Journal ArticleDOI
Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N2, Ar, and CO2 Adsorption Isotherms†
TLDR
In this paper, a unified approach to pore size characterization of microporous carbonaceous materials such as activated carbon and carbon fibers by nitrogen, argon, and carbon dioxide adsorption at standard temperatures, 77 K for N2 and Ar and 273 K for CO2, was presented.Abstract:
We present a unified approach to pore size characterization of microporous carbonaceous materials such as activated carbon and carbon fibers by nitrogen, argon, and carbon dioxide adsorption at standard temperatures, 77 K for N2 and Ar and 273 K for CO2. Reference isotherms of N2, Ar, and CO2 in a series of model slit-shaped carbon pores in the range from 0.3 to 36 nm have been calculated from the nonlocal density functional theory (NLDFT) using validated parameters of intermolecular interactions. Carbon dioxide isotherms have also been generated by the grand canonical Monte Carlo (GCMC) method based on the 3-center model of Harris and Yung. The validation of model parameters includes three steps: (1) prediction of vapor−liquid equilibrium data in the bulk system, (2) prediction of adsorption isotherm on graphite surface, (3) comparison of the NLDFT adsorption isotherms in pores to those of GCMC simulations, performed with the parameters of fluid-fluid interactions, which accurately reproduce vapor−liqui...read more
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Molecular dynamics simulation of H2S adsorption behavior on the surface of activated carbon
TL;DR: In this paper, the impact of presence of chloride molecules on activated carbon was assessed by locating chloride molecules in graphite pores, by which the adsorption of hydrogen sulfide on activated activated carbon can be investigated in either presence or absence of the chloride molecules based on molecular simulation.
Journal ArticleDOI
Molecular Simulations Shed Light on Potential Uses of Ultrasound in Nitrogen Adsorption Experiments.
Max A. Maximov,Gennady Y. Gor +1 more
TL;DR: This work shows that additional insight into PSD can be gained when the speed of sound propagation through a sample is measured during nitrogen adsorption experiment, and finds that the isothermal elastic modulus of adsorbed nitrogen depends linearly on the inverse pore size.
Journal ArticleDOI
Characterization of nanostructured carbon CMK-3 by means of Monte Carlo simulations
TL;DR: In this paper, a structural model of mesoporous carbon (CMK-3) prepared from the templating of SBA-15 silica materials named M_CMK3 and a mixed geometry model, representing the porous space as a collection of slit, cylindrical and M_CKK3 pores, is theoretically evaluated, developed and applied to the characterization of an experimental sample.
Journal ArticleDOI
Nanoporous quantum filters: inside vapor-liquid transitions of quantum fluids in nanopores.
TL;DR: Simulations of classical neon at higher effective temperatures reveal that liquidlike phases of confined quantum neon at 35 K look like classical ones at high effective temperature of 37 K, and clearly show that quantum fluctuations cannot be neglected in calculations of phase transitions of quantum fluids at cryogenic temperatures.
Journal ArticleDOI
Activated carbon derived from sucrose and melamine as low-cost adsorbent with fast adsorption rate for removal of methylene blue in wastewaters
TL;DR: In this paper , a synthesis of activated carbon derived from sucrose and melamine (ACS) was investigated for the removal of methylene blue (MB) from wastewaters.
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