Correlations for prediction of molecular diffusivities in liquids at infinite dilution

Wong, Chiu-Ping; Hayduk, Walter

doi:10.1002/cjce.5450680516

Cited by 22 publications

(14 citation statements)

References 85 publications

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“…The activation barrier for O atom intercalation at the interface is ∼0.33 eV (0.40 eV per molecule) for aGNR/Cu and ∼0.37 eV (0.64 eV per molecule) for zGNR/Cu. The barrier for O 2 diffusion at H 2 O-covered Cu(111) has been calculated experimentally (0.20 eV for bulk water) and theoretically (0.32–0.36 eV for hexagonally ordered water layers on Cu(111)). The small energy difference between the two chemical reactions (the O atom intercalation at GNR/Cu and O 2 diffusion in water) indicates that both reactions can occur concurrently.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

Wong

Kang²,

Bielawski

et al. 2016

J. Am. Chem. Soc.

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The structural and electronic properties of graphene coated on a Cu(111) surface can be strongly influenced by the arrangement of adsorbates at the graphene edges. Oxygen and water intercalation at the graphene edges could lead to oxidation and hydrolysis at the graphene/Cu(111) interface, eventually causing decoupling of graphene from the Cu substrate. However, the reaction pathways for oxygen or water (or both) intercalation at the graphene edges are not well understood at the molecular level. Using ab initio density functional theory calculations, we observed a strong hybridization of π orbitals at a zigzag edge of a graphene nanoribbon (GNR) on a bare Cu(111) surface, whereas such hybridization was absent for the corresponding armchair edge under otherwise identical conditions. These results indicate that the edge type influences the oxidation chemistry beneath the GNR. Moreover, we demonstrate that the presence of oxygen species, as well as GNR, facilitates the propagation of H2O. The following decoupling mechanisms are discussed: (i) GNRs with armchair edge configurations on Cu(111) can be decoupled via a sequential reaction that involves O2 dissociation followed by H2O intercalation, whereas (ii) GNRs with zigzag edge configurations on Cu(111) can be decoupled by oxygen intercalation.

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Section: Resultsmentioning

confidence: 99%

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

Wong

Kang²,

Bielawski

et al. 2016

J. Am. Chem. Soc.

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“…There are of course a number of experimental studies − and reviews , of oxygen diffusion in liquids, including water in particular. Studies of oxygen diffusion at room temperature have been carried out with numerous methods, including a diaphragm cell, light scattering, electron paramagnetic resonance, time response of an oxygen electrode, − and the Taylor dispersion method used in our study. , All of the results tend to cluster around 2 × 10 -5 cm 2 /s, but with a great deal of scatter. , Temperature-dependent data are sparse.…”

Section: Introductionmentioning

confidence: 99%

Temperature Dependence of Oxygen Diffusion in H₂O and D₂O

1996

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The diffusion coefficient of O2 in H2O and D2O has been determined as a function of temperature from −0.5 to 95 °C, using the Taylor dispersion technique with optical absorbance detection at 200 nm. Over this temperature range, significant deviation from both Arrhenius and Stokes−Einstein behavior is found. A practical interpolation formula for the H2O solvent is (T in Kelvin) log10[D/cm2 s-1] = −4.410 + 773.8/T − (506.4/T)2 and, for the D2O solvent, log10[D/cm2 s-1] = −4.706 + 903.6/T − (526.6/T)2. As a test of the apparatus, the diffusion coefficient of nitrobenzene in water was carefully measured and found to be 1.04 × 10-5 cm2 s-1 at 26 °C and 2.14 × 10-5 cm2 s-1 at 60.1 °C.

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“…1 describes the process of instationary fluid flow through a Estimation methods for diffusion coefficients have always had much attention in the literature (1)(2)(3)(4)(5)(6). Most of the derived relations are well applicable for ideal systems at low concentrations; however, in more concentrated systems usually large errors arise.…”

Section: Introductionmentioning

confidence: 99%

Diffusion coefficients of several aqueous alkanolamine solutions

Snijder¹,

Riele²,

Versteeg³

et al. 1993

J. Chem. Eng. Data

214

129

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The Taylor dispersion technique was applied for the determination of diffusion coefficients of various systems. Experiments with the system KCl in water showed that the experimental setup provides accurate data. For the alkanolamines monoethanolamine (MEA), diethanolamine (DEA), methyldiethanolamine (MDEA), and di-2-propanolamine (DIPA), correlations for the diffusion coefficient as a function of temperature at different concentrations are given. A single relation for every amine has been derived which correlates the diffusion coefficients as a function of temperature and concentration. The temperature was varied between 298 and 348 K, and the concentration between 0 and 4000-5000 mollm3. Furthermore, a modified Stokes-Einstein relation is presented for the prediction of the diffusion coefficients in the alkanolamines in relation to the viscosity of the solvent and the diffusion coefficient at infinite dilution. The diffusion coefficients at low concentrations are compared with some available relations for the estimation of diffusion coefficients at infinite dilution, and it appears that the agreement is fairly good.

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Correlations for prediction of molecular diffusivities in liquids at infinite dilution

Cited by 22 publications

References 85 publications

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

Temperature Dependence of Oxygen Diffusion in H₂O and D₂O

Diffusion coefficients of several aqueous alkanolamine solutions

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Correlations for prediction of molecular diffusivities in liquids at infinite dilution

Cited by 22 publications

References 85 publications

First-Principles Study of the Role of O2 and H2O in the Decoupling of Graphene on Cu(111)

First-Principles Study of the Role of O2 and H2O in the Decoupling of Graphene on Cu(111)

Temperature Dependence of Oxygen Diffusion in H2O and D2O

Diffusion coefficients of several aqueous alkanolamine solutions

Contact Info

Product

Resources

About

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

First-Principles Study of the Role of O₂ and H₂O in the Decoupling of Graphene on Cu(111)

Temperature Dependence of Oxygen Diffusion in H₂O and D₂O