The effect of urea mole fraction on the solvation structure using molecular dynamics simulations

We examine the local structure and solvation properties of urea in water at various mole fractions using molecular dynamics simulations. The study investigates the radial distribution and the nearest neighbor radial distribution functions between urea and water atoms, including O(urea)-H(water), H(urea)-O(water) and N(urea)-H(water) interactions. These interactions contribute to a better understanding of the local structure as well as the hydrogen bonding behaviors within the mixture. Our results indicate that the local structure around urea is preserved and provide molecular level information on the effect of urea molar fractions on the hydrogen bond network and solvation structure of aqueous urea solutions.