A molecular dynamics study of carbon dioxide in water: diffusion,structure and thermodynamics

Atomistic simulations are reported of a model of CO₂ in water. CO₂ is modelled by partial charges and Lennard-Jones interaction sites on each atom; the SPC/E model for water is used. Good agreement with experiment is found for the translational diffusion constants. The variation of the dynamics with the potential parameter was investigated. As expected, the orientational correlation times increase as the magnitude of the quadrupole moment is increased, but the translational diffusion constants are found to be surprisingly insensitive to the magnitude of the CO₂ quadrupole moment. The translational friction coefficient was resolved into electrostatic, Lennard-Jones and cross-terms; the Lennard-Jones contribution is found to be the largest. Varying the Lennard-Jones size parameter affects both translational and reorientational motion. In order to try to understand these results further, the variation of solvation free energy was investigated and the solvent structure around carbon dioxide was examined as the electrostatic and Lennard-Jones parameters were changed. The temperature dependence of the self-diffusion constant of pure SPC/E water was determined.     

Hydrophobic/hydrophilic solvation: inferences from Monte Carlo simulations and experiments

In this study Monte Carlo simulations are used to determine the solvation properties of model hydrophobic (xenon and hard sphere) and hydrophilic (dimethyl ether) solutes in SPC/E water. Various contributions to the experimental solvation entropy, including the solvent reorganization entropy, have been determined. The main conclusion drawn, which is in accord with solubility data, is that poor solubility correlates with poor solute-water interaction. At room temperature, energy dominates the aqueous solubility of both hydrophobic and hydrophilic solutes, rather than entropy. However, at higher temperatures the solubility can pass through a minimum, and then entropy becomes dominant. Another interesting finding is the presence of larger than expected cavities in water. Two different simulation results support this finding. This unexpected hollow structure in water explains why a hard sphere solute is more soluble in water than in a comparable hard sphere or Lennard-Jones solvent. Hydrogen bonding causes water to aggregate into clusters that produce a few large cavities rather than many smaller cavities. The propensity for clustering also explains why water gives the illusion of being a low density liquid. Sufficient theoretical apparatus is developed to connect theoretical solvation properties to those measured by simulation and experiment. Finally, based on gas solubility, an intuitive hydrophobic/hydrophilic scale is developed.     

Extraction of Gold from ores and concentrates by leaching with the use of cyanides and alternative reagents

The problems associated with gold mining are considered from the standpoint of application of heap leaching, a method for gold recovery. Data on the kinetics and mechanism of gold dissolution in cyanide and alternative solvents [thiocarbamide solutions containing Fe(III) ions and hypochlorite-chloride bromine-bromide, iodine-iodide, and copper-thiosulfate solutions], which make it possible not only to improve the working efficiency in gold mining, but also to lessen the contamination of the environment with highly toxic compounds.Translated from Zhurnal Prikladnoi Khimii, Vol. 77, No. 10, 2004, pp. 1585–1604.Original Russian Text Copyright © 2004 by Kozin, Melekhin.     

Influence of ice conditions on the effectiveness of the resonant method of breaking ice cover by submarines

This paper describes a numerical model for analyzing the stress-strain state of ice cover which has fractures of various widths caused by hydrodynamic loads due to submarine motion. Calculations and experiments were performed using the model of unbreakable ice, and the results were used to obtain dependences of the amplitude of deflections and stress in ice cover on the width of the ice fracture. The behavior of ice cover under wave loading was studied.     

Variation in the wave resistance of an amphibian air-cushion vehicle moving over a broken-ice field

The nonstationary rectilinear motion of an amphibian air-cushion vehicle (AACV) on a water surface covered with finely broken ice is considered for various modes of velocity variation. The influence of the water depth, flotation parameters, and mode of motion on the wave resistance of the vehicle is analyzed. Maneuvering methods for increasing or decreasing the wave resistance of AACVs are proposed. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 48, No. 1, pp. 97–102, January–February, 2007.     

离子型共聚单体参与下的全氟丙烯酸酯无皂乳液共聚

离子型共聚单体参与下的全氟丙烯酸酯无皂乳液共聚;全氟烷基丙烯酸酯;无皂乳液;离子型共聚单体     

Instability development on the charged free surface of a horizontal liquid layer with thermal convection

The instability of the charged free surface of a horizontal liquid layer heated from the solid bottom against excess electric charge is studied theoretically for the case in which this type of instability is combined with thermal-convective instability. The structure of the total spectrum of unstable wave flows and physical parameters influencing the structure of the spectrum are determined.