@article{palmer_moore_brennan_gubbins_2011, title={Adsorption and diffusion of argon in disordered nanoporous carbons}, volume={17}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-010-9308-0}, number={1}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Palmer, Jeremy C. and Moore, Joshua D. and Brennan, John K. and Gubbins, Keith E.}, year={2011}, month={Feb}, pages={189–199} }
 @article{gubbins_liu_moore_palmer_2011, title={The role of molecular modeling in confined systems: impact and prospects}, volume={13}, ISSN={["1463-9084"]}, DOI={10.1039/c0cp01475c}, abstractNote={Molecular modeling at the electronic and atomistic levels plays an important and complementary role to experimental studies of confinement effects. Theory and atomistic simulation can provide fundamental understanding, determine the limits of well known macroscopic laws such as Kelvin's equation, provide predictions for systems that are difficult to study via experiment (e.g. adsorption of highly toxic gases), and can be used to gain detailed molecular level information that may not be accessible in the laboratory (e.g. the local structure and composition of confined phases). We describe 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. We discuss their strengths and limitations. We then describe examples of applications of these methods to adsorption and equilibrium properties, including testing the Kelvin equation, determination of pore size distributions and capillary phenomena. Applications to self and transport diffusion, including single-file and anomalous diffusion, and viscous flow in nanoporous materials are described. The use of these methods to understand confinement effects on chemical reactions in heterogeneous media is treated, including effects on reaction equilibria, rates and mechanism. Finally we discuss the current status of molecular modeling in this area, and the outlook and future research needs for the next few years. The treatment is suitable for the general technical reader.}, number={1}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Gubbins, Keith E. and Liu, Ying-Chun and Moore, Joshua D. and Palmer, Jeremy C.}, year={2011}, pages={58–85} }
 @article{moore_palmer_liu_roussel_brennan_gubbins_2010, title={Adsorption and diffusion of argon confined in ordered and disordered microporous carbons}, volume={256}, ISSN={["0169-4332"]}, DOI={10.1016/j.apsusc.2009.12.071}, abstractNote={We use a combination of grand canonical Monte Carlo and microcanonical molecular dynamics simulations to study the adsorption and diffusion of argon at 77 K and 120 K confined in previously generated models of a disordered bituminous coal-based carbon, BPL, and an ordered carbon replica of Faujasite zeolite (C-FAU). Both materials exhibit a maximum in the diffusion coefficient as well as anomalous (sub-diffusive) behavior in the mean-squared displacements at short times at some relative pressures. In BPL, the anomalous diffusion occurs at low relative pressures, due to the trapping of argon atoms in small pores. In C-FAU, the anomalous diffusion occurs at high relative pressures, due to competitive diffusion of atoms traveling through windows and constrictions which interconnect the pores. All diffusion eventually tends to Fickian diffusion at longer times.}, number={17}, journal={APPLIED SURFACE SCIENCE}, author={Moore, Joshua D. and Palmer, Jeremy C. and Liu, Ying-Chun and Roussel, Thomas J. and Brennan, John K. and Gubbins, Keith E.}, year={2010}, month={Jun}, pages={5131–5136} }
 @article{liu_moore_roussel_gubbins_2010, title={Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles}, volume={12}, ISSN={["1463-9076"]}, DOI={10.1039/b927152j}, abstractNote={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. Interstices between the SWCNTs provided the most energetically favorable adsorption sites and filled completely at low relative pressure, followed by adsorption in the SWCNTs. We calculated the self-diffusivities from the average mean squared displacements of argon molecules. In both flexible and rigid bundles, we observed a bimodal diffusion mechanism, with single-file diffusion occurring in the interstitial sites and Fickian diffusion in the SWCNTs. Strong system size effects were observed in our simulations. The largest system sizes showed very little influence of the nanotube flexibility on the diffusion of argon even at the lowest pressures studied.}, number={25}, journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS}, author={Liu, Ying-Chun and Moore, Joshua D. and Roussel, Thomas J. and Gubbins, Keith E.}, year={2010}, pages={6632–6640} }
 @article{gubbins_moore_2010, title={Molecular Modeling of Matter: Impact and Prospects in Engineering}, volume={49}, ISSN={["0888-5885"]}, DOI={10.1021/ie901909c}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVCommentaryNEXTMolecular Modeling of Matter: Impact and Prospects in EngineeringKeith E. Gubbins* and Joshua D. MooreView Author Information Institute for Computational Science & Engineering and Department of Chemical & Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905* To whom correspondence should be addressed. E-mail: [email protected]Cite this: Ind. Eng. Chem. Res. 2010, 49, 7, 3026–3046Publication Date (Web):February 2, 2010Publication History Received3 December 2009Published online2 February 2010Published inissue 7 April 2010https://doi.org/10.1021/ie901909cCopyright © 2010 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views2631Altmetric-Citations91LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit Read OnlinePDF (2 MB) Get e-AlertscloseSUBJECTS:Energy,Fluids,Mixtures,Molecular modeling,Molecules Get e-Alerts}, number={7}, journal={INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, author={Gubbins, Keith E. and Moore, Joshua D.}, year={2010}, month={Apr}, pages={3026–3046} }
 @article{chen_moore_liu_roussel_wang_wu_gubbins_2010, title={Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes}, volume={133}, ISSN={["1089-7690"]}, DOI={10.1063/1.3469811}, abstractNote={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 (Ar/Ne, Ar/Kr, and Ar/Xe). A range of effects is examined including the mixture concentration, the size ratio of the two components, and the nanotube diameter. The transition from single-file to Fickian diffusion in varying carbon nanotube diameters is analyzed in terms of the Fickian self-diffusivity and the single-file mobility of the mixture components. It is found that the single-file to Fickian carbon nanotube transition diameter is a unique property of the individual molecule’s diameter and remains unchanged regardless of the mixture composition. In applications of binary mixtures, each component may crossover from single-file to Fickian diffusion in a different carbon nanotube diameter, giving rise to bimodal diffusion in some nanotubes. This transition allows for one species to diffuse in single-file while the other diffuses by a Fickian mechanism, yielding orders of magnitude difference between the self-diffusional rates of the two molecules. This phenomenon might be further extended to alter the diffusional motion of molecules in nanoporous materials.}, number={9}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chen, Qu and Moore, Joshua D. and Liu, Ying-Chun and Roussel, Thomas J. and Wang, Qi and Wu, Tao and Gubbins, Keith E.}, year={2010}, month={Sep} }
 @article{chen_wang_liu_wu_kang_moore_gubbins_2009, title={Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes}, volume={131}, ISSN={["1089-7690"]}, DOI={10.1063/1.3148025}, abstractNote={This work focuses on the dynamic properties and energetics of the protein/peptide drug during its transport through carbon nanotubes (CNTs). A systematic study was performed on the interaction between the peptide and the CNTs. In the molecular dynamics (MD) simulations, the protein/peptide molecule Zadaxin® is observed to be encapsulated inside the nanotube after its spontaneous insertion and oscillates around the center of the tube, where the van der Waals interaction energy is observed to be a minimum. Furthermore, 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. Such effects, attributed to van der Waals interactions, can be influenced by varying the lengths and diameters of the CNTs. Longer nanotubes provide a broader area to trap the peptide, while smaller nanotubes are able to encapsulate the peptide with a deeper interaction energy well. This investigation provides insights into nanoscale pharmaceutical drug delivery devices.}, number={1}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chen, Qu and Wang, Qi and Liu, Ying-Chun and Wu, Tao and Kang, Yu and Moore, Joshua D. and Gubbins, Keith E.}, year={2009}, month={Jul} }