Figure 4.
Grand-canonical simulations of WCA particles in a cylindrical pore. The pore length was set to 50 dimensionless units, and Δxmax = 0.2. For the CFCMC method, Δλmax = 0.2. Simulations (a) and (b) were run for 2 × 106 cycles, whereas (c) and (d) were run 5 times longer. After a chemical potential of around 20 kBT, the loading in conventional GC simulations reaches a plateau, whereas CFCMC simulations are able to place more particles in the pore. The enthalpy of adsorption was computed using the energy/particle fluctuations in the grand-canonical ensemble.