ON THE HYDROGEN-BONDING EFFECTS IN LIQUID METHANOL - A MOLECULAR-DYNAMICS SIMULATION STUDY

The influence of hydrogen bonding on the microscopic properties of liq uid methanol is investigated by molecular dynamics simulation. Both st ructural and dynamical properties of methanol are compared with those of an ideal methanol-like system whose molecules have the same dipole moment as methanol but lack sites for hydrogen bonding. The influence of the molecular dipole moment is also analysed by considering molecul es without any electric charge. It is observed that the absence of hyd rogen bonding produces dramatic changes in the properties of methanol whereas the effects of the molecular polarity are smaller.