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We study reactivity and leaching at the calcium sodium borosilicate (CNBS)-water interface by means of a Car-Parrinello ab initio molecular dynamics simulation over a simulation time of 100 ps. With an emphasis on the comparison between the behaviors of Ca 2+ and Na + cations at the CNBS glass-water interface, different mechanism events during the trajectory are revealed, discussed, and correlated with other density functional theory calculations. We show that Na + ions can be released in solution, while Ca 2+ cannot leave the surface of CNBS glass. This release is correlated with the vacancy energy of Ca 2+ and Na + cations. Here, we found that the CNBS structure with the Na + cation vacancy is energetically more favorable than the structure with the Ca 2+ cation vacancy. The calcium adsorption site has been shown to have a greater affinity for water than can be found in the case of the sodium site, demonstrating that affinity may not be considered a major factor controlling the release of cations from the glass to the solution.