evaluation of temperature effect on benzene density using molecular dynamics simulation

In this study, molecular dynamics simulation has been conducted to model the density of pure benzene at a 256.55-368.16 k temperature range and atmospheric pressure. all the simulations have been performed using biovia materials studio 2017 software. the effects of various parameters on benzene density have been investigated, including the number of cell molecules (i.e., cell dimension), force field, and the initial cell density. ewald and atom-based methods have been employed in the simulations to consider the electrostatic and van der waals interactions. the molecular dynamics results were compared with the experimental data. comparing the predicted and the experimental densities, the best results were obtained for 100 benzene molecules with a compass force field and an initial density of 0.9 times the experimental density. for initial densities of 70% and 90% of the experimental density, the coefficients of determination (r²) were 0.9618 and 0.9779, and the rmse values were 0.011269 and 0.0045548, respectively. the results indicate high accuracy of the molecular dynamics simulation for density prediction of pure benzene.