Adsorption of flexible n-alkane on graphitized thermal carbon black: analysis of adsorption isotherm by means of GCMC simulation

2005 ◽  
Vol 60 (7) ◽  
pp. 1977-1986 ◽  
Author(s):  
D.D. Do ◽  
H.D. Do
Keyword(s):  
Adsorption Isotherm ◽  
Carbon Black ◽  
Graphitized Thermal Carbon Black ◽  
Gcmc Simulation

scholarly journals Effects of Graphene Layer Size on the Adsorption of Fluids on Graphitized Thermal Carbon Black. A Computer Simulation Study

2006 ◽  
Vol 24 (3) ◽  
pp. 193-204 ◽  
Author(s):  
P. Luangkiattikhun ◽  
A. Wongkoblap ◽  
D.D. Do
Keyword(s):  
Adsorption Isotherm ◽  
Carbon Black ◽  
Crystallite Size ◽  
Surface Area ◽  
Graphene Layer ◽  
Graphite Surface ◽  
Surface Model ◽  
Damping Factor ◽  
Graphitized Thermal Carbon Black ◽  
Gcmc Simulation

The adsorption of Lennard-Jones fluids (argon and nitrogen) onto a graphitized thermal carbon black surface was studied with a Grand Canonical Monte Carlo Simulation (GCMC). The surface was assumed to be finite in length and composed of three graphene layers. When the GCMC simulation was used to describe adsorption on a graphite surface, an over-prediction of the isotherm was consistently observed in the pressure regions where the first and second layers are formed. To remove this over-prediction, surface mediation was accounted for to reduce the fluid–fluid interaction. Do and co-workers have introduced the so-called surface-mediation damping factor to correct the over-prediction for the case of a graphite surface of infinite extent, and this approach has yielded a good description of the adsorption isotherm. In this paper, the effects of the finite size of the graphene layer on the adsorption isotherm and how these would affect the extent of the surface mediation were studied. It was found that this finite-surface model provides a better description of the experimental data for graphitized thermal carbon black of high surface area (i.e. small crystallite size) while the infinite-surface model describes data for carbon black of very low surface area (i.e. large crystallite size).

scholarly journals Adsorption of Quadrupolar, Diatomic Nitrogen onto Graphitized Thermal Carbon Black and in Slit-Shaped Carbon Pores. Effects of Surface Mediation

2005 ◽  
Vol 23 (4) ◽  
pp. 267-288 ◽  
Author(s):  
D.D. Do ◽  
H.D. Do
Keyword(s):  
Carbon Black ◽  
Potential Energy ◽  
Effective Interaction ◽  
Filling Pressure ◽  
Intermolecular Potential ◽  
Graphitized Thermal Carbon Black ◽  
Pore Filling ◽  
Gcmc Simulation ◽  
Wide Range ◽  
Simulation Results

In this paper, we study the effect of solid surface mediation on the intermolecular potential energy of nitrogen, and its impact on the adsorption of nitrogen on a graphitized carbon black surface and in carbon slit-shaped pores. This effect arises from the lower effective interaction potential energy between two particles close to the surface compared to the potential energy of the same two particles when they are far away from the surface. A simple equation is proposed to calculate the reduction factor and this is used in the Grand Canonical Monte Carlo (GCMC) simulation of nitrogen adsorption on graphitized thermal carbon black. With this modification, the GCMC simulation results agree extremely well with the experimental data over a wide range of pressure; the simulation results with the original potential energy (i.e. no surface mediation) give rise to a shoulder in the neighbourhood of monolayer coverage and a significant over-prediction of the second and higher layer coverages. The influence of this surface mediation on the dependence of the pore-filling pressure on the pore width is also studied. It is shown that such surface mediation has a significant effect on the pore-filling pressure. This implies that the use of the local isotherms obtained from the potential model without surface mediation could give rise to a serious error in the determination of the pore-size distribution.

Graphitized thermal carbon black as a shape-selective stationary phase in GC

1990 ◽  
Vol 30 (9-10) ◽  
pp. 537-542 ◽  
Author(s):  
W. Engewald ◽  
J. Pörschmann ◽  
T. Welsch
Keyword(s):  
Carbon Black ◽  
Stationary Phase ◽  
Graphitized Thermal Carbon Black ◽  
Shape Selective

Adsorption of methanol on highly graphitized thermal carbon black effects of the configuration of functional groups and their interspacing

Carbon ◽  
2017 ◽  
Vol 118 ◽  
pp. 709-722 ◽  
Author(s):  
Nikom Klomkliang ◽  
Orathai Nantiphar ◽  
Sarita Thakhat ◽  
Toshihide Horikawa ◽  
Kouki Nakashima ◽  
...  
Keyword(s):  
Carbon Black ◽  
Functional Groups ◽  
Graphitized Thermal Carbon Black

Weak intramolecular and intermolecular hydrogen bonding of benzyl alcohol, 2-phenylethanol and 2-phenylethylamine in the adsorption on graphitized thermal carbon black

2015 ◽  
Vol 17 (37) ◽  
pp. 24282-24293 ◽  
Author(s):  
V. V. Varfolomeeva ◽  
A. V. Terentev
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carbon Black ◽  
Benzyl Alcohol ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Intermolecular Hydrogen Bonding ◽  
Weak Hydrogen Bond ◽  
Graphitized Thermal Carbon Black ◽  
Flexible Molecules

The present paper discusses the contemporary state of the studies of the weak hydrogen bond contribution to the adsorption of flexible molecules. We formulated the problems which can be solved today only using the NCI method and quantum chemical calculations.

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