Jorge Pablo Pikunic

Works (10)

Updated: July 5th, 2023 16:00

2006 article

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Jain, S. K., Pellenq, R. J.-M., Pikunic, J. P., & Gubbins, K. E. (2006, October 28). Langmuir, Vol. 22, pp. 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
topics (OpenAlex): Zeolite Catalysis and Synthesis; Metal-Organic Frameworks: Synthesis and Applications; Advanced Chemical Physics Studies
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

2006 article

Molecular modeling and adsorption properties of porous carbons

Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, July 4). 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
topics (OpenAlex): Phase Equilibria and Thermodynamics; Catalysis and Oxidation Reactions; Catalytic Processes in Materials Science
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2005 article

Argon and Nitrogen Adsorption in Disordered Nanoporous Carbons:  Simulation and Experiment

Pikunic, J., Llewellyn, P., Pellenq, R., & Gubbins, K. E. (2005, April 6). Langmuir, Vol. 21, pp. 4431–4440.

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

topics (OpenAlex): Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis; Phase Equilibria and Thermodynamics
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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6. Clean Water and Sanitation (OpenAlex)
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 article

Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons

Pikunic, J., & Gubbins, K. E. (2003, September 1). The European Physical Journal E, Vol. 12, pp. 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
topics (OpenAlex): Phase Equilibria and Thermodynamics; Nanopore and Nanochannel Transport Studies; Theoretical and Computational Physics
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)
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13. Climate Action (Web of Science)
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 article

Structural Modeling of Porous Carbons:  Constrained Reverse Monte Carlo Method

Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J.-M., Pellenq, R. J.-M., … Rouzaud, J.-N. (2003, August 30). Langmuir, Vol. 19, pp. 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

topics (OpenAlex): Zeolite Catalysis and Synthesis; Mesoporous Materials and Catalysis; Catalytic Processes in Materials Science
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., Guet, J.-M., … Rouzaud, J.-N. (2002, August 1). Applied Surface Science, Vol. 196, pp. 98–104.

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

author keywords: carbons; adsorbent structure; reverse Monte Carlo
topics (OpenAlex): Zeolite Catalysis and Synthesis; Graphene research and applications; Advanced Chemical Physics Studies
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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 *

Ed(s):

topics (OpenAlex): Mass Spectrometry Techniques and Applications; Carbon Nanotubes in Composites; Catalytic Processes in Materials Science
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 1). 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
topics (OpenAlex): Catalytic Processes in Materials Science; Zeolite Catalysis and Synthesis; Advanced Chemical Physics Studies
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UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 article

Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores

TURNER, C. H. E. A. T. H., PIKUNIC, J. O. R. G. E., & GUBBINS, K. E. I. T. H. E. (2001, December 20). Molecular Physics, Vol. 99, pp. 1991–2001.

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

topics (OpenAlex): Zeolite Catalysis and Synthesis; Graphene research and applications; Mesoporous Materials and Catalysis
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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