The calculation method used for the characterization of porous chars by the GCMC simulation is that proposed by Herrera et al.
Table 3 and Figure 6 show the porous properties of coconut shell chars estimated by the DR equation and the GCMC simulation.
agreed to plead guilty to 11 felony violations of the Texas Water Code dating from June 2007 through January 2008 and to pay a fine of $2.75 million for violations at its catalyst recycling plant.
For its May 23 to June 27, 2008, Program on Terrorism and Security Studies (PTSS 08-5), the GCMC hosted government representatives from 40 different countries, ranging from Afghanistan to Uzbekistan.
Roberts, deputy director of the GCMC, in which he identified five types of terrorists, including anarchists, nihilists, state sponsors, Westphalians (secessionists), and caliphists.
During the GCMC
simulation, the temperature is set to 300 K and the chemical potential is set to zero, with the time step of 0.1 fs; after GCMC
simulation, a 2.20 nm x 2.18 nm x 2.24 nm C-S-H (C/S = 1.67) model (4a x 3b x 1c) is obtained with 981 atoms and the density increases to 2.45 g/[cm.sup.3]; then the box is relaxed by the NPT equilibrium condition about 25 ps, where the pressure is controlled to be zero in all x, y, and z directions.
 assessed the adsorption behavior of methane, linear butane and their mixtures in IRMOF-1, -8, -10, -14, -16 by GCMC (grand canonical Monte Carlo) simulations and concluded that IRMOFs were excellent candidates for the separation of hydrocarbons.
We use the grand canonical Monte Carlo (GCMC) combined with the configurational-bias Monte Carlo (CBMC) simulation method to calculate the adsorption and separation capabilities of short alkane isomers in these two MOFs.
In this study, we performed the adsorption simulation of hydrogen on three alkali-metal and alkali-earth cations ([Li.sup.+], [K.sup.+], [Ca.sup.2+]) exchanged X zeolites at the temperatures of 100-293 K and the pressures up to 10 MPa by using Grand Canonical Monte Carlo (GCMC