Properties of Heavy Water in the Temperature Range T=223 K to 373 K from Molecular Dynamics Simulation Using the Simple Point Charge/Heavy Water (SPC/HW) Model

We present a detailed molecular dynamics (MD) simulation study of heavy water in the temperature range of 223 K to 373 K along 1 atm isobar. Simulations were carried out in an isothermal-isobaric (NPT) ensemble using a recently developed simple point charge/heavy water (SPC/HW) model (Grigera, J. Chem. Phys. 2001, 114, 8064) for heavy water. Various thermodynamic and structural properties of heavy water have been calculated at different temperatures from the analyses of simulation trajectories. The results obtained from the simulations have been compared with the same obtained from experiments wherever available. Results for density, radial distribution functions, hydrogen bond distributions, heat of vaporization, heat capacity, coefficient of thermal expansion, isothermal compressibility, and dielectric constant show overall agreement with the corresponding quantities from the experiments.