화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.33, 8224-8233, 1994
Molecular-Dynamics Simulations of 2-M Aqueous Urea Solutions
Results from molecular dynamics simulations of 2 m aqueous urea solutions are presented. A recently derived set of ab initio intermolecular potentials with explicit atomic polarizabilities is employed. In the simulated systems consisting of 10 urea molecules and 277 waters, many different urea-urea complexes are found, in contradiction to other recent studies where empirical force fields have been used. These differences are due to the inability of the empirical force fields to properly assign the global urea dimer energy minimum. Four simulations with different initial starting configurations were carried out in order to ascertain whether the systems are capable of describing the dynamics of urea dimerization processes. Since we found complex life times and orientational decay times that are longer than the simulation time (88 ps), it was not possible to achieve equilibrium with respect to the number and character of urea-urea complexes. However, comparison with neutron scattering experiments gives that the partial radial distribution functions G(N)(r), G(HH)(r), and G(H(C,O,N)) are insensitive to the degree of urea complexation and therefore also to the intermolecular potential adopted in a simulation. Future neutron scattering experiments are proposed, where the presence of urea-urea complexes can be determined with certainty.