Dynamic behavior and some of the molecular properties of water molecules in pure water and in magnesium chloride solutions

1987 ◽  
Vol 91 (6) ◽  
pp. 1639-1645 ◽  
Author(s):  
R. P. W. J. Struis ◽  
J. De Bleijser ◽  
J. C. Leyte
Keyword(s):  
Dynamic Behavior ◽  
Magnesium Chloride ◽  
Pure Water ◽  
Molecular Properties ◽  
Water Molecules ◽  
Chloride Solutions

Fractionation of Hydrogen Isotopes in Aqueous Lithium Chloride Solutions

1988 ◽  
Vol 43 (5) ◽  
pp. 449-453 ◽  
Author(s):  
Masahisa Kakiuchi
Keyword(s):  
Oxygen Isotope ◽  
Isotope Effect ◽  
Lithium Chloride ◽  
Structural Changes ◽  
Platinum Catalyst ◽  
Pure Water ◽  
Free Water ◽  
Hydrogen Gas ◽  
Water Molecules ◽  
Chloride Solutions

The D/H ratio of hydrogen gas in equilibrium with water vapor over aqueous lithium chloride solutions was measured at 25 °C, using a hydrophobic platinum catalyst. Experimental details are described. The hydrogen isotope effect between the solution and pure water depends linearly on the LiCl concentration up to ca. 12 m, and at higher concentrations a marked deviation from linearity takes place, as was also observed for the oxygen isotope effect measured by Bopp et al. On the basis of these hydrogen and oxygen isotope effects it is concluded that H218O is enriched in the water molecules coordinated to Li+ ions and HD16O is enriched in the free water molecules of the solution. The observed deviation from linearity for concentrations higher than ca. 12m is interpreted in terms of structural changes in the hydration sphere of the Li+ ions.

Computational Modeling Reveals Key Molecular Properties And Dynamic Behavior Of Dot1l And Partnering Complexes Involved In Leukemogenesis

2021 ◽  
Author(s):  
Timothy J. Stodola ◽  
Young‐In Chi ◽  
Thiago M. De Assuncao ◽  
Elise N. Leverence ◽  
Swarnendu Tripathi ◽  
...  
Keyword(s):  
Computational Modeling ◽  
Dynamic Behavior ◽  
Molecular Properties

CONDUCTANCES OF LITHIUM NITRATE SOLUTIONS IN ETHYL ALCOHOL AND ETHYL ALCOHOL - WATER MIXTURES AT 25.0 °C.

1956 ◽  
Vol 34 (9) ◽  
pp. 1232-1242 ◽  
Author(s):  
A. N. Campbell ◽  
G. H. Debus
Keyword(s):  
No Value ◽  
Ethyl Alcohol ◽  
Pure Water ◽  
Lithium Ion ◽  
Water Molecules ◽  
Lithium Nitrate ◽  
Absolute Alcohol ◽  
Pure Alcohol ◽  
Alcohol Water ◽  
Nitrate Solutions

The conductances of solutions of lithium nitrate in 30, 70, and 100 weight per cent ethyl alcohol have been determined at concentrations ranging from 0.01 molar up to saturation, at 25 °C. The densities and viscosities of these solutions have also been determined. The data have been compared with the calculated conductances obtained from the Wishaw–Stokes equation. The agreement is fairly good up to, say, 2 M, for all solvents except absolute alcohol. In the latter solvent there is no value of å, the distance of closest approach, which will give consistent values of the equivalent conductance. In passing from pure water to pure alcohol, the value of å increases progressively and this we attribute to a change in the solvation of the lithium ion from water molecules to alcohol molecules. Some further calculations incline us to the view that the nitrate ion, as well as the lithium ion, is solvated to some extent, at least in alcohol.

scholarly journals Obtaining artificial carnallites from magnesium chloride brines

2020 ◽  
Vol 56 (2) ◽  
pp. 229-234
Author(s):  
V. V. Shevchuk ◽  
T. N. Potkina ◽  
A. I. Vaitenka ◽  
O. V. Smetanina
Keyword(s):  
Calcium Chloride ◽  
Magnesium Chloride ◽  
Calcium Sulfate ◽  
Raw Materials ◽  
Potassium Sulfate ◽  
Sulfate Ions ◽  
Chloride Solutions ◽  
Excess Concentration ◽  
Almost All ◽  
Complete Precipitation

The excess of magnesium chloride brines is formed during the polymineral ores processing in order to obtain potassium sulfate. One way to regenerate such brines is to produce artificial carnallite. It is necessary to purify these brines from sulfates for their further use as raw materials for the artificial carnallite production. In this work, the process of desulfurization of magnesium chloride brines with a solution of calcium chloride is studied. The temperature and the processing time, the magnesium chloride solutions concentration and the consumption of desulfurizing agent (calcium chloride) influence on the degree of magnesium chloride solutions purification from sulfate ions was determined. It has been established that almost all sulfate ions interact with calcium ion in 15 minutes and the desulfurization degree reaches 98,08 %. The increase in duration of the suspension mixing is necessary in order to establish equilibrium in the system and relieve the supersaturation in the solution. It has been shown that with increasing solutions saturation with MgCl2, the degree of the magnesium chloride brines purification from SO4 2– ion increases. Complete precipitation of calcium sulfate requires a certain excess concentration of calcium chloride.

