The self-diffusion and hydrogen bond interaction in neat liquid alkanols: a molecular dynamic simulation study

Abstract

Self-diffusion of methanol, ethanol, 1-propanol and 2-propanol has been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 478 K at pressures up to 300 MPa. The simulation results on self-diffusion of methanol, ethanol and 2-propanol (for 2-propanol, at high temperatures) agree well with experiment, which suggests that the simulation method is a powerful tool to obtain self-diffusion coefficients over wide range of temperature and pressure, under which it is rather difficult for experiments. The local structures of methanol, ethanol and 2-propanol are investigated by calculating the radial distribution functions, H-bond numbers, coordination numbers and the ratios of H-bond number divided by coordination number. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The degree of forming H-bond space network in methanol, ethanol and water is higher than that in 2-propanol, and they are all higher than those in ammonia and methylamine. The simulation results demonstrate that the effect of hydrogen bonding on the translational dynamics in methanol and ethanol is more pronounced than that in 2-propanol.

Keywords::

• high pressure
• self-diffusion coefficient
• hydrogen bond
• alkanol
• molecular dynamics simulation

Acknowledgements

The authors acknowledge Dr Xin Liu and Dr Li Zhang for helpful discussions about MD simulation.

Additional information

Funding

This work was supported by the Natural Science Foundation of Hainan Province [grant number 212014] and the Scientific Research Foundation of Hainan Normal University (grant number 00203020218).