Simulation studies of adsorption in rough-walled cylindrical pores

Bojan, Mary J.; Vernov, A. V.; Steele, William A.

doi:10.1021/la00039a027

Cited by 51 publications

(37 citation statements)

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“…Å, which were obtained previously by Bojan and Steele [70] by fitting low coverage adsorption data of nitrogen and oxygen molecules on planar graphite sheets. Arab and coworkers [71] reported slightly different values for the modeling of the interaction between air molecules and CNT, namely, ε C-N = 0 00263…”

Section: Air/cnt Systemmentioning

confidence: 97%

“…The interaction between water molecules and the CNT was approximated via a simple Lennard-Jones 6-12 potential. The LJ parameters were taken from the graphite/water force field as reported in [70]. Due to the large variability in water/ CNT Lennard-Jones parameters reported in the literature, here we investigated how a scaling of these parameters affects the interfacial heat transfer between water and the CNT.…”

Section: Water/cnt Systemmentioning

confidence: 99%

“…Namely, the functional form adopted is the following: are the scaled version of the original Lennard-Jones parameters. In this approach, values of λ greater (less) than 1 increase (diminish) linearly the relative importance of the attractive over the repulsive part, whereas a value of λ = 1 reverts to the original force field parameters [70]. In our calculations, we considered the values of 1.0 and 1.2 for λ.…”

Section: Water/cnt Systemmentioning

confidence: 99%

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Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

Pouillon

Paz

Mäklin

et al. 2014

Challenges and Advances in Computational Chemistry and Physics

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Designing nanoscale devices, such as gas sensors and thermal dissipators, is challenging at multiple levels. Exploring their properties through combined experimental and theoretical collaborations is a valuable approach that expands the understanding of their peculiarities and allows for the optimization of the design process. In order to select the most relevant functional molecules for carbon-based gas sensors, and provide the best sensitivity and selectivity possible, we study the electronic transport properties of functionalized carbon nanotubes (CNTs), both through experiments and theoretical calculations. The measurements are carried out both in argon and synthetic air, using CO, NO, and H 2 S as test cases, with carboxyl-functionalized CNTs. The calculations, performed in the framework of density functional theory, consider both metallic and semi-conducting prototype CNTs, with respective chiralities (6,6) and (7,0), exploring a broader range of functional molecules and gases. The behavior of individual carboxyl-functionalized CNTs deduced from the multiscale results consistently reflect what happens at a larger scale and provides useful insights regarding the experimental results. CNTs

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Section: Air/cnt Systemmentioning

confidence: 97%

Section: Water/cnt Systemmentioning

confidence: 99%

Section: Water/cnt Systemmentioning

confidence: 99%

See 1 more Smart Citation

Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

Pouillon

Paz

Mäklin

et al. 2014

Challenges and Advances in Computational Chemistry and Physics

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show abstract

“…Modern methods (simulations (20), density functional theory (21-23), self-consistent field theory (24)), are able, in principle, to predict adsorption hysteresis without invoking the Kelvin equation. However, these methods do not give analytical solutions and they require tedious numerical calculations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Hysteresis in Porous Solids

Donohue

1998

Journal of Colloid and Interface Science

139

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“…A unique feature of our method is that it allows for a gradual transition from impermeable to semi-permeable to totally permeable walls, while maintaining the atomic nature of the confining wall. Although atomically rough walls have been studied by others as well (Banavar et al, 1990;Mo and Rosenberger, 1990;Bojan et al, 1992) the methods used do not allow for the permeability of the walls to the confined fluids to be controlled as easily. In the studies reported here the walls have been designed to be permeable to the solvent molecules while completely impermeable to the solute molecules.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of osmosis and reverse osmosis in solutions

Murad

1996

Adsorption

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Computer simulation studies using the method of molecular dynamics have been carried out to investigate osmosis and reverse osmosis in solutions separated by semi-permeable membranes. The method has been used to study the dynamic approach to equilibrium in such systems from their initial nonequilibrium state. In addition density profiles of both the solute and solvent molecules have been investigated, especially near the walls for adsorption effects. Finally the diffusion coefficients and osmotic pressure have also been measured.Our results show both osmosis and reverse osmosis, as well as a smooth transition between the two when either the solution concentration is changed, or the density (pressure) difference between the solvent and solution compartments is varied. We believe this new method can be used to improve our understanding of these two important phenomena at the molecular level.

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Simulation studies of adsorption in rough-walled cylindrical pores

Cited by 51 publications

References 0 publications

Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices

Adsorption Hysteresis in Porous Solids

Molecular dynamics simulations of osmosis and reverse osmosis in solutions

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