The structure of liquid methanol at 298.15 K is investigated by performing
molecular dynamics (MD) simulations in NVE ensemble using two 3-site force
field models. The simulated structural results are compared with the recent
neutron diffraction (ND) results obtained at the partial pair distribution
function (pdf) level by employing H/D substitution on the hydroxyl hydroge
n, Ho. Overall agreement is found between the simulated and experimental to
tal intermolecular radial distribution functions (rdfs). The ability of the
3-site model simulations to satisfactorily reproduce experimental X-X (X=C
, O or H- a methyl hydrogen) intermolecular partial distribution function,
dominated by contributions from the methyl group, demonstrates that the met
hyl group does not participate in any bonding in the liquid. However, a com
parison between the simulated and experimental Ho-Ho and X-Ho functions rev
eals that discrepancies still exist at a quantitative level.