ABSTRACT
In this chapter, we focus on the pore size controlling in carbon-based nanoadsorbent to apply simulation and modeling methods and describe the recent activities about it. Significant progress has been made in this process throughout recent years. Essential emphasis is put on the controlling of both micro and mesoporosity and its applications. For the control of mesopores, many novel methods are proposed such as catalytic activation, polymer blend, organic gel, and template carbonization, for analyzing micropore distribution in activated carbons assumes an array of semi-infinite, rigid slits of distributed width whose walls are modeled as energetically uniform graphite. Various kinds of pores in solid materials are classified into intraparticle pores and interparticle pores according to the origin of the pores and the structural factors of the pores are discussed as well as the methods for evaluation of the pore-size distribution with molecular adsorption (molecular resolution porosimetry), small angle X-ray scattering, mercury porosimetry, nuclear magnetic resonance, and thermoporosirmetry [1-46]. The main aim in the controlling of micropores is to produce molecular sieving carbon (MSC) with uniform micropore structure, that applied in special membranes or produce some carbon composites that remove special contaminate from aqueous environments as adsorbent [47-53]. Despite difference in particle size, the adsorption properties of activated carbon and carbon based nanoadsorbents(ACF-ACNF-CNF and CNT), are basically the same because the characteristics of activated carbon (pore size distribution, internal surface area,and surface chemistry) controlling the equilibrium aspects of adsorption are independent of particle [54-120]. The excellently regular structures of CNTs and other carbon nanostructures and its composites facilitate accurate simulation of CNTs’ behavior by applying a variety of mathematical, classical, and numerical methods and simulation, Such as Grand Canonical Monte Carlo (GCMC) simulation, Car-Parrinello molecular dynamics (CPMD), the ab initio density functional theory (DFT), atomistic and molecular dynamics simulation (MDS), LJ potential, HK Method, BJH Method, DR, etc. Adsorption isotherms can be simulated and modeled for this system using GCMC or DFT and other methods, pore-size distributions and PSD curves are determined from experimental isotherms and using such models and finally experimental and model results of carbon material samples is compared, adapted and model is verified [121-145].
