Jorge Pablo Pikunic

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.

By: S. Jain  n, K. Gubbins n , R. Pellenq & J. Pikunic*

author keywords: porous carbon; modeling; molecular simulation; adsorption
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2006 journal article

Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method

LANGMUIR, 22(24), 9942–9948.

By: S. Jain n, R. Pellenq n, J. Pikunic n & K. Gubbins n 

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, NC State University Libraries
Added: August 6, 2018

2005 journal article

Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment

LANGMUIR, 21(10), 4431–4440.

By: J. Pikunic*, P. Llewellyn *, R. Pellenq* & K. Gubbins* 

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)
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Sources: Web Of Science, NC State University Libraries
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.

By: J. Pikunic n & K. Gubbins n 

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, NC State University Libraries
Added: August 6, 2018

2003 journal article

Molecular models of porous carbons

CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.

By: T. Bandosz, M. Biggs, K. Gubbins , Y. Hattori, T. Iiyama, K. Kaneko, J. Pikunic, K. Thomson

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.

By: J. Pikunic n, C. Clinard n, N. Cohaut n, K. Gubbins n , J. Guet n, R. Pellenq n, I. Rannou n, J. Rouzaud  n

Sources: Web Of Science, NC State University Libraries
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.

By: J. Pikunic n, K. Gubbins n , R. Pellenq*, N. Cohaut*, I. Rannou*, J. Gueth, C. Clinard*, J. Rouzaud *

author keywords: carbons; adsorbent structure; reverse Monte Carlo
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Sources: Web Of Science, NC State University Libraries
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).

By: J. Pikunic n, C. Clinard*, N. Cohaut*, K. Gubbins n , J. Guet*, R. Pellenq*, I. Rannou*, J. Rouzaud *

Sources: NC State University Libraries, Crossref, NC State University Libraries
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.

By: C. Turner n, J. Brennan n, J. Pikunic n & K. Gubbins n 

author keywords: reaction; kinetics; equilibrium; carbon; pores; simulation
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Sources: Web Of Science, NC State University Libraries
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.

By: C. Turner n, J. Pikunic n & K. Gubbins n 

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13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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