Evaluation test of the most popular models of methanol using selected thermodynamic, dynamic and structural properties

Abstract Molecular dynamic simulations have been carried out to examine the possibility of reproducing the well-known properties of liquid methanol. In this work, nine different models of methanol (J1, J2, H1, H2, B3, L1, GROMOS96, TraPPE-UA and OPLS-AA) have been tested thoroughly at low temperatures, ranging from 200 K to 300 K with steps of 10 K. Selected thermodynamic (liquid density and surface tension), dynamic and structural properties have been compared with experimental results to show the relative merits of the potential models. Compared to experimental results, we found that TraPPE-UA is the best model for thermodynamic and dynamical properties, while OPLS-AA is the best model for structural properties.