Dilation-Induced Phases of Gases Absorbed within a Bundle of Carbon Nanotubes

Calbi, M. Mercedes; Toigo, Flavio; Cole, Milton W.

doi:10.1103/physrevlett.86.5062

Cited by 64 publications

(61 citation statements)

References 21 publications

(33 reference statements)

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“…In our simulations, no phase transition occurred, which is different from the case mentioned by Cole and co-workers. 33,34 They believed that the geometry variation of adsorbents should be taken into account, if the simulation was implemented at lower temperatures than the critical point.…”

Section: Fitting Of the Force Fieldmentioning

confidence: 99%

Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

et al. 2008

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We employ a multiscale theoretical method, which combines the first-principle calculation and a grand canonical Monte Carlo (GCMC) simulation, to predict the adsorption capacity of hydrogen in silicon nanotube (SiNT) arrays at T ) 298 K in the pressure range from 1 to 10 MPa. In the multiscale method, the binding energy obtained from the first-principle calculation is used as an input in the GCMC simulation. It is found from the first-principle calculation that the SiNT arrays exhibit much stronger attraction to hydrogen both inside and outside SiNTs, compared to the isodiameter carbon nanotubes (CNTs). The subsequent GCMC simulations indicate that the SiNT arrays present distinct improvements of 106%, 65%, and 52% in the gravimetric adsorption capacity of hydrogen at P ) 2, 6, and 10 MPa, respectively, compared to the isodiameter CNTs. This suggests that the SiNT array is a promising candidate for hydrogen storage.

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Section: Fitting Of the Force Fieldmentioning

confidence: 99%

Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

et al. 2008

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“…A A systematic up-shift of the RB modes of single walled CNT's has been associated to intertubular interaction and distortion in bundles [23] and theoretical calculations indicate a up-shift of upto 10% for tubes in bundles [24]. Furthermore a theoretical study has recently shown that gas absorption within the interstitial channels of a bundele of CNTs can increase the RB mode energy [25,26] by 2.7%. This can certainly influence the position of the RB modes of the external tunbes but less likely the RB modes of the internal tubes.…”

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confidence: 99%

Chirality of internal metallic and semiconducting carbon nanotubes

et al. 2002

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We have assigned the chirality of the internal tubes of double walled carbon nanotubes grown by catalytic chemical vapor deposition using the high sensitivity of the radial breathing mode (RB) in inelastic light scattering experiments. The deduced chirality corresponds to several semiconducting and only two metallic internal tubes. The RB modes are systematically shifted to higher energies when compared to theoretical values. The difference between experimental and theoretical energies of the RB modes of metallic tubes and semiconducting tubes are discussed interms of the reduced interlayer distance between the internal and the external tube and electronic resonance effects.We find several pairs of RB modes corresponding to different diameters of internal and external tubes.Typeset using REVT E X 1

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“…This is also the case for almost all simulations of adsorption on SWNTs. 156,160,[162][163][164]192,[200][201][202] Interpretation of the experimental data in terms of this idealized model of SWNT bundles has lead to the conclusion that gases do not adsorb in the interstitial channels (ICs) of bundles. 35 Theory, based on homogeneous bundles, predicts that small molecules such as H 2 , He, and Ne will adsorb in the ICs, but that larger molecules, such as CH 4 , Ar, and Xe, are too large to enter the ICs.…”

Section: Introductionmentioning

confidence: 99%

“…Most of the theoretical calculations to date have assumed that nanotubes in the bundles have identical diameters (homogeneous) and are packed in perfect 2-d hexagonal arrays. 156,160,[162][163][164]192,[200][201][202] This simple model is also invoked by many experimentalists to interpret experimental data. 36,38,40,42 We have shown in our previous paper 47 that SWNT bundles composed of heterogeneous nanotubes with diameter distributions similar to those observed in experiments always exhibit packing defects.…”

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confidence: 95%

University/NETL Student Partnership Program

Holder¹

2003

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Renewed interest in methane hydrates as a potential, unconventional energy source has prompted investigation into their thermal properties, which are necessary to determine heat flow through the hydrate for resource production.In this investigation thermal property measurements have been made on unconsolidated pure methane hydrate samples formed in a high-pressure variable-volume viewcell (HVVC). Using a transient plane source (TPS) technique, a single measurement was used tosimultaneously determine the thermal conductivity and thermal diffusivity of the methane hydrate inside the viewcell. A vessel was designed to contain the sample around the TPS for thermal property measurements while inside the HVVC. The vessel was successful in containing the sample during the hydrate formation experiments and its design made it possible to recover a methane hydrate sample, which was analyzed with Raman spectroscopy.The striking quality of methane hydrate is that its thermal conductivity is much lower than ice, despite its structural similarities to ice. The thermal conductivity of pure methane hydrate for a temperature range of 264 K to 277 K and pressure range of 11.6 MPa to 13.0 MPa, respectively, can be described by k = (-0.0034 T + 1.2324) W/mK, where T is in Kelvin. The average of the thermal conductivity values within this range of temperatures and pressures is k = 0.30 ± 0.02 W/mK. The sample was recovered and analyzed with Raman spectroscopy, confirming that the sample was pure hydrate.The thermal diffusivity of methane hydrate has only been reported by one other investigator in preliminary experiments. The thermal diffusivity of methane hydrates determined in the work reported herein for a temperature range of 264 K to 277 K and pressure range of 11.6MPa to 13.0 MPa, respectively, is α = (2.59 ± 0.16) × 10 -7 m 2 /s. The thermal diffusivity can also be described by α × 10 7 = (0.0005 T + 2.4424) m 2 /s where T is in Kelvin.iv Derivation ...................................................................................................................................116 Different τ -Values ...................................................... Dr. Gerald Holder, Dean of Engineering at the University of Pittsburgh, was my research advisor and though his role was remote, his support, knowledge, and advice was integral to my work. B.1.2 H(τ) Values From Numerical Integration at LIST OF TABLES LIST OF FIGURESI would like to thank Ronald Lynn of NETL. Ron played an integral role in upgrading and automating our experimental setup. He wrote the data acquisition program, automating data collection. He supplied his vast knowledge of National Instrument's software and hardware and was a great resource for learning LabVIEW.Dr. David Shaw of Geneva College developed most of the data analysis described here. He hired me as a research assistant while I was an undergraduate which led to an internship at NETL. As such, I was able to continue this work as a graduate student at Pitt. I thank him for his vast knowledge and w...

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Dilation-Induced Phases of Gases Absorbed within a Bundle of Carbon Nanotubes

Cited by 64 publications

References 21 publications

Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

Chirality of internal metallic and semiconducting carbon nanotubes

University/NETL Student Partnership Program

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