Monte Carlo simulations of simple gases adsorbed onto graphite and molecular models of activated carbon

Hermosilla, María Estefanía Farías; Albesa, Alberto G.

doi:10.1007/s10450-020-00254-z

Cited by 8 publications

(2 citation statements)

References 85 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Conventional methods of pore structure characterization rely on oversimplified slit-shaped and cylindrical pore models, which do not capture the nanoscale specifics of carbon disordered structures. [12][13][14][15][16][17][18][19][20][21] Considerable effort has been devoted to developing theoretical and computational methods for generating molecular models of amorphous carbons. 22 The Hybrid Reverse Monte Carlo (HRMC) method uses MC simulations to reproduce the experimental radial distribution functions (RDF).…”

Section: Introductionmentioning

confidence: 99%

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

Corrente

Hinks

Kasera

et al. 2022

Preprint

View full text Add to dashboard Cite

Predicting adsorption on nanoporous carbonaceous materials is important for developing various adsorption and membrane separations, as well as for oil and gas recovery from shale reservoirs. Here, we explore the capabilities of 3D molecular models of disordered carbon structures to reproduce the morphological and adsorption features of practical adsorbents. Using grand canonical Monte Carlo simulations, we construct a series of adsorption isotherms of simple fluids (N2, Ar, CO2, and SO2) and a series of alkanes from methane to hexane on two model 3D structures, purely microporous structure A and micro-mesoporous structure B. We show that structure A reproduces the morphological properties of commercial Norit R1 Extra activated carbon and demonstrates outstanding agreement between the simulated and experimental adsorption isotherms reported in the literature for all adsorbates considered. Good agreement is also found for simulated and measured isosteric heats. Taking into account inherent variability of structural properties of commercial carbons and experimental adsorption data from different literature sources, the correlations with experiments are truly amazing. This work provides a new insight into the specifics of structural and adsorption properties of nanoporous carbons and demonstrates the advantages of using 3D molecular models for predicting adsorption hydrocarbons and other chemicals by MC simulations.

show abstract

Section: Introductionmentioning

confidence: 99%

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

Corrente

Hinks

Kasera

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

“…[15][16][17] Zhou 18 researched to investigate the influence of surface chemistry and pore structure on methane adsorption performance by modeling slit-pore activated carbon, and the results showed that the presence of functional groups increased the methane transfer rate, while the optimal pore size changed from 7.3 to 11 Å due to the limited pore space occupied by functional groups. Hermosilla 19 calculated isotherms and isosteric heats for the adsorption of simple gases by modified activated carbon by and found that polar and nonpolar molecules have different adsorption mechanisms. Nonpolar molecules are primarily adsorbed in the activated carbon pore grooves, while polar substances tend to initiate the adsorption process through one of the functional sites.…”

mentioning

confidence: 99%

Molecular simulation of the effects of activated carbon structure on the adsorption performance for volatile organic compounds in fumes from gasoline

Chen

2023

Env Prog and Sustain Energy

View full text Add to dashboard Cite

Improving the adsorption performance of activated carbon can effectively reduce the emission of volatile organic compounds (VOCs). In this paper, the influences of pore size, functional groups, and water molecular content on the adsorption for four gasoline evaporation VOCs (n‐butane, n‐hexane, p‐xylene, and ethanol) were investigated in terms of equilibrium adsorption capacity and threshold pressure by molecular simulation. The simulation results show that capillary condensation can increase the equilibrium adsorption capacity of gas, while functional groups and water molecules will reduce the effective adsorption volume of activated carbon. On the other hand, the threshold pressure depends primarily on the interaction energy and the number of adsorption sites. The superposition effect of the adsorption force field makes the lowest threshold pressure of four VOCs. The threshold pressure of n‐butane, n‐hexane, and p‐xylene is increased by the presence of functional groups and water molecules, while functional group modification and a certain amount of water molecules can improve the adsorption capacity of ethanol at low pressure. The results of the study can provide a reference for the selection of activated carbon in vehicle carbon canisters and the development of high‐performance activated carbon.

show abstract