Theoretical study of microscopic solvation of NaOH in water: NaOH(H2O)n, n = 1-10

► A systematic study on solvation of a NaOH molecule in water under DFT is performed. ► Critical number of water molecule required to dissolve one NaOH is found to be five. ► The hydrogen bonding interaction plays a key role in NaOH solvation process. ► Provide a better understanding of diverse chemical processes encounters in biology.