Molecular dynamics (MD) simulations are performed to calculate the surface and adhesion energies of nanoimprint lithography materials. The proposed simulation models include an amorphous SiO2, an amorphous poly(methylmethacrylate) film and self-assembled monolayers as anti-sticking layers. For the calculation of the surface and adhesion energies, a noble MD method is suggested to take into account the temperature effect, calculating the potential energy difference between the contacting and separate surfaces. The results of simulations are compared with the results of experiments obtained from liquid contact angle measurements and previous references. The relative error between simulations and experiments is about 10% for poly(methylmethacrylate) and self-assembled monolayers, and about 20% for amorphous SiO2, respectively. It is concluded that the suggested MD simulation model has given a satisfactory prediction of surface and adhesion energies and could provide more accurate results with the help of improved force fields. (C) 2012 Elsevier B. V. All rights reserved.