Abstract
A molecular dynamics simulation has been performed on the greenhouse gases carbon dioxide and methane dissolved in a sodium chloride aqueous solution, as a simple model of seawater. A carbon dioxide molecule is also treated as a hydrogen carbonate ion. The structure, coordination number, diffusion coefficient, shear viscosity, specific heat, and thermal conductivity of the solutions have been discussed. The anomalous behaviors of these properties, especially the negative pressure dependence of thermal conductivity, have been observed in the higher-pressure region.
Highlights
The reason for the global warming of the earth’s climate seems undoubtedly attributable to the increasing of greenhouse gases, especially carbon dioxide (CO2) in the atmosphere
In addition to the soluble property of CO2 in water, the increasing concentration of CO2 in the atmosphere and the warmer climate may accelerate the dissolution of CO2 into seawater, which can be modeled as a sodium chloride (NaCl) aqueous solution [3]
Few molecular dynamics (MD) studies on CO2 and NaCl aqueous solutions are available in the literature [4]
Summary
The reason for the global warming of the earth’s climate seems undoubtedly attributable to the increasing of greenhouse gases, especially carbon dioxide (CO2) in the atmosphere. In addition to the soluble property of CO2 in water, the increasing concentration of CO2 in the atmosphere and the warmer climate may accelerate the dissolution of CO2 into seawater, which can be modeled as a sodium chloride (NaCl) aqueous solution [3]. The dissolved CO2 molecules, react with water molecules to create bicarbonate (HCO3 ́) and carbonate (CO32 ́) ions in the seawater. We will show the results of MD on seawater saturated with HCO3 ́ ions as a more realistic model [8]. We believe the results of these investigations will be a part of the fundamental data of the ocean environment
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