Salt-in-water and water-in-salt electrolytes: the effects of the asymmetry in cation and anion valence on their properties
文献信息
Andresa Messias, Débora A. C. da Silva, Eudes E. Fileti
We investigated the structural, dynamic, energetic, and electrostatic properties of electrolytes based on the ion pairs LiCl and Li2SO4. Atomistic molecular dynamics simulations were used to simulate these aqueous electrolytic solutions at two different concentrations 2 M (normal) and 21 M (superconcentrated, WiSE). The effects of the valence asymmetry of the Li2SO4 electrolyte were also discussed for both salt concentrations. Our results differ in the physical aspect of pure electrolytes, showing the drastic effect of high concentration, in particular on the viscosity, which is dramatically increased in WiSE. This is a consequence of their reduced ionic mobility and has a direct effect on ionic conductivity. Also, our results for graphene-based supercapacitors, as indicated by some experimental work, do not indicate any better performance of WiSEs over normal electrolytes. In fact, the differences in the total capacitance, due to the concentration of ions, presented by both electrolytes are negligible. The valence asymmetry can be clearly observed in some properties but for most of them its effects could not be quantified or isolated.
期刊推荐

Electroanalysis

Bioorganic & Medicinal Chemistry

Main Group Chemistry

Journal of the Indian Institute of Science

Biocatalysis and Biotransformation

Critical Reviews in Solid State and Materials Sciences

Polycyclic Aromatic Compounds

Journal of Chemical Sciences

Herald of the Russian Academy of Sciences

Medicinal Chemistry Research
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




