  Accurate prediction of a gas solubility in a liquid is crucial in many areas
of chemistry, and a detailed understanding of the molecular mechanism of the
gas solvation continues to be an active area of research. Here, we extend the
idea of constant chemical potential molecular dynamics (C{\mu}MD) approach to
the calculation of the gas solubility in the liquid under constant gas chemical
potential conditions. As a representative example, we utilize this method to
calculate the isothermal solubility of carbon dioxide in water. Additionally,
we provide microscopic insight into the mechanism of solvation that
preferentially occurs in areas of the surface where the hydrogen network is
broken.
