Works (10)
Updated: July 5th, 2023 16:00
2006 article
Molecular modeling and adsorption properties of porous carbons
Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, October). CARBON, Vol. 44, pp. 2445–2451.
author keywords: porous carbon; modeling; molecular simulation; adsorption
Sources: Web Of Science, ORCID
Added: August 6, 2018
2006 journal article
Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method
LANGMUIR, 22(24), 9942–9948.
MeSH headings : Carbon / chemistry; Chemistry / methods; Computer Simulation; Hydrogen / chemistry; Models, Molecular; Models, Statistical; Models, Theoretical; Monte Carlo Method; Sucrose / chemistry; Surface Properties; Thermodynamics
TL;DR:
A simulation protocol based on the reverse Monte Carlo method, which incorporates an energy constraint, is applied to model porous carbons in which hydrogen atoms are taken into account explicitly in addition to the carbon atoms and is found that the model reproduces the experimental pair correlation function with good accuracy.
(via Semantic Scholar)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2005 journal article
Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment
LANGMUIR, 21(10), 4431–4440.
TL;DR:
Experimental measurements of the isosteric heats of adsorption for argon and nitrogen in two microporous saccharose-based carbons, using a Tian-Calvet microcalorimeter are reported and pair correlation functions (argon-carbon and argon-argon) are determined from the simulations and are discussed as a function of pore filling.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2003 journal article
Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
EUROPEAN PHYSICAL JOURNAL E, 12(1), 35–40.
MeSH headings : Computer Simulation; Diffusion; Macromolecular Substances; Models, Molecular; Molecular Conformation; Nanotechnology / methods; Nanotubes, Carbon / chemistry; Nitrogen Compounds / chemistry; Porosity; Reproducibility of Results; Rheology / methods; Sensitivity and Specificity; Solutions / chemistry
TL;DR:
It is observed that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density, which is not observed in molecular dynamics simulations of fluids confined in slit pores.
(via Semantic Scholar)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2003 journal article
Molecular models of porous carbons
CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.
Source: NC State University Libraries
Added: August 6, 2018
2003 journal article
Structural Modeling of porous carbons: Constrained reverse Monte Carlo method
LANGMUIR, 19(20), 8565–8582.
Sources: Web Of Science, ORCID
Added: August 6, 2018
2002 article
Realistic molecular models for saccharose-based carbons
Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., … Rouzaud, J. N. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 98–104.
author keywords: carbons; adsorbent structure; reverse Monte Carlo
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2002 chapter
Reconstruction Method for the Characterization of Porous Carbons
In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 19–26).
Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018
2002 article
Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores
Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. (2002, August 15). APPLIED SURFACE SCIENCE, Vol. 196, pp. 366–374.
author keywords: reaction; kinetics; equilibrium; carbon; pores; simulation
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, ORCID
Added: August 6, 2018
2001 journal article
Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
MOLECULAR PHYSICS, 99(24), 1991–2001.
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: Web Of Science, ORCID
Added: August 6, 2018
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