Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon

Abstract

In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of these kind of systems with lower computational and time costs. A combination of Coarse Grain models (CG) and Monte Carlo simulations (MC) were used. Adsorbates were reduced from four atoms to one pseudoatom and the adsorbent carbons from two atoms to one pseudoatom. We compare the results between atomistic models results and CG models for n-alkanes (single and mixture) adsorption on carbon surfaces, and we took into account the isosteric heat too. The simulation results showed an excellent agreement with the atomistic model for n-alkanes adsorption on graphite, using the CG model. However, for the activated carbons studied there is no longer such a good agreement between atomistic models and coarse-grained models.

Carbon dioxide adsorption on highly crystalline carbonaceous materials obtained by chemical synthesis

“…Among the most studied materials are: MOF [10] [11] [12] [13], zeolites [14] [15], mesoporous silica [16] [17] and activated carbons [18] [19] The focus is put mainly on activated carbons, since they are materials that have a high specific surface area, a wide variety of surface chemistry, and, above all, a relatively low cost [20] [21] [22]. However, activated carbons are amorphous materials and their structures could not be accurately characterized to this day [23]. This lack of characterization leads to the synthesis of activated carbons for specific purposes becomes a complicated task since it is difficult to manage parameters such as the distribution of pore sizes, the aforementioned surface chemistry and even to achieve uniformity in the surfaces specific.…”

Investigation on the adsorption characteristics and influencing factors of diesel engine exhaust particulate matter

“…-H. Song et al (2002) suggested that adsorbent concentration, temperature, and adsorption time are the main factors affecting the adsorption capacity. Hermosilla et al (2019) studied the isothermal adsorption process of activated carbon on n-butane. The results showed that an increase in n-butane concentration led to a rapid increase in the adsorption of activated carbon.…”