Thermodynamics of benzene adsorption on oxidized carbon nanotubes – experimental and simulation studies

Wiśniewski, Marek; Furmaniak, Sylwester; Kowalczyk, Piotr; Werengowska, Karolina M.; Rychlicki, Gerhard

doi:10.1016/j.cplett.2012.04.038

Cited by 20 publications

(12 citation statements)

References 41 publications

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“…replicas (corresponding to the relative pressures from 1.0×10 -6 to 1.0) were considered. The HPTMC simulations utilized 5×10 6 cycles (one cycle = 100 attempts of the change of each replica state by (i) creation, (ii) annihilation or (iii) rotation and/or displacement of a randomly chosen molecule with equal probabilities, and one attempt of a configuration swap between a pair of randomly chosen replicas) [23]. The first 1×10 6 cycles were discarded to guarantee equilibration.…”

Section: Simulations Of So 2 Adsorption Isothermsmentioning

confidence: 99%

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

Furmaniak¹,

Terzyk²,

Gauden³

et al. 2013

Chemical Physics Letters

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The influence of the gradual oxidation of carbons on SO 2 physisorption was studied, by comparison of experimental and simulated SO 2 adsorption isotherms. The results confirmed a significant impact of surface groups on the SO 2 adsorption. The simulations also revealed a similar, to that observed experimentally, effect of the increase in the percentage of the smallest micropores on adsorption isotherms. The isotherms were analysed using the CMMS model. The conclusion is that this model seems to be a good and sensitive tool for studying SO 2 physisorption mechanism since a very good qualitative agreement between the experimental and simulated data was observed.

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Section: Simulations Of So 2 Adsorption Isothermsmentioning

confidence: 99%

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

Furmaniak¹,

Terzyk²,

Gauden³

et al. 2013

Chemical Physics Letters

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“…To characterize the ordering of nitogen molecules in a course of adsorption we computed the differential entropy of adsorption from the following expression [70][71][72]:…”

Section: Lma10 and Highly-graphitized Sterling Ft Carbon Surfaces: Simentioning

confidence: 99%

Morphologically disordered pore model for characterization of micro-mesoporous carbons

Kowalczyk

Gauden

Furmaniak

et al. 2017

Carbon

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Morphologically disordered pore model for characterization of micro-mesoporous carbons, Carbon (2016), AbstractWe present a new morphologically disordered slit-shaped pore (MDSP) model for simulating gas adsorption in micro-mesoporous carbonaceous materials. The MDSP model qualitatively accounts for the inherent roughness of carbon pore walls in accord with the atomistic structural model of LMA10 reference carbon material. The MDSP model is applied to pore size distribution (PSD) calculations from nitrogen adsorption isotherms measured at 77.4 K in the range of pore widths from 0.72 to 40 nm. The MDSP model improves significantly the nitrogen adsorption porosimetry and, being fully atomistic, it is transferable to study various adsorbate-adsorbent systems. Computations of PSD functions for a series of carbonaceous materials, including activated carbon fiber, granular activated carbons, synthetic activated carbons showed that MDSP generates smooth Gaussian-type PSD functions with a welldefined average pore size. Furthermore, PSD functions computed from the MDSP model are free from the artificial gaps in the region of narrow micropores (~1 nm and ~2 nm) predicted from the standard slit-shaped pore models with ideal graphite-like walls. MDSP is not only a complementary model to existing approaches, such as quench-solid density functional theory method, but it paves the way to efficient atomistic simulations of various compounds within morphologically disordered carbon nanopores.

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“…16−19 For example, Wisńiewski et al combined the experimental and simulation results for the benzene adsorption onto a series of oxidized multiwalled CNT (MWCNT), and found that a significant effect of the surface heterogeneity had significant effects on the benzene adsorption enthalpy and entropy at low surface coverages. 16 Angelikopoulos and Bock used dynamics simulations model to analyze the surfactant adsorption behavior on bundle and individual CNT with smalldiameter and discovered that the surface aggregation of surfactants appeared to influence the adsorbed amount significantly during the adsorption process, which was a Langmuir-type process. 17 Shen et al declared that the sorbents of carbon nanomaterials with different oxygen content possessed strong sorption site heterogeneity, which correlated with the sorption capacity of the chemical compounds of naphthalene, lindane, and atrazine by the sorbents.…”

Section: Introductionmentioning

confidence: 99%

Hyperspectral Imaging Microscopy of Acetaminophen Adsorbed on Multiwalled Carbon Nanotubes

Wang

Shen

et al. 2018

Langmuir

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In this study, enhanced dark-field hyperspectral imaging (ED-HSI) was employed to directly observe acetaminophen (AAP), a model pharmaceutical and personal care product (PPCP), adsorbed on multiwalled carbon nanotubes with large diameters (L-MWCNT) and small diameters (S-MWCNT) under equilibrium conditions. The ED-HSI results revealed that (1) AAP molecules primarily adsorbed onto the external surfaces, rather than the internal surfaces of L- and S-MWCNT aggregates, (2) or on sidewall of the dispersed tubes, but not at their end caps. Besides, ED-HSI images showed that the surface coverage ratio of AAP/S-MWCNT is smaller than that of AAP/L-MWCNT (1.1 vs 3.4), indicating that there are more available adsorption sites on S-MWCNT than L-MWCNT when the adsorption reached equilibrium. This finding was consistent with the adsorption capacities of S-MWCNT and L-MWCNT (252.7 vs 54.6 mg g–1). Direct visualization of sorption sites for PPCP molecules provides new insights into the heterogeneous structures and surface properties of MWCNT and helps elucidate the adsorption mechanisms that are fundamental to the design of functional adsorbents for PPCP contaminants.

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Thermodynamics of benzene adsorption on oxidized carbon nanotubes – experimental and simulation studies

Cited by 20 publications

References 41 publications

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

Influence of activated carbon surface oxygen functionalities on SO2 physisorption – Simulation and experiment

Morphologically disordered pore model for characterization of micro-mesoporous carbons

Hyperspectral Imaging Microscopy of Acetaminophen Adsorbed on Multiwalled Carbon Nanotubes

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