화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.23, 10372-10376, 2002
Car-Parrinello molecular dynamics simulation of liquid water: New results
New Car-Parrinello molecular dynamics simulations of the structural and dynamical properties of liquid water are reported. The calculated radial distribution functions are in excellent agreement with most recent both x-ray and neutron diffraction scattering experiments. The simulated self-diffusion properties are also in good agreement with experimental data.