Joshua D. Moore

Works (7)

Updated: July 5th, 2023 15:50

2011 journal article

The role of molecular modeling in confined systems: impact and prospects

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(1), 58–85.

By: K. Gubbins n , Y. Liu n, J. Moore n & J. Palmer n

TL;DR: The most important and useful methods that are based firmly on quantum mechanics and statistical mechanics, including ab intio and classical density functional theories, and Monte Carlo and molecular dynamics simulation are described. (via Semantic Scholar)
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 article

Adsorption and diffusion of argon confined in ordered and disordered microporous carbons

Moore, J. D., Palmer, J. C., Liu, Y.-C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2010, June 15). APPLIED SURFACE SCIENCE, Vol. 256, pp. 5131–5136.

By: J. Moore n, J. Palmer n, Y. Liu n, T. Roussel *, J. Brennan * & K. Gubbins n 

author keywords: Adsorption; Diffusion; Activated carbon; Carbon replica; Faujasite
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Adsorption and diffusion of argon in disordered nanoporous carbons

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17(1), 189–199.

By: J. Palmer n, J. Moore n, J. Brennan & K. Gubbins n 

author keywords: Anomalous diffusion; Single-file diffusion; Nanoporous carbons; Simulation; Adsorption; Molecular dynamics; Activated carbons
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(25), 6632–6640.

By: Y. Liu*, J. Moore*, T. Roussel* & K. Gubbins* 

TL;DR: The adsorption and diffusion mechanisms of argon at 120 K were examined in a (25,0) single-walled carbon nanotube (SWCNT) bundle using a combination of Grand Canonical Monte Carlo and microcanonical molecular dynamics simulations. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 article

Molecular Modeling of Matter: Impact and Prospects in Engineering

Gubbins, K. E., & Moore, J. D. (2010, April 7). INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol. 49, pp. 3026–3046.

By: K. Gubbins n  & J. Moore n

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

2010 journal article

Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes

JOURNAL OF CHEMICAL PHYSICS, 133(9).

By: Q. Chen *, J. Moore n, Y. Liu n, T. Roussel n, Q. Wang *, T. Wu *, K. Gubbins n 

author keywords: argon; carbon nanotubes; krypton; mixtures; nanoporous materials; neon; self-diffusion; solvation; xenon
TL;DR: The transition from single- file diffusion to Fickian diffusion in narrow cylindrical pores is investigated for systems of rigid single-walled armchair carbon nanotubes, solvated with binary mixtures of Lennard-Jones fluids and it is found that the single-file toFickian carbon nanOTube transition diameter is a unique property of the individual molecule's diameter and remains unchanged regardless of the mixture composition. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2009 journal article

Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes

JOURNAL OF CHEMICAL PHYSICS, 131(1).

By: Q. Chen *, Q. Wang *, Y. Liu  n, T. Wu *, Y. Kang *, J. Moore n, K. Gubbins n 

author keywords: biomedical materials; carbon nanotubes; drug delivery systems; drugs; encapsulation; molecular biophysics; molecular dynamics method; nanobiotechnology; proteins; van der Waals forces
MeSH headings : Drug Carriers / chemistry; Nanotubes, Carbon / chemistry; Peptides / chemistry; Proteins / chemistry; Quantum Theory
TL;DR: It is found by performing steered MD simulations that the pulling force applied to the peptide reaches a maximum value, which demonstrates the ability of the CNTs to trap protein/peptide drugs. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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