Molecular simulation of benzene adsorption on different activated carbon under different temperatures

Li, Shi; Song, Kunli; Zhao, Dongyuan; Rugarabamu, John Rwiza; Diao, Rui; Gu, Yingying

doi:10.1016/j.micromeso.2020.110220

Cited by 55 publications

(10 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The surfaces were constructed and combined. The total pore volumes were calculated to obtain different layer spacing by Equation (3) [39] (UCACcm: 13.80 Å; UACAnew: 26.80 Å). The bilayer models with different dc were used to simulate UCAC with different total pore volumes (as shown in Figure 4).…”

Section: Molecular Simulation Methodsmentioning

confidence: 99%

“…The Forcite module of MS software was used to perform molecular dynamics simulations. The coefficient setting was constant-volume/constant-temperature dynamics (NVT), which is a simplified expression of the stability distribution and is most suitable for calculating the macroscopic properties of substances in adsorption equilibrium [39]. The initial velocity was Boltzmann random distribution.…”

Section: Molecular Simulation Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

et al. 2022

View full text Add to dashboard Cite

Coal-based activated carbons (CACs) have excellent valuable applications, and have been industrially produced. However, ultra-fine coal-based activated carbons (UCACs) and their removal of methylene blue (MB) have rarely been reported in the present literature. Two kinds of UCACs were obtained in this paper and the adsorption test of MB was carried out. The adsorption performance of MB on UCAC was simulated by Grand Canonical Monte Carlo (GC-MC) method. The experimental results were validated by molecular simulation, and the adsorption mechanism was investigated. The adsorption amount of MB, the d50, and specific surface area values of the UCACnew (obtained by the new method) and UCACcm (obtained by the conventional chemical method) were 746.95 mg/g, 12.54 μm, 1225.36 m2/g and 652.77 mg/g, 12.10 μm, 713.76 m2/g, respectively. The results of the molecular simulation calculations were consistent with the pattern of magnitude of the experimental results. The peak of the adsorption concentration occurred near 6 Å on the pore surface. The interaction energy of MB molecules with carboxyl groups was much larger than with hydroxyl groups. Van der Waals forces dominated the adsorption process, with a contribution of >60% in both cases.

show abstract

Section: Molecular Simulation Methodsmentioning

confidence: 99%

Section: Molecular Simulation Methodsmentioning

confidence: 99%

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

et al. 2022

View full text Add to dashboard Cite

show abstract

“… 39 The benzene adsorption on activated carbon with various microporous structures were also simulated under different temperatures (>273.15 K), which suggested that benzene prefers to adsorb on the surface of activated carbon with the larger micropores and mesopores at low temperatures, while the smaller micropore structure is favorable for the adsorption at high temperatures. 40 …”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Mechanism of CH₄ Diffusion Inhibition by Low Temperature in Anthracite Microcrystallites

Wang

et al. 2020

ACS Omega

View full text Add to dashboard Cite

Understanding the adsorption/diffusion characteristics of CH 4 at low temperatures (<273.15 K) is of great significance not only for coal bed methane estimation but also for gas disaster prevention and methane storage in deep coal beds. In this work, the adsorption configurations of anthracite macromolecules were constructed with Materials Studio, and then, the adsorption and diffusion behaviors of CH 4 at 233.15–363.15 K were simulated, respectively, using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) algorithms. The results show that the absolute adsorption capacities of CH 4 at low temperatures are substantially larger than those at high temperatures, and the adsorption amount further increases with the continued cooling at a given sorption pressure. The isosteric heat of CH 4 adsorption ranges from 8.715 to 11.746 kJ/mol, belonging to a spontaneous physical adsorption. The self-diffusivity D s of CH 4 at low temperatures is substantially smaller than that at high temperatures and further decreases with cooling. The most probable velocity of CH 4 molecules ( v p ) greatly decreases, and the number of gas molecules with a higher energy is significantly reduced by a low temperature, resulting in the diffusion inhibition of CH 4 .

show abstract

“…33,34 The adsorption process of activated carbon is affected by temperature. 35 Therefore, decolorization temperatures of 18, 25, 30, 33, and 37 C of the granular activated carbon JK1 were selected to optimize the decolorization efficiency and cadaverine yield, as shown in Fig. 2d.…”

mentioning

confidence: 99%

“…However, at ambient temperature, smaller micropores of the activated carbon are favorable for the adsorption of the substrate and pigment. 35 The adsorption effect of the mesopores and micropores of activated carbon can be brought into full play at an appropriate temperature. Amine absorption is currently one of the most promising technologies for the capture of carbon dioxide.…”

mentioning

confidence: 99%

Sustainable separation of bio-based cadaverine based on carbon dioxide capture by forming carbamate

Tan³

et al. 2020

RSC Adv.

View full text Add to dashboard Cite

show abstract

Molecular simulation of benzene adsorption on different activated carbon under different temperatures

Cited by 55 publications

References 43 publications

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

Molecular Dynamics Mechanism of CH₄ Diffusion Inhibition by Low Temperature in Anthracite Microcrystallites

Sustainable separation of bio-based cadaverine based on carbon dioxide capture by forming carbamate

Contact Info

Product

Resources

About

Molecular simulation of benzene adsorption on different activated carbon under different temperatures

Cited by 55 publications

References 43 publications

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

Molecular Simulation Comparison of Two Ultrafine Coal-Based Activated Carbons for the Removal of Methylene Blue from Water

Molecular Dynamics Mechanism of CH4 Diffusion Inhibition by Low Temperature in Anthracite Microcrystallites

Sustainable separation of bio-based cadaverine based on carbon dioxide capture by forming carbamate

Contact Info

Product

Resources

About

Molecular Dynamics Mechanism of CH₄ Diffusion Inhibition by Low Temperature in Anthracite Microcrystallites