We perform molecular dynamics simulations of liquid dimethyl ether (DME) with a newly constructed ab initio force field. The ab initio potential energy data were calculated at the second order M�ller-Plesset (MP2) perturbation theory with Dunning's correlation consistent basis sets (up to aug-cc-pVQZ). The calculated MP2 potential data were employed to construct a 3-site united atom model and a 9-site all-atom model. The simulation results are compared with those using an empirical force field and with experiments. Quantitative agreement for both structural and transport properties over a wide range of thermal conditions have been achieved.

Simulations of dimethyl ether with a new ab initio force field

243rd National Meeting (2012)

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