A Study of the Structural and Thermodynamic Properties of Waterby the Molecular Dynamics Method

摘要

The thermodynamic and structural properties of four rigid water models were studied by themolecular dynamics method over a wide temperature range. Two three-center (SPC/E and TI P3 P) and twofive-center (ST4 and TIPS P) models were considered. The results discussed include the boiling and con-densation temperatures, VT phase transition diagrams, three-dimensional spatial distributions of atoms,the temperature dependences of the total energy, density, heat capacity, the number of H-bonds per mole-cule, the distribution of H-bonds over the ZHOO angle, the self-diffusion coefficient, and the radial dis-tribution functions. The boiling points of all the models did not correspond to 100°C and were noticeablydifferent from each other. The condensation points were also different. The data on the structural param-eters led us to conclude that the TI P5P model reproduced the local structure of water most correctly. How-ever, if the reproduction of the local structure is not a necessary condition, less resource consuming three-center models can be used.