화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.9, 3499-3502, 2000
Dielectric relaxation of supercritical water: Computer simulations
Dielectric relaxation times of supercritical SPC/E water from molecular dynamics simulations are found to be in good agreement with recent experimental data for densities rho greater than or equal to 0.4 g/cm(3), but the sharp increase in the experimental Debye time as rho decreases is not reproduced. Large discrepancies between experimental and simulation data in the dilute regime strongly suggest the need for additional measurements and/or theoretical work.