Molecular dynamics simulation studies of some new aspects of structural and dynamical properties of n-butyl formate at varying temperature

Abstract: Using classical molecular dynamics simulation, liquid density and isobaric expansion coefficient of n-butyl formate were studied in the temperature range 298.15 to 623.15K. Fluctuations in ensemble volume and energy were used to determine the isothermal compressibility and heat capacities, hence the internal pressure. In addition, self-diffusion coefficient and viscosity were determined from dynamic properties of the ensemble. The low viscosity of the ester, which is of considerable interest as a solvent in extraction processes, was substantiated by results of the simulation. The structural properties were studied by atom–atom pair correlation function, and the results are discussed. From the structural analysis, it was found that the formate head group could form a specific hydrogen bonding extended only at short range. [Copyright &y& Elsevier]