Carbon dioxide adsorption through carbon adsorbent structures: Effect of the porosity size, chemical potential and temperature

Abstract

In the present paper, the carbon dioxide molecule adsorption through nanoporous carbons has been studied at 248 [K], 298 [K] and 323 [K]. The 3-stage graphite, turbostratic carbon and activated carbon have been taken into account as nanoporous carbon structures with nearly the same simulation box size, i.e. 30 × 30 × 30 [Å]. The numerical experiments of the adsorption phenomenon of CO2 molecule have been successfully achieved by user-written massively parallel codes via MPI paradigm which has been carefully examined and evaluated including electrostatic charges, 3-site CO2 molecule and linear scalability issues for the parallel programming purposes. By taking advantage of the parallel programming and efficient algorithm paradigm, very accurate outcomes and highly portable implementations for High Performance Computing (HPC) have been obtained. The effect of nanoscale pore size and its distribution for the above-mentioned nanoporous carbons which are generated via user-written C++ codes, have been studied by means of scalable parallel code. In the first stage, the carbon dioxide at bulk state has been investigated. Afterwards, the adsorption simulations have been achieved on regular and nearly regular nanoporous structures, i.e. 3-stage graphite including 6 [Å] and 12 [Å] interlayer distances (pore width), receptively. The activated carbon structure which is generated via Reverse Monte Carlo in Pikunic et al. (2003), has been considered for numerical experiments of adsorption as well. The comparison among these nanoporous carbons reveals a cross-over trend beyond a specific Adams constant value and this issue can be found out for the above-mentioned carbons as well as bulk case.