A5082486997- Phase Equilibria and Thermodynamics
- Carbon Nanotubes in Composites
- Nanopore and Nanochannel Transport Studies
- Zeolite Catalysis and Synthesis
- Mesoporous Materials and Catalysis
- Graphene research and applications
- Carbon Dioxide Capture Technologies
- Quantum, superfluid, helium dynamics
- Adsorption and biosorption for pollutant removal
- Catalytic Processes in Materials Science
- Adsorption, diffusion, and thermodynamic properties of materials
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Theoretical and Computational Physics
- Fullerene Chemistry and Applications
- Advanced Thermodynamics and Statistical Mechanics
- Advanced Physical and Chemical Molecular Interactions
- Supercapacitor Materials and Fabrication
- Hydrogen Storage and Materials
- Analytical Chemistry and Chromatography
- Material Dynamics and Properties
- Membrane Separation and Gas Transport
- Advanced NMR Techniques and Applications
- Advanced Chemical Physics Studies
- Hydrocarbon exploration and reservoir analysis
Nicolaus Copernicus University
2013-2022
Faculty (United Kingdom)
2015-2017
Curtin University
2010
RMIT University
2008-2010
Institute of Physical Chemistry
2005-2009
Polish Academy of Sciences
2005-2009
AGH University of Krakow
2006
Chiba University
2005
Kent State University
2005
Materials Research Group (United States)
2005
A plausible model for the structure of non-graphitizing carbon is one which consists curved, fullerene-like fragments grouped together in a random arrangement. Although this was proposed several years ago, there have been no attempts to calculate properties such structure. Here, we determine density, pore size distribution and adsorption porous constructed from elements. Using method recently by Bhattacharya Gubbins (BG), tested study ideal defective slits, distributions (PSDs) initial two...
Applying the thermodynamic model of adsorption-induced deformation microporous carbons developed recently (Kowalczyk, P.; Ciach, A.; Neimark, A. Langmuir 2008, 24, 6603), we study carbonaceous amorphous porous materials due to adsorption carbon dioxide at 333 K and pressures up 27 MPa. The internal stress induced by adsorbed/compressed is very high in smallest ultramicropores (for instance, solvation pressure 0.23 nm ultramicropore reaches 3.2 GPa MPa). Model calculations show that any...
By using simulation methods, we studied the adsorption of binary CO2–CH4 mixtures on various CH4 preadsorbed carbonaceous materials (e.g., triply periodic carbon minimal surfaces, slit-shaped micropores, and Harris's virtual porous carbons) at 293 K. Regardless different micropore geometry, two-stage mechanism displacement from nanospaces by coadsorbed CO2 has been proposed. In first stage, molecules induced enhancement adsorbed amount. second stronger affinity to flat/curved graphitic...
Hydrogen in slit-like carbon nanopores at 77 K represents a quantum fluid strong confinement. We have used path-integral grand canonical Monte Carlo and classical simulations for the investigation of "quantumness" hydrogen adsorbed up to 1 MPa. find that overpredict uptake due neglect delocalization. Such disagreement both simulation methods depends on pore size. However, differences between final uptakes computed from are not large similar effective size quantum/classical molecules...
The adsorption of gases on microporous carbons is still poorly understood, partly because the structure these not well known. Here, a model based fullerene-like fragments used as basis for theoretical study Ar carbon. First, simulation box was constructed, containing plausible arrangement carbon fragments. Next, using new Monte Carlo algorithm, two types were gradually placed into initial to increase its microporosity. Thirty six different structures generated in this way. Using method...
Carbon nanohorns (CNHs, one of the newest carbon allotropes) have been subjected to intensive experimental and theoretical studies due their potential applications. One such applications can be use as reaction nanochambers. However, on equilibria under confinement are extremely challenging since accurate measurements concentrations reacting species in pores a very hard task. So, main ways examine phenomena methods (e.g. reactive Monte Carlo, RxMC). We presented first systematic RxMC study...
In the current work we have used reactive Monte Carlo simulations to systematically study effects of graphene folding on equilibria NO dimerisation occurring at isolated surfaces and in porous networks built corrugated sheets. It has been demonstrated that sheets significantly improves yield reactions their surface. Then, it also shown slit-like pores formed by folded reaction depends corrugation arrangement pore walls. found increases when walls' is high because appearance narrow regions...
This work has presented the results of first systematic reactive Monte Carlo studies on influence oxygen surface groups equilibria reaction leading to polar product in pores activated carbons. Carbonyl have been chosen as simple representative functionalities. It should be noted that effects chemical nature carbon studied phenomenon are not sufficiently known. The our theoretical provided some general regularities which can adapted real processes and show direction synthesis/modification...
The finite pore volume Guggenheim–Anderson–de Boer (fpv-GAB) adsorption isotherm model has been considered as a simple tool which not only enables us to analyze the shape of isotherms theoretically, but also provides information about diameter. proposed methodology is based on geometrical considerations and division space into two parts: monolayer multilayer space. ratio volumes these spaces unambiguously related This can be simply determined from N2 by its fitting with use fpv-GAB model....
Quasi-one-dimensional cylindrical pores of single-walled boron nitride and carbon nanotubes efficiently differentiate adsorbed hydrogen isotopes at 33 K. Extensive path integral Monte Carlo simulations revealed that the mechanisms quantum sieving for both types are quantitatively similar; however, stronger heterogeneous external solid-fluid potential generated from enhanced selectivity deuterium over zero coverage finite pressures. We showed this enhancement D(2)/H(2) equilibrium results...