Molecular Dynamics Study

The Journal of Physical Chemistry Letters ◽

10.1021/jz2011786 ◽

2012 ◽

Vol 3 (2) ◽

pp. 175-181 ◽

Cited By ~ 22

Author(s):

Liem X. Dang ◽

Tsun-Mei Chang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Mechanism ◽

Gas Adsorption

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

10.26434/chemrxiv.14113700 ◽

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>

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