Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights from abInitio Calculations

2012 ◽  
Vol 116 (31) ◽  
pp. 9460-9466 ◽  
Author(s):  
Quan Wan ◽  
Leonardo Spanu ◽  
Giulia Galli
Keyword(s):  
Sulfate Anion ◽  
Anion Clusters ◽  
Abinitio Calculations

Formation of water chemistry in the Modonkul river under the action of mine drainage effluent

2020 ◽  
pp. 56-66
Author(s):  
Z. I. Khazheeva ◽  
S. S. Sanzhanova
Keyword(s):  
Water Chemistry ◽  
Mine Drainage ◽  
High Concentration ◽  
Catchment Basin ◽  
Sulfate Anion ◽  
Concentrated Flow ◽  
Sodium Calcium ◽  
Calcium Cation ◽  
Calcium Magnesium ◽  
The Town

The Dzhida ore field in the Zakamensk district of Buryatia features high concentration of mineralization within a small area. The Dzhida deposit is composed of complex ore. The ore field contains commercial-value primary deposits: Pervomai stockwork of molybdenum, Kholtoson tungsten lode and Inkur stockwork of tungsten. The Modonkul river catchment basin lies inside the Dzhida ore field. A real threat to the town of Zakamensk is created by manmade sand-bulk (old) tailings and slurry dump. By now, the concentrated flow of natural and man-made sand enters the low terrace and floodplain of the Modonkul river in the form of a talus train. This study is focused on the influence of the mine drainage effluent and the Inkur tributary on the water chemistry in the Modonkul river. 80 water samples were taken from the surface layer 0-0.5 m thick at five stations. Physicochemical indices of water were measured at the water sampling points, and the water chemistry was analyzed in a laboratory. In the background conditions, cations and anions in the Modonkul water chemistry range in decreasing order as follows: Са2+ > Mg2+ > Na++К+ и HCO - > SO 2- > Cl-. In the zone of mixture of natural and mine process water, the chemistry changes: from hydrocarbonate to sulfate (anion), from calcium-magnesium to sodium-calcium (cation). Downstream the natural chemistry changes to the hydrocabonate-sulfate composition, with prevailing content of calcium in cations. Iron content of water lowers 3-4 times after influx of mine effluents, while the contents of Mn, Zn, Co and Cd grow and then decrease downstream.

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

Effect of High Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI

2018 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Polymer Electrolyte ◽  
Salt Concentration ◽  
Rational Design ◽  
Material System ◽  
Ion Dynamics ◽  
High Concentration ◽  
Anion Clusters ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

<div> <div> <div> <p>The model and analysis methods developed in this work are generally applicable to any polymer electrolyte/cation-anion combination, but we focus on the currently most prominent polymer electrolyte material system: poly(ethylene) oxide/Li- bis(trifluoromethane) sulfonamide (PEO + LiTFSI). The obtained results are surprising and challenge the conventional understanding of ionic transport in polymer electrolytes: the investigation of a technologically relevant salt concentration range (1 - 4 M) revealed the central role of the anion in coordinating and hindering Li ion movement. Our results provide insights into correlated ion dynamics, at the same time enabling rational design of better PEO-based electrolytes. In particular, we report the following novel observations. 1. Strong binding of the Li cation with the polymer competes with significant correlation of the cation with the salt anion. 2. The appearance of cation-anion clusters, especially at high concentration. 3. The asymmetry in the composition (and therefore charge) of such clusters; specifically, we find the tendency for clusters to have a higher number of anions than cations.</p> </div> </div> </div>

scholarly journals The study on the reaction of gas-phase Cr<sub><italic>x</italic></sub>N<sup>−</sup> (<italic>x=</italic>2–7) anion clusters with CO<sub>2</sub>

2020 ◽  
Vol 50 (9) ◽  
pp. 1169-1176
Author(s):  
Haiyan Zhou ◽  
Ming Wang ◽  
Jiatong Cui ◽  
Chuanxin Sun ◽  
Jiabi Ma
Keyword(s):  
Gas Phase ◽  
Anion Clusters

Acidity measurements in THF. III. Aldimines and ketimines

1983 ◽  
Vol 61 (12) ◽  
pp. 2729-2734 ◽  
Author(s):  
Robert R. Fraser ◽  
Monique Bresse ◽  
Noemi Chuaqui-Offermanns ◽  
K. N. Houk ◽  
N. G. Rondan
Keyword(s):  
Nmr Spectroscopy ◽  
Methyl Iodide ◽  
Quantitative Estimation ◽  
Steric Effects ◽  
Alkyl Substitution ◽  
C Nmr ◽  
Abinitio Calculations

The relative acidities of fiteen aldimines and ketimines have been measured in THF using either 13C nmr spectroscopy or trapping experiments with methyl iodide. The pKA's are found to vary over a range of more than four pK units. The effects of structure on acidity indicate the acid-weakening effect of alkyl substitution in ketimines to be due to steric effects. This interpretation is supported by the results of abinitio calculations. The data also permit a quantitative estimation of the preference for the syn configuration of lithiated imines to be at least four kcal/mol. The anti selectivity previously reported for the lithiation of endocyclic imines can be accounted for by angular constraints, as indicated by both abinitio calculations and pKa data on this class of imine.

A novel 3D supramolecular inorganic–metal–organic architecture with honeycomb-like motifs directed by the water tetramer and sulfate anion

2008 ◽  
Vol 11 (2) ◽  
pp. 129-133 ◽  
Author(s):  
Hong Wang ◽  
Jian-Qiang Liu ◽  
Ya-Nan Zhang ◽  
Yao-Yu Wang ◽  
Gui-Lin Wen ◽  
...  
Keyword(s):  
Sulfate Anion ◽  
Metal Organic ◽  
Organic Architecture

scholarly journals Reaction of tungsten anion clusters with molecular and atomic nitrogen

2003 ◽  
Vol 119 (19) ◽  
pp. 10307-10312 ◽  
Author(s):  
Young Dok Kim ◽  
Davor Stolcic ◽  
Matthias Fischer ◽  
Gerd Ganteför
Keyword(s):  
Atomic Nitrogen ◽  
Anion Clusters

Two supramolecular compounds constructed by polyacid anion clusters: Synthesis, characterization and performance research

2021 ◽  
pp. 1-10
Author(s):  
Xiao-Yu Guo ◽  
Xiao-Jia Wang ◽  
Zhe Liu ◽  
Yue-Yan Liu ◽  
Jie Liu ◽  
...  
Keyword(s):  
Organic Dyes ◽  
High Adsorption ◽  
Single Crystal Diffraction ◽  
Supramolecular Compounds ◽  
Inorganic Hybrid ◽  
X Ray ◽  
Anion Clusters ◽  
High Adsorption Capacity ◽  
And Performance ◽  
Performance Research

In this paper, two novel organic-inorganic hybrid supramolecule compounds {[Cu·L1’·H2O]·(α-Mo8O26)0.5}n 1 and compound {[Cu·L2’·H2O]·(α-Mo8O26)0.5}n 2 have been synthesized [L1’ = 1, 3-bis (4-carboxylpyridine) propane dibromide, L2’ = 1, 4-bis (4-carboxylpyridine) butane dibromide]. Compounds 1 and 2 have been expressly confirmed by PXRD, IR, X-ray single crystal diffraction and TG. Last, the study found that compounds 1 and 2 have obvious adsorption effects on MB and RhB organic dyes, and compound 2 has high adsorption capacity for MB.

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