Energy aspects of arene domain presence in the coal structure under the sorption process

Magda Ziółkowska1 magda.ziolkowska [at] agh.edu.pl
Grzegorz S. Jodłowski1
  1. AGH University of Science and Technology, Faculty of Energy and Fuels, POLAND, al. A. Mickiewicza 30, 30-059 Kraków
Abstract 

This work presenst two way dissertation on energy aspects of arene domain presence in the coal substance and its interactions with sorbate molecules under the sorption process. Newly elaborated approach aimed at adsorption mechanism identification is discussed and the estimation procedure of energy profile of possible molecule location in the pores of graphite-like substance is presented. Wider view on the sorption process is included in the Multiple Sorption Model with regard to the absorption-adsorption character of the phenomena taking place under the location of sorbate molecules in the sorption system. Both approaches give us information on effect of arene domains and overall view on sorption process and coal structure

Keywords 
coal structure
porosity
modeling
adsorption
absorption.
References 

[1]  M. Ziółkowska, J. Milewska-Duda, and J. T. Duda, “Adsorption mechanisms in view of the computational studies of adsorbent-adsorbate interaction potential,” in The Annual World Conference on Carbon - CARBON 2015, 2015.

[2]  J. Milewska-Duda and J. T. Duda, “High-accuracy PVT Relationships for Compressed Fluids and their Application to BET-like Modelling of CO2 and CH4 Adsorption,” Adsorpt. Sci. Technol., vol. 25, no. 8, pp. 543–559, 2009.

[3]  J.W. Larsen and J. Kovac, “Polymer Structure of Bituminous Coals in Organic Chemistry of Coal,” in Organic Chemistry of Coal, 1978, pp. 36–49.

[4]  L. Lucht and P. A. Nikolaos, “Cross-Linked Structures in Coals: Models and Preliminary Experimental Data,” in New Approaches in Coal Chemistry, 1981, pp. 43–59. [5] H.-P. Hombach, “General aspects of coal solubility,” Fuel, vol. 59, no. 7, pp. 465–470, Jul. 1980.

[6]  D. W. Van Krevelen and K. Te Nijenhuis, Properties of Polymers. Elsevier, 2009.

[7]  M. Ziółkowska, J. T. Duda, and J. Milewska-Duda, “A qualitative approach to adsorption mechanism identification on microporous carbonaceous surfaces - unpublished work,” 2015.

[8]  J. T. Duda, J. Milewska-Duda, M. Kwiatkowski, and M. Ziółkowska, “A geometrical model of random porous structures to adsorption calculations,” Adsorption, vol. 19, pp. 545–555, 2013.

[9]  X. Huang, B. J. Braams, and J. Bowman, “Ab initio potential energy and dipole moment surfaces of (H2O)2.,” J. Phys. Chem. A, vol. 110, pp. 445–451, 2006.

[10]  J. Milewska-Duda, J. T. Duda, G. S. Jodłowski, and M. Kwiatkowski, “Model for multilayer adsorption of small molecules in microporous materials,” Langmuir, vol. 16, no. 9, pp. 7294–7303, 2000.