Ion-pairing extraction and their reaction modeling of anionic M-Cl species with cationic NTAamide(C6) extractant and comparison with density functional theory calculations

Kinoshita, Ryoma; Sasaki, Yuji; Kaneko, Masashi; Matsumiya, Masahiko*; Shinoku, Kota*; Shiroishi, Hidenobu*

Hydrometallurgy, 222, p.106159_1 - 106159_12, 2023/10

https://doi.org/10.1016/j.hydromet.2023.106159

Solvent extraction is conducted using a total of 20 metals revealing high stability constants with Cl and hexahexyl-nitrilotriacetamide (NTAamide(C6)) extractant. The metals used here may behave as anions at high Cl concentrations, and NTAamide(C6), which contains a tertiary N atom, is protonated under acidic conditions. Most of the metal ions in this study display higher distribution ratios (D(M)) from HCl than those from HNO, and exhibit 1:1 stoichiometries with NTAamide. Following the experimental results, the association constants and distribution coefficients of the group 12 elements are calculated via ion-pair extraction modeling using density functional theory calculations, and the simulations of D yield calculated values with the same trend as that of the measured values.

Investigation of the fragmentation of core-ionised deoxyribose; A Study as a function of the tautomeric form

Herv du Penhoat, M.-A.*; Kamol Ghose, K.*; Gaigeot, M.-P.*; Vuilleumier, R.*; Fujii, Kentaro; Yokoya, Akinari; Politis, M.-F.*

Physical Chemistry Chemical Physics, 17(48), p.32375 - 32383, 2015/12

https://doi.org/10.1039/C5CP05196G

Ab initio molecular dynamics for simple liquid metals based on the hypernetted-chain approximation

; Chihara, Junzo

Molecular Simulation, 16, p.31 - 46, 1996/00

https://doi.org/10.1080/08927029608024059

no abstracts in English

Application of potential constants: Electronic chemical potentials of polyatomic molecules, VIII

; Suzuki, Kazuya

Spectrochimica Acta, Part A, 50(6), p.1057 - 1063, 1994/00

no abstracts in English

Application of potential constants: Molecular chemical potential changes on formation of heteronuclear diatomic molecules, VI

Spectrochimica Acta, Part A, 49(1), p.81 - 94, 1993/00

no abstracts in English

Atomic kinetic energy functional in density functional theory

Owada, Ken

Journal of Chemical Physics, 78(3), p.1414 - 1419, 1983/00

https://doi.org/10.1063/1.444883

no abstracts in English

Edge structures of montmorillonite; A Density functional theory study

Sakuma, Hiroshi*; Tachi, Yukio; Yotsuji, Kenji; Kawamura, Katsuyuki*

no journal, , 

Clay minerals are good adsorbents of many toxic elements of molecules in natural environment, because of their large surface areas and their high affinity to organic and inorganic materials. The adsorption sites of ions and molecules on the basal planes can be estimated by experiments and computer simulations based on the simple surface structure. While the adsorption of ions and molecules on the edge planes of clay minerals is poorly understood due to the absence of established model of the edge structures. In this study, the edge structures of montmorillonite were examined by the first-principles calculations based on the density functional theory. The effect of isomorphous substitution, layer charge, and positions of interlayer cations was evaluated for four different edge planes by calculating the surface energy. The acidity constant of the edges were calculated by an empirical method. We will discuss possible adsorption sites of cations on these edges.