18 Result(s)
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Article
Structural parameters of alanine zwitterion hydration from the data of the integral equation method in the RISM approximation
The structural parameters of alanine zwitterion hydration in water were studied by means of the integral equation method in the framework of the 1D-RISM approximation. According to the calculations, ∼5.9 water...
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Article
Hydration of methylamine and methylammonium ion: structural and thermodynamic properties from the data of the integral equation method in the RISM approximation
The structural and thermodynamic properties of hydration of methylamine and methyl-ammonium ion were investigated by the integral equations method in the RISM approximation. According to calculations, the aver...
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Article
The features of structurization of the dilute aqueous solution of lithium chloride at the near-critical and supercritical conditions
Method of integral equations in the RISM approximation was used for the study of the structural properties of the dilute aqueous solution of lithium chloride in the near-critical and supercritical state. The f...
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Article
On calculations of the ion hydration free energy within the framework of the RISM approach
The results of calculations of the hydration free energy for monovalent ions by the in- tegral equation method within the framework of the RISM approach with different sets of parameters of the Lennard-Jones p...
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Article
Structural characteristics of the rubidium fluoride aqueous solutions under standard conditions
The method of integral equations in XRISM-approximation was used to calculate structural parameters of the RbF aqueous solutions in the concentration range 2.22–11.1 m at standard conditions (T = 298 K, p = 0.1 M...
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Article
Features of ion hydration and ion association in sub- and supercritical aqueous solutions of rubidium bromide
Results of investigations by the integral equation method in the XRISM approximation of features of structure formation in sub- and supercritical 0.5 M aqueous solution of RbBr. As the system passes from the s...
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Article
Structural parameters of aqueous solutions of potassium fluoride under hydrothermal conditions
The structural parameters of aqueous KF solutions with concentrations of 10 and 20 wt % in the temperature range 473–623 K (p 18.7–24.6 MPa), obtained by the method of integral equations, are presented and compar...
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Article
Effect of electrolyte additions and temperature on the structure self-organization of the water subsystem in water-supercritical Co2-NaCl ternary mixtures
The effect of electrolyte additions (6, 15, 23 wt % NaCl) and temperature (T 313–633 K, p 250 bar) on the structural state of the water subsystem in the water-rich phase of the water-supercritical CO2-NaCl ternar...
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Article
Influence of isobaric heating of hydrogen bonding in precritical water
IR spectroscopy and statistical mechanic calculations were used to study the influence of isobaric heating (p 250 bar, T 493–633 K) on H-bond distribution in precritical water. As the temperature rises, the inter...
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Article
Special features of ion association in concentrated LiCl aqueous solutions at various temperature
The influence of high (up to 623 K) and low (up to 138 K) temperatures on ion association in 18.5–3.7 molar aqueous LiCl solutions was studied. It was found that the ion association in concentrated and highly ...
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Article
Special features of structure formation of sodium chloride concentrated aqueous solution on its passing to supercritical state
Structural properties of aqueous 4.37 M solution of NaCl under sub-and supercritical conditions (p 25 MPa, T 450–750 K) were studied by the method of integral equations in the atom-atom approximation. The passing...
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Article
Specific Structural Features of Concentrated Aqueous Solutions of Potassium Iodide in a Wide Temperature Range
The structural characteristics of concentrated aqueous solutions of KI under the conditions of isobaric heating (P 20 MPa, T 298–623 K) were studied by the method of integral equations. As the temperature is incr...
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Article
Structural Characteristics of Concentrated Aqueous Solutions of Lithium Bromide under Extreme Conditions, Evaluated by the Method of Integral Equations
The influence of temperature (T 298-623 K) at constant pressure (P 200 bar) on the structure of aqueous solutions LiBr:nH2O (n = 15, 8, 4) was studied using the method of integral equations. In the less concentra...
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Article
Features of Cation Hydration in Concentrated Aqueous Solutions of MeCl (Me = Li, Na, K, Rb): A Study by the Method of Integral Equations
The structural features of concentrated aqueous solutions of MeCl (Me = Li, Na, K, Rb; molar ratio [salt] : [water] = 1 : 15) at 293 K and 0.1 MPa were studied by the method of integral equations. The calculat...
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Article
Structure formation features of water and concentrated aqueous lithium halide solutions at low temperatures from the data of integral equation method
The structure of water and the influence of halide ions on the structure formation of concentrated LiX : H2O (1 : 5; X = Cl, Br, I) solutions at low temperatures were studied by the method of integral equations. ...
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Article
Structural Parameters of Concentrated Aqueous Solutions of Lithium Chloride under Extreme Conditions, Determined by the Method of Integral Equations: Effect of Isothermal Compression
The structure formation in aqueous solutions of LiCl, LiCl : nH2O (n = 3.15, 8.05, 14.90), under conditions of isothermal compression (T 523 K, P 100-1500 bar) was studied by the method of integral equations. Iso...
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Article
Structural parameters of concentrated aqueous solutions of LiCl under extreme conditions, as calculated by the method of integral equations. Effect of temperature
Peculiarities of structure formation of aqueous LiCl solutions at different salt : water molar ratios (LiCl : n H2O, n = 3.15, 8.05, 14.90) under conditions of isobaric heating (p = 100 bar, T = 298, 323—523 K, Δ
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Article
Investigation of the structure of concentrated aqueous solution of LiCl at low temperatures by the method of integral equations
Peculiarities of the formation of the structure of aqueous LiCl solution (at a salt: water molar ratio of 1:5.3) in the temperature range 298-138 K were studied by the method of integral equations. Analysis of...
