Dependence of GCEMC simulations of nitrogen adsorption on activated carbons on input parameters

Evaluation of the Structural and Energetic Heterogeneity of Microporous Carbons by Means of Novel Numerical Methods and Genetic Algorithms

“…As has recently been reported, molecular models of adsorption such as density functional theory (DFT) (27)(28)(29)(30)(31) and Monte Carlo (MC) (30,31,(71)(72)(73) simulations can be successfully applied to the description of adsorption phenomena. Based on given intermolecular potentials of fluid-fluid and fluid-solid interaction, they allow the construction of adsorption isotherms in model pores.…”

Estimating the pore size distribution of activated carbons from adsorption data of different adsorbates by various methods

“…Moreover, it is very difficult to find papers where authors obtained satisfactory results (using the above-mentioned theories) describing simultaneously the experimental adsorption isotherm, adsorption enthalpy, and entropy (or heat capacity) for adsorption in microporous carbons around room temperature. Although all simulation and modeling of carbons is very interesting and sometimes spectacular [57][58][59][60][61][62][63], it should be remembered that small changes in the values of fundamental parameters taken as constants in calculations can lead to drastic changes in the results obtained, as shown in the important papers by McEnaney and co-workers [64] and others [65,66]. In our opinion the results of this type of the calculation are speculative as long as a satisfactory model of the structure of carbons is not evaluated.…”

Homogeneous and Heterogeneous Micropore Structures in Carbonaceous Adsorbents—Twenty Years Later

“…Although all studies of simulation and modeling of carbons are very interesting and sometimes spectacular (17,34,35), it should be remembered that small changes in the values of fundamental parameters taken as constants in simulations can lead to drastic changes in the results obtained, as it was shown in the important papers by McEnaney, Mays, and coworkers (38,39). In our opinion, the results of computer simulations are uncertain as long as a satisfactory model of the structure of carbons is not evaluated.…”