  Ion hydrations are ubiquitous in natural and fundamental processes. A
quantitative analysis of a novel CO2 sorbent driven by ion hydrations was
presented by molecular dynamics (MD). We explored the humidity effect on the
diffusion and structure of ion hydrations in CO2 sorbent, as well as the
working mechanism of the moisture-swing CO2 sorbent. The discovery of the
diffusion coefficients of ions at different humidity levels can be applied to
design a new CO2 sorbent with superior performance. The molecular structure
analysis shows a higher precipitation rate of HCO3- ions than CO32- ions in a
dry surrounding, which leads to a more alkaline surrounding on CO2 sorbent that
may promote the absorption of CO2.