Hydrogen Isotope Fractionation in Aqueous Alkaline Earth Chloride Solutions

2007 ◽  
Vol 62 (12) ◽  
pp. 721-728 ◽  
Author(s):  
Masahisa Kakiuchi
Keyword(s):  
Isotope Effect ◽  
Hydrogen Isotope ◽  
Alkaline Earth ◽  
Platinum Catalyst ◽  
Pure Water ◽  
Pressure Ratio ◽  
Hydrogen Gas ◽  
Chloride Solutions ◽  
Aqueous Chloride ◽  
Hydrogen Isotope Effect

The D/H ratio of hydrogen gas in equilibrium with aqueous alkaline earth (Mg, Ca, Sr or Ba) chloride solutions measured at 25◦C using a hydrophobic platinum catalyst, was found to be higher than the D/H ratio equilibrated with the applied pure water. The hydrogen isotope effect between such solutions and pure water changes with the molality of the solutions. The order of the D/H ratios in alkaline earth chlorides is found to be BaCl2 > SrCl2 ≥ CaCl2 ≥ MgCl2. The hydrogen isotope effect in the aqueous chloride solutions of Mg, Ca, Sr or Ba ions is significantly larger than that in the aqueous chloride solutions of Li, Na, K or Cs ions. For MgCl2 and CaCl2 solutions, the hydrogen isotope effect is opposite to the oxygen isotope effect. The results are compared with the free energy change of transfer from H2O to D2O, and are discussed for the vapour pressure ratio of H2O and D2O of CaCl2 solutions.

Leaching kinetics of lead from lead (II) sulphate in aqueous calcium chloride and magnesium chloride solutions

1997 ◽  
Vol 47 (1) ◽  
pp. 137-147 ◽  
Author(s):  
Dragan Sinadinović ◽  
Željko Kamberović ◽  
Aleksandar Šutić
Keyword(s):  
Calcium Chloride ◽  
Magnesium Chloride ◽  
Leaching Kinetics ◽  
Chloride Solutions ◽  
Kinetics Of

A Molecular Dynamics Study of Aqueous Solutions II. Cesium Chloride in H2O

1975 ◽  
Vol 30 (6-7) ◽  
pp. 789-796 ◽  
Author(s):  
P. C. Vogel ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperatures ◽  
Pure Water ◽  
Pair Correlation ◽  
Cesium Chloride ◽  
Pair Interaction ◽  
Chloride Ions ◽  
Water Molecules ◽  
Static Properties ◽  
Average Potential Energy

Abstract Results of a molecular dynamics study of an aqueous CsCl solution are reported. The system consisted of 216 particles, 200 water molecules, 8 cesium ions and 8 chloride ions and was run over 8000 time steps equivalent of 9 · 10-13 sec. On the basis of radial pair correlation functions, average potential energy of the water molecules and pair interaction energy distribution the static properties of the first hydration shells of the ions are discussed in detail. The self diffusion coefficient for the water molecules is calculated and compared with NMR measurement as well as with molecular dynamics calculations for pure water at elevated temperatures and pressures.

β-cyclodextrine and Water: Semiempirical Calculations

1996 ◽  
Vol 51 (8) ◽  
pp. 950-956 ◽  
Author(s):  
C. Margheritis ◽  
C. Sinistri
Keyword(s):  
Electrostatic Interactions ◽  
Pure Water ◽  
Water Molecules ◽  
Atomic Charges ◽  
Compensation Mechanism ◽  
Interaction Energies ◽  
Water Interaction ◽  
Circular Arrangement ◽  
Unfavorable Condition ◽  
Consequent Increase

Abstract AM1 and PM3 calculations were carried out on ß-cyclodextrine (ß-CD) undecahydrate in the experimental conformation at 120 K. The calculated ß-CD/water interaction energies are very small and indicative for each water molecule of an unfavorable condition in respect to that of pure water. The conformationally optimized system was also studied: ß-CD appears highly symmetrical with negligible dipole moment, mainly because of the circular arrangement of the single vectors. Primary hydroxyls can easily rotate, while the secondary ones are stabilized by heteroannular hydrogen bonds and homoannular electrostatic interactions due to the consequent increase of the atomic charges. The ß-CD/water interaction energies in the optimized hydrated system are not significantly different from the experimental ones. This almost hydrophobic character is also shown by MM equilibrated solutions: all water molecules are rejected beyond 2.4 Å; between 2.4 and 2.9 Å highly structured water is present. From a purely enthalpic standpoint the molecule hydration appears highly improbable, thus the formation of ß-CD 11 H20 must involve a compensation mechanism.

Evaluation of thermodynamic properties and correlation of L-glutamic acid solubility in some aqueous chloride solutions from 298.15 to 323.15 K

2019 ◽  
Vol 97 (8) ◽  
pp. 615-620
Author(s):  
Mustafa Jaipallah Abualreish ◽  
Adel Noubigh
Keyword(s):  
Thermodynamic Properties ◽  
Aqueous Solutions ◽  
Glutamic Acid ◽  
Pure Water ◽  
Gravimetric Method ◽  
Chloride Salt ◽  
Salting Out ◽  
Chloride Solutions ◽  
Aqueous Chloride ◽  
The Impact

This paper investigates the solubility–temperature dependence data for L-glutamic acid (Glu) in water and in some chloride salt (NaCl and KCl) aqueous solutions. Solubility data were determined from 293.15 to 318.15 K under atmospheric pressure by using a thermostatted reactor and the gravimetric method. After the investigation of the impact of inorganic salts on the solvency of Glu, it was found that the salting-out effect decreases in the following order: sodium chloride > potassium chloride. Results demonstrated that the solubility, in unadulterated water and in aqueous chloride solutions, increased with a rising temperature. The experimental data were well correlated by the semi-empirical equation. Using the measured solubilities, the standard molar thermodynamic properties of transfer of Glu (ΔtrG°, ΔtrH°, and ΔtrS°) from pure water to aqueous solutions of the chloride salts were estimated.

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