Effects of quadrupole moments of graphite surface on adsorption of simple gases on graphitized thermal carbon black

Author(s):  
D.D. Do ◽  
H.D. Do
2006 ◽  
Vol 24 (3) ◽  
pp. 193-204 ◽  
Author(s):  
P. Luangkiattikhun ◽  
A. Wongkoblap ◽  
D.D. Do

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).


1990 ◽  
Vol 30 (9-10) ◽  
pp. 537-542 ◽  
Author(s):  
W. Engewald ◽  
J. Pörschmann ◽  
T. Welsch

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

2018 ◽  
Vol 91 (2) ◽  
pp. 509-519 ◽  
Author(s):  
J. Plagge ◽  
M. Klüppel

ABSTRACT The surface of various carbon black and silica grades is characterized via static gas adsorption using different gases. From decomposition of the adsorption isotherm into distinct energetic contributions, the adsorption energy distribution as well as the surface area are obtained. The decomposition is done by an iterative expectation maximization algorithm specifically designed for this problem. It is found that the adsorption isotherms of the various gases differ significantly in the low-pressure regime, leading to characteristic energy distributions with distinct maxima. As expected, the mean adsorption energy generally increases with the cross section of the gases, and systematic deviations are found reflecting the polar and dispersive interaction characteristics of silica and carbon black, respectively. The surface fractal dimension of two different carbon black grades is estimated using the yardstick method. The obtained values 2.6 and 2.7 agree with previous findings that the carbon black surface morphology is very rough. The adsorption of CO2 on both carbon blacks delivers unexpectedly low values of the monolayer coverage or specific surface area, indicating that mainly high energetic sites of the surface are covered. In consequence, compared with N2, a relatively high value of the mean adsorption energy is found. For both investigated silicas, the mean adsorption energy scales with the quadrupole moments of CO2 and N2, which is indicative of a large polar contribution to interaction energy.


2015 ◽  
Vol 17 (37) ◽  
pp. 24282-24293 ◽  
Author(s):  
V. V. Varfolomeeva ◽  
A. V. Terentev

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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