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Ethylene glycol (EG) is a small molecule exhibiting a rich conformational landscape. In its gas and crystalline phases, the molecule's central dihedral is in gauche state. However, in its liquid state, although it was known through vibrational spectroscopy that a fraction of molecules are in the trans state, the same was not quantified. Following up a recent ab initio molecular dynamics simulation (AIMD), we confirm that neat liquid EG contains 21% molecules with their central dihedral in trans conformation. A non-polarizable force field which quantitatively reproduces several physical properties as well as reproduces the conformational distribution is developed. Aqueous EG solutions at various compositions modelled with this force field exhibit a fascinating reduction in the fraction of trans conformers upon dilution, due largely to the increase in the polarity of the solution. The talk will also cover interesting results of liquid-vapor interfaces of both the neat liquid EG and its aqueous solution. |