Effect of Dissolution of Methane in Aqueous NaCl Solution: A Molecular Dynamics Study

Abstract

Molecular dynamics simulation of methane and sodium chloride aqueous solution has been performed in the similar concentration to seawater. The effects of pressure on the structure, transport properties and phonon spectrum of the solute and solvent have been investigated at various pressures corresponding to the depth of the sea. The most significant difference has been detected in the phonon spectrum caused by methane.

Effect of Greenhouse Gases Dissolved in Seawater

“…The essential numerical procedure of this MD simulation study is the same as our previous works on aqueous solutions [7,8,12,40]; however, the fundamental part of the procedure is described as follows for the reader’s benefit.…”

“…In this study, we wish to show the results of a MD simulation of the methane and NaCl aqueous solution system, as a model of methane dissolved into seawater. The change of structure, the coordination number, and the thermal conductivity will be discussed under the various pressures, corresponding to different sea depths [12]. We believe the results of these investigations will be a part of the fundamental data of the ocean environment.…”