Molecular simulation and experiments of water adsorption in a high surface area activated carbon: Hysteresis, scanning curves and spatial organization of water clusters

Fluctuation adsorption theory: quantifying adsorbate–adsorbate interaction and interfacial phase transition from an isotherm

“…The commonly adopted approaches, based on statistical thermodynamics, can be classified chiefly into the following two categories: development of adsorption isotherm models 6,43,46,65,70,71 and computer simulation. [72][73][74][75] Some of the adsorption isotherm models, the first category, range from the classical ones such as Langmuir and BET 46,65 to more modern ones for porous surfaces, 6,43,70,71 and are they developed with an aim to capture the essence of the surface structure, adsorption site distribution and adsorbate-surface and adsorbate-adsorbate interactions. The diversity in the adsorption models in the literature reflects the variety in surface structure and adsorbate interactions that must have been studied.…”

“…The second category is computer simulation. [72][73][74][75] Molecular dynamics and Monte Carlo simulations are fundamentally a numerical implementation of statistical thermodynamics, based on a set of model assumptions on the interactions that atoms and molecules, which comprise the adsorbates and surface, are engaged in. Its advantage is in its ability to capture the configurations of an adsorbate in relation to a surface and other adsorbates in atomic and molecular detail.…”

Modeling of type IV and V sigmoidal adsorption isotherms

“…But after all, the question remains how a cluster is defined. For example, a recent study of molecular modeling considers cluster sizes of water during its adsorption in activated carbon ranging from 10 to 5000 65 while recent smallangle neutron scattering experiments support the conclusion that the cluster size remains constant throughout the sorption process. 82 At last, two examples concerning the adsorption-desorption hysteresis are discussed.…”

Molecular simulation aided nanoporous carbon design for highly efficient low-concentrated formaldehyde capture

“…It is interesting that formaldehyde is filling supermicropores in a step-wise fashion, similarly to the first-order vapor-liquid phase transitions [45]. The formaldehyde adsorbed amount before the filling step is quite small, as similar to water adsorbed in carbon materials [30,[46][47][48][49][50][51]. In strict contract to water adsorption, the nucleation energy barrier (i.e., the size of the metastability region) for vapor-liquid transition of formaldehyde in supermicropores is negligible, indicating barrierfree nucleation and spontaneous filling of pure and phenolic supermicropores at ~10 4 To explore the H-bonding of formaldehyde with phenolic and carboxylic groups, carbons.…”