Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water

摘要: A number of interaction potential models for liquid water are scrutinized from the point view their compatibility with results neutron diffraction experiments on pure heavy water. For quantitative assessment a protocol developed recently [L. Pusztai et al., Chem. Phys. Lett. 457, 96 (2008)] using reverse Monte Carlo method has been applied. The approach combines experimental total scattering structure factor (tssf) and partial radial distribution functions (prdfs) molecular dynamics simulations in single structural model (particle configuration). Goodness-of-fit values to three (O–O, O–H, H–H) simulated prdfs tssf provided an unbiased measure characterizing level consistency between various potentials experiments. Out sets investigated here, corresponding SPCE, BJH, ST2, POL3, TIP4P, TIP4P-2005, TTMF3, ENCS potentials, ones TIP4P-2005 proved be mos...