Gay-Berne流体の定常せん断流れに対する非平衡分子動力学シミュレーション

抄録

Numerical simulations of the steady shear flows of Gay-Berne (GB) fluids are carried out using the SLLOD algorithm. The full GB potential and the WCA-repulsive GB potential are used for examining the effect of attractive force acting between molecules. In equilibrium, the attractive force is found to be effective in the formation of ordered phases, that is the nematic phase and the smectic phase. In the steady shear flow, the calculations are performed at the various reduced densities and the shear rate dependences of the structure and the rheological properties are studied. The attractive force affects not only the rheological properties but also the orientational order parameter of the system at low shear rates.