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Argon and nitrogen adsorption in disordered nanoporous carbons: simulation and experiment
Jorge Pikunic1, Philip Llewellyn, Roland Pellenq
1Department of Chemical Engineering, North Carolina State University, 113 Riddick Labs, Raleigh, North Carolina 27695-7905, USA.
Langmuir : the ACS Journal of Surfaces and Colloids
|July 22, 2005
Summary
Molecular models accurately predict argon adsorption in microporous carbons. Nitrogen adsorption predictions show good agreement but highlight model limitations at low and high coverages, suggesting surface group and mesopore effects.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Chemistry
Background:
- Microporous carbons are crucial for gas adsorption applications.
- Accurate molecular models are needed to understand and predict adsorption behavior.
- Saccharose-based carbons offer tunable properties for gas storage.
Purpose of the Study:
- To experimentally measure isosteric heats of adsorption for Ar and N2 in saccharose-based carbons.
- To validate advanced molecular models using experimental adsorption data.
- To investigate the pore filling process using simulation techniques.
Main Methods:
- Experimental measurements using a Tian-Calvet microcalorimeter.
- Molecular modeling via constrained reverse Monte Carlo (CRMC).
- Grand canonical Monte Carlo (GCMC) simulations for adsorption isotherms and heats.
Main Results:
- Excellent agreement between simulated and experimental isosteric heats for argon across all pore fillings.
- Good agreement for nitrogen adsorption between 0.25 and 0.85 coverage, with discrepancies at lower and higher coverages.
- Identification of potential reasons for discrepancies: surface oxygenated groups and mesopores.
Conclusions:
- The developed molecular models show high predictive power for argon adsorption.
- Model limitations for nitrogen adsorption highlight the importance of surface chemistry and pore structure complexity.
- CRMC and GCMC simulations provide valuable insights into gas-carbon interactions and pore filling mechanisms.