The Influence of Water and Metal Ions on the Transport Properties of Trihexyl(tetradecyl)phosphonium Chloride

2012 ◽  
Vol 65 (11) ◽  
pp. 1542 ◽  
Author(s):  
Paul M. Bayley ◽  
Jan Novak ◽  
Timothy Khoo ◽  
Melanie M. Britton ◽  
Patrick C. Howlett ◽  
...  
Keyword(s):  
Transport Properties ◽  
Metal Salt ◽  
Metal Salts ◽  
Self Diffusion ◽  
Phosphonium Chloride ◽  
Influence Of Water ◽  
Order Of Magnitude ◽  
Air Battery ◽  
Water Saturated ◽  
Self Diffusion Coefficient

A recent study indicated that the water-saturated ionic liquid (IL) trihexyl(tetradecyl)phosphonium chloride ([P6,6,6,14][Cl]) provided a viable electrolyte for a Mg-air battery. However, there is limited literature on the properties of IL-water mixtures as battery electrolytes. The physical properties of [P6,6,6,14][Cl] were studied with the addition of both water and metal salts (MgCl2 and LiCl) using conductivity and self-diffusion coefficient measurements. The conductivity of the samples at low water concentrations is surprisingly enhanced by the addition of the metal salt, contrary to lithium IL electrolytes. It was also found that the conductivity of the IL was increased by an order of magnitude by saturation with water. NMR diffusion measurements were used to probe the behaviour of both the cation and the water in the mixtures. It was found that the addition of metal salts to the water-saturated [P6,6,6,14][Cl] did not affect the transport properties of the water or cation.

The Influence of Water and Metal Salt on the Transport and Structural Properties of 1-Octyl-3-methylimidazolium Chloride

2015 ◽  
Vol 68 (3) ◽  
pp. 420 ◽  
Author(s):  
Nicolas Goujon ◽  
Nolene Byrne ◽  
Tiffany R. Walsh ◽  
Maria Forsyth
Keyword(s):  
Ionic Liquids ◽  
Transport Properties ◽  
Zinc Chloride ◽  
Magnesium Chloride ◽  
Metal Salt ◽  
Metal Salts ◽  
Storage Devices ◽  
Ion Interactions ◽  
Water Structuring ◽  
Influence Of Water

The addition of diluents to ionic liquids (ILs) has recently been shown to enhance the transport properties of ILs. In the context of electrolyte design, this enhancement allows the realisation of IL-based electrolytes for metal–air batteries and other storage devices. It is likely that diluent addition not only impacts the viscosity of the IL, but also the ion–ion interactions and structure. Here, we investigate the nano-structured 1-methyl-3-octylimidazolium chloride (OMImCl) with varying water concentrations in the presence of two metal salts, zinc chloride and magnesium chloride. We find that the choice of metal salt has a significant impact on the structure and transport properties of the system; this is explained by the water structuring and destructing properties of the metal salt.

scholarly journals Structural Analyses of [Li Salt+Triglyme)] and Ionic Transport in Li-Air Battery Using Molecular Dynamics Simulation

2020 ◽  
Vol 27 (1) ◽  
pp. 13-22
Author(s):  
Md Khorshed Alam ◽  
Wataru Yamamoto ◽  
Hiromitsu Takaba
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Force Fields ◽  
Ionic Transport ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Air Battery ◽  
Self Diffusion Coefficient

In this work, molecular dynamics (MD) study of triglyme (G3) solution containing lithium bis (trifluoro methyl sulfonyl) amide (Li[TFSA]) were investigated using classical atomistic force fields. G3 is a typical solvent used in non-aqueous Li-air battery. It shows here coordination of Li+ with G3 and [TFSA]- does not significantly change with increasing the concentration of G3 but self-diffusion coefficient of all the ions increases with increasing G3 concentration. The density of [Li(G3)[TFSA] complex decreases with increasing G3 concentration which lead to accelerate diffusivity of ions. Bangladesh Journal of Physics, 27(1), 13-22, June 2020

