Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

Asai, Pranay; Panja, Palash; Velasco, Raul; Deo, Milind

doi:10.1038/s41598-021-90213-7

Cited by 6 publications

(2 citation statements)

References 51 publications

(50 reference statements)

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“…The CL&P force field is intended to be compatible with the OPLS-AA force field, and the force fields with all intermolecular and intramolecular parameters were applied using foyer . Although the CL&P and OPLS-AA force fields were not initially designed to be used for ILs in porous materials, numerous MD simulations have confirmed the validity of this approach. − All procedures, including initial configuration generation, simulations, and data analysis, were managed within signac framework. , Data analysis was carried out with a combination of MDTraj and MDAnalysis. , Visual molecular dynamics (VMD) was used for visualization …”

Section: Methodsmentioning

confidence: 99%

NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid–Solvent Mixtures

et al. 2022

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Despite having a lower energy density than common batteries, electric double-layer capacitors (EDLCs) offer several advantages for high-power applications, including high power density, quick charge and discharge time, and long cycle life. Room-temperature ionic liquids (RTILs) have been intensely studied as promising electrolytes for applications in ELDCs because of their wide potential window, low volatility, as well as thermal and chemical stability. The main deficiency of neat RTILs in such applications is the sluggish diffusivity, which restricts the EDLCs’ power density. To alleviate the slow diffusivity, RTILs can be used in a mixture with organic solvents. In this study, we applied two-dimensional exchange nuclear magnetic resonance spectroscopy (2D EXSY NMR) and molecular dynamics (MD) simulations to investigate the diffusivity of anions of an RTIL, namely, 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide (BMIM+–TFSI–), dissolved in five different organic solvents, in the micropores of activated carbon. We determined that the relative concentrations of ions in solutions in the micropores were higher than those in the bulk solutions and were also solvent-dependent. The ion diffusivities in the pores were found to be almost 2 orders of magnitude slower than in the bulk solutions, with methanol showing the largest relative disparity. These results suggested that the interactions of solvents with the activated carbon are critical not only to the power density of EDLCs but also to the energy density. The comparisons of ion diffusivities between the experiments and the MD simulations suggest the need to consider also the surface functionalities of activated carbon for the simulation of ion diffusion in the micropores of activated carbon.

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Section: Methodsmentioning

confidence: 99%

NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid–Solvent Mixtures

et al. 2022

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“…[30] examined magnetic effect over a vertically moving rotating disc. Demonstration on long chain hydrocarbons flows through carbon nanotubes (CNTs) was covered by [31]. Meanwhile, ref.…”

Section: Introductionmentioning

confidence: 99%

Numerical Computation of Hybrid Carbon Nanotubes Flow over a Stretching/Shrinking Vertical Cylinder in Presence of Thermal Radiation and Hydromagnetic

et al. 2022

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The discovery of hybrid carbon nanotubes shows the tendency toward the improvement of heat transfer performance in comparison to various classical fluids. This paper expands the novelty in utilizing the hybrid carbon nanotubes over vertical stretching/shrinking cylinder in presence of hydromagnetic and thermal radiation. It is essential to analyze the hydromagnetic due to its high potential capability especially in drug and gene release, hyperthermia effects as well as cell separation and manipulation in bio-medical field. The investigation on thermal radiation effect is added in this current study as it enhances the rate of heat transfer. To initiate this problem, partial differential equations (PDE) for the hybrid nanofluid flow with relevant boundary conditions (BCs) is set up and transformed into an ordinary differential equation (ODE). Adopting the similarity solutions and numerically solved using bvp4c (MATLAB). Findings on the variation of local Nusselt number, skin friction coefficient, shear stress and local heat flux having the effects of magnetic, curvature, ϒ, thermal radiation, Nr, mixed convection parameter, as well as volume fraction of nanoparticles, are demonstrated and elaborated in detail. Moreover, the research reveals that duality of solutions occurs when the buoyance force is in opposing flow with respect to the fluid motion, , as well as shrinking area, . The occurrence of magnetic reduces the heat transfer as well as skin friction coefficient. In addition, the skin friction coefficient and local Nusselt number tend to improve as volume fraction of nanoparticles and curvature are increased. In contrast, the low of thermal radiation enhance the heat transfer. Indeed, the consequences of using hybrid carbon nanotubes help intensify the skin friction coefficient and Nusselt number compared to SWCNT nanofluid and MWCNT nanofluid. These crucial findings may benefit the scientists and academicians hence giving an add-on value to their expertise. A stability analysis must be performed since there exists a non-unique solution throughout the computation.

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Encapsulation of catechin derivatives in single-walled carbon nanotubes

Meran

Emisoglu-Kulahli

2023

Computational and Theoretical Chemistry

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Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

Cited by 6 publications

References 51 publications

NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid–Solvent Mixtures

NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid–Solvent Mixtures

Numerical Computation of Hybrid Carbon Nanotubes Flow over a Stretching/Shrinking Vertical Cylinder in Presence of Thermal Radiation and Hydromagnetic

Encapsulation of catechin derivatives in single-walled carbon nanotubes

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