Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model

Abstract

Orientation-dependent integral equation theory (ODIET) was applied to the rose water model. Structural and thermodynamic properties of water modeled with the rose model were calculated using ODIET and compared to results from orientation-averaged integral equation theory (IET) and Monte Carlo simulations. Rose water model is a simple two-dimensional water model where molecules of water are represented as Lennard–Jones disks with explicit hydrogen bonding potential in form of rose functions. Orientational dependency significantly improves IET, as the thermodynamic results obtained using ODIET are significantly more in agreement with results calculated using MC than in the case of the orientationally averaged version. At high temperatures, the agreement between the simulation and theory is quantitative; however, when temperatures lower, a slight deviation between results obtained with different methods appear. ODIET correctly predicts the radial distribution function; moreover, ODIet also enables the calculation of angular distributions. While the angular distributions obtained with ODIET are in qualitative agreement with distributions from MC simulations, the height of the peaks in angular distributions differs between methods. Using results from ODIET, the spatial distribution of water molecules was constructed, which aids in the interpretation of other structural properties. ODIET was also used to calculate fractions of molecules with different number of hydrogen bonds, which is in the agreement with the simulations. Overall, use of ODIET significantly improves the obtained results in comparison to standard IET.