Effects of Temperature and Pore Size on Water Diffusion Inside Carbon Nanotubes

2015 ◽  
Author(s):  
Kuiwen Zhao ◽  
Zhenyu Liu ◽  
Huiying Wu
Keyword(s):  
Carbon Nanotubes ◽  
Diffusion Coefficient ◽  
Pore Size ◽  
Transport Properties ◽  
Water Diffusion ◽  
Pore Sizes ◽  
Self Diffusion ◽  
Nanotube Membranes ◽  
Effects Of Temperature ◽  
Self Diffusion Coefficient

Nanotube membranes show exceptional transport properties for water and other substances, which can be utilized in many attractive applications, such as molecular sieving, drug delivery, and water purification. To design effective nanotube membranes for these applications, it is necessary to understand the transport properties of water confined in nanotubes. The diffusion of water inside nanotubes plays an important role in this process. By performing extensive molecular dynamics simulations, we investigate the effects of temperature and pore size on water diffusion inside carbon nanotubes. The results demonstrate that the temperature dependence of self-diffusion coefficient of water inside carbon nanotubes is obviously different for various pore sizes. It can be found that for nanotube with diameter of 0.681 nm and 0.820–0.905 nm, the self-diffusion coefficient decreases remarkably with the decreasing temperature due to the change of water structure, which is not obvious for water in nanotubes with other pore sizes. This fundamental study attempts to provide deep insights in understanding the transport process across nanotube membranes.

scholarly journals Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4030
Author(s):  
Gengbiao Chen ◽  
Zhiwen Liu
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Surface Effect ◽  
Bulk Water ◽  
Self Diffusion ◽  
Average Diffusion Coefficient ◽  
Average Diffusion ◽  
Chain Lengths ◽  
Fluid Diffusion ◽  
Self Diffusion Coefficient

The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calculated by the Einstein method and the Green–Kubo method, so as to analyze the change rule between the modification degree of nanochannels and the diffusion coefficient of fluid water. The results showed that the diffusion coefficient of fluid water increased with the length of the modified chain. The average diffusion coefficient of fluid water in the hydroxylated nanochannels was 8.01% of the bulk water diffusion coefficient, and the diffusion coefficients of fluid water in the –(CH2)3CH3, –(CH2)7CH3, and –(CH2)11CH3 nanochannels were 44.10%, 49.72%, and 53.80% of the diffusion coefficients of bulk water, respectively. In the above four wall characteristic models, the diffusion coefficients in the z direction were smaller than those in the other directions. However, with an increase in the silylation degree, the increased self-diffusion coefficient due to the surface effect could basically offset the decreased self-diffusion coefficient owing to the scale effect. In the four nanochannels, when the local diffusion coefficient of fluid water was in the range of 8 Å close to the wall, Dz was greater than Dxy, and beyond the range of 8 Å of the wall, the Dz was smaller than Dxy.

scholarly journals Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Parisa Jahanbakhsh Bonab ◽  
Alireza Rastkar Ebrahimzadeh ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Diffusion Coefficient ◽  
Liquid Phase ◽  
Propionic Acid ◽  
Structural Parameters ◽  
Choline Chloride ◽  
Self Diffusion ◽  
Phenyl Propionic Acid ◽  
Donor And Acceptor ◽  
Experimental Values ◽  
Self Diffusion Coefficient

AbstractDeep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.

Self-diffusion coefficient of lithium in lithium oxide

1979 ◽  
Vol 87 (2-3) ◽  
pp. 341-344 ◽  
Author(s):  
Y. Oishi ◽  
Y. Kamei ◽  
M. Akiyama ◽  
T. Yanagi
Keyword(s):  
Diffusion Coefficient ◽  
Lithium Oxide ◽  
Self Diffusion ◽  
Self Diffusion Coefficient
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