Correlations of Henry's Law Gas–Solid Virial Coefficients and Chromatographic Retention Times for Hydrocarbons and Halocarbons Adsorbed on Carbopack C Carbon

Rybolt, Thomas R.; Logan, Daniel L; Milburn, Mason W; Thomas, Howard E.; Waters, Azuree B

doi:10.1006/jcis.1999.6522

Cited by 16 publications

(44 citation statements)

References 32 publications

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“…[26][27][28][29][30] Also, a DFT based study of ammonia adsorption was presented earlier. 31 However, to our knowledge there are no previously DFT studies of chloroform adsorption on GO using methods that include the vdW interactions consistently, such as here.…”

Section: Introductionmentioning

confidence: 99%

Graphene oxide and adsorption of chloroform: A density functional study

Kuisma

Hansson

Lindberg

et al. 2016

The Journal of Chemical Physics

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Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl 3 ) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory (DFT), and the recently developed consistent-exchange functional for the van der Waals density-functional method (vdW-DF-cx) is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

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Section: Introductionmentioning

confidence: 99%

Graphene oxide and adsorption of chloroform: A density functional study

Kuisma

Hansson

Lindberg

et al. 2016

The Journal of Chemical Physics

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show abstract

“…The direction of helium flow through the column was reversed each day. We have found previously (23) that this flow reversal results in more constant flow rates over the period of data collection. Helium flow rates, measured with a soap bubble flow meter, ranged from 0.14 to 0.20 ml/s, and inlet gas pressures ranged from 190 to 200 kPa.…”

Section: Methodsmentioning

confidence: 87%

“…As with the hydrocarbons and halocarbons previously studied (23), all the sulfur-containing molecules exhibited a dependence of B 2s upon adsorbate sample size. The dependence was found to be linear with sample size for peak areas less than 2000 units as measured by the integrator.…”

Section: Methodsmentioning

confidence: 89%

“…The specific column used in the present study was the Carbopack C column used in a previous study of the adsorption of selected hydrocarbons and halocarbons (23). The 91 × 0.318-cm stainless steel column was packed by Supelco Inc. and contained 2.78 g of 60/80-mesh Carbopack C. Supelco reports the nitrogen BET area of the Carbopack C as 10 m 2 /g.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Molar Refractivity and Connectivity Index Correlations for Henry's Law Virial Coefficients of Odorous Sulfur Compounds on Carbon and for Gas-Chromatographic Retention Indices

Rybolt

Hooper

Stensby

et al. 2001

Journal of Colloid and Interface Science

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“…Since MR is proportional to a, and a is involved in gas -solid interactions and it can be calculated using simple molecular fragment additivity rules [19], it is used in our work conveniently. In other works [20,21], MR also is used for correlating chromatographic retention times for a series of 17 hydrocarbons and halocarbons adsorbed on Carbopack C carbon and for the retention indices of 373 molecules. By using the value of Kováts indices (I) (shown in Table 1), the 3-dimension chart correlated with initial temperatures, Kováts indices and the number of C atom of alkanol of C 2 -C 6 is built (Fig.…”

Section: Structural-retention Relationshipmentioning

confidence: 99%