8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P7.54Thu 811:10-14:00Isobaric-multithermal ensemble simulation of simpleliquids confined in slit poresToshihiro Kaneko, 1 Kenji Yasuoka, 1 Ayori Mitsutake, 1 and Xiao Cheng Zeng 21 Keio University, 3-14-1, Kouhoku-ku, Hiyoshi, 223-8522, Yokohama, Japan2 University of Nebraska Lincoln, Lincoln, United States of AmericaUnderstanding phase behavior of confined fluids within nanopores is important to fields of nanotribologyand fabrication of low-dimensional nanomaterials. It can also lead to new physics arisingfrom the finite-size effects and reduced dimensionality, for example, new phases not seen in thebulk. We have studied phase behavior of the Lennard-Jones (LJ) fluids confined to slit pores usingmolecular dynamics simulations. We find that the confined LJ fluids exhibit a rich variety of phasetransitions as a function of the slit width [Kaneko et al., Chem. Phys. Lett. 490, 165 (2010)]. Notethat the conventional molecular dynamics simulation method cannot be used to compute exacttransition temperature due to hysteresis problem. Although the conventional free-energy methodcan be used to determine exact transition temperature, it is computationally very demanding. Inour study, we employed the isobaric-multithermal and multibaric-multithermal ensemble methods[Okumura and Okamoto, J. Comput. Chem. 27, 379 (2006)] to compute the free energy ofeach phase. We show that this method is very efficient in computing exact transition temperatures.54