2 research outputs found
Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids
The
molecular structure of novel ionic liquids based on cholinium
amino acids (ChAA-ILs) has been analyzed. The polarization charge
density for all ion pairs has been examined as a function of the hydrophobicity
of the anion. The COnductor-like Screening MOdel Ļ-profiles
and Ļ-potentials have been obtained and used to interpret the
chemical behavior of ChAA-ILs. Some physicochemical properties such
as density and viscosity have been estimated using the COnductor-like
Screening MOdel for Realistic Solvation method. Furthermore, the effects
of polarization on the molecular structure, physicochemical properties,
and hydrophobicities have been evaluated. Finally, the results obtained
have been compared with experimental data
Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene
Carbon
materials have a range of properties such as high electrical
conductivity, high specific surface area, and mechanical flexibility
are relevant for electrochemical applications. Carbon materials are
utilized in energy conversion-and-storage devices along with electrolytes
of complementary properties. In this work, we study the interaction
of highly concentrated electrolytes (ionic liquids) at a model carbon
surface (circumcoronene) using density functional theory methods.
Our results indicate the decisive role of the dispersion interactions
that noticeably strengthen the circumcoroneneāion interaction.
Also, we focus on the adsorption of halide anions as the electrolytes
containing these ions are promising for practical use in supercapacitors
and solar cells