On the influence of molecular structure on the conductivity of electrolyte solutions - sodium nitrate in water

Abstract

Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation of transport properties in connection with the associative mean spherical approximation (AMSA). The effective interactions between ions in solutions are derived with the help of Monte Carlo and Molecular Dynamics calculations on the Born-Oppenheimer level. This work is based on earlier theoretical and experimental studies of the structure of concentrated aqueous sodium nitrate solutions.

Water‐based Supercapacitors with Amino Acid Electrolytes: A Green Perspective for Capacitance Enhancement

“…The analytical expression of e HL E ð Þ is given by the Iglic-Gongadze model, [18,46] as summarized in the Supplementary Information. Briefly, the bulk e r of 2 M NaNO 3 aqueous solution is assumed to be 58 according to the Molecular Dynamics (MD) and dielectric spectroscopy data, [49,50] while for 10 m ( c H2O �40 %w) L-lysine solution, e r was assumed to be 300, as derived from bulk dielectric spectroscopy at 296 K. [23] Finally for L-proline, experimental data at our 10 m concentration is not available, so that an indicative value of e r = 180 were used for 10 m Pro + 2 M NaNO 3 . This value can be considered as a conservative estimate from the experimental e r measured for 5.569 M L-proline (i. e.,182).…”

“…The thickness of the Helmholtz layer is not known with precision, but we performed a sensitive analysis on a reasonable range based on neutron diffraction data [48] and MD-simulated radial pair distribution function g(r). [49,51] The position of the first peak in the g(r) is an indication for the thickness of the monomolecular Helmholtz layer at the electrode/electrolyte interface. In [44] , the hydrated ionic radius is rated 3.58 Å for Na + and 3.35 Å for NO 3 À , while the radii for L-proline and L-lysine the respective radii are 3.61 Å and 5.02 Å, respectively, based on the analysis of contacting residues in existing proteins.…”

Statistical theory of individual activity coefficients of electrolytes including multiple ionic charges

“…Most of the values were given already in [18]. We are of opinion that the most important data about contact distances may be obtained from MC and MD simulations as presented, e.g., in [22,24]. We have added a few not so well studied ions as La and Cd.…”

Jones-Ray effect on the organization of lysozyme in the presence of NaNO3 at an air/water interface: is it a cause or consequence?

“…Krienke in his work on the inuence of molecular structure on the conductivity of sodium nitrate in water has shown that the dielectric constants decrease for the higher NaNO 3 concentrations. 48,49 Thus as NaNO 3 concentration increases beyond 50 mM, the solution should behave almost like pure buffer. In order to conrm this, a plot of surface tension against time has been analyzed.…”