Controlling the aqueous growth of urea crystals with different growth inhibitors: a molecular-scale study
M. K. Singh
Abstract
periodic dispersion-corrected density functional theory using the hybrid exchange-correlation functional was employed to determine the interfacial structure of the adsorption of various auxiliaries at crystalline surfaces. The calculated adsorption energies of different auxiliaries were employed to examine the role played by these auxiliaries during the aqueous crystallization of urea crystals containing small amounts of additives. Our results showed that the growth of (110), (111) and (1̄1̄1̄) faces were nearly unaltered by the addition of moderate amounts of acetone as it has lower adsorption energies with the surfaces of these faces. Nevertheless, the presence of acetone in the solution reasonably impeded the growth of the (001) face. The addition of biuret or biurea in the solution led to a higher adsorption energy at (001) and (111) faces. Consequently, the low concentration of these additives severely obstructed the growth of (001) and (111) faces as most of the adsorption sites were occupied by these additives. On the other hand, these additives were weakly adsorbed at the (110) face and, hence, the growth of the (110) face largely remained unaltered. Moreover, unlike biuret, biurea considerably inhibited the growth of the (1̄1̄1̄) face. Our results are in agreement with the experimental and computational results reported in the literature.