On the prediction of transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride by molecular simulation

Molecular modeling and simulation has emerged in recent years as a powerful engineering tool for the prediction of thermodynamic properties of fluids. In this work, transport properties of monomethylamine, dimethylamine, dimethylether and hydrogen chloride are predicted by molecular simulation, employing rigid, non-polarizable molecular models that were developed without using any transport property information. Equilibrium molecular dynamics as well as non-equilibrium molecular dynamics are used to predict self-diffusion coefficient, shear viscosity and thermal conductivity of the studied liquids for a wide range of thermodynamic conditions. In most cases, the reported predictions deviate on average by less than 10% from the available experimental data.

► Self-diffusion coefficient, shear viscosity and thermal conductivity are predicted.
► Equilibrium and non-equilibirum molecular simulation methods are used.
► Monomethylamine, dimethylamine, dimethylether and hydrogen chloride are studied.
► Predictions deviate on average by less than 10% from experimental data.