High-Pressure Adsorption Capacity and Structure of CO_2 in Carbon Slit Pores:Theory and Simulation

摘要

We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores.The former shows a series of packing transitions that are well described by our density functional theory model developed earlier.In contrast,these transitions are absent for the three-center model.Analysis of the simulation results shows that alternations of flat-lying molecules and rotated molecules can occur as the pore width is increased.The presence or absence of quadrupoles has negligible effect on these high-density structures.