Molecular Mechanics and Molecular Cross-Sectional Areas: A Comparison with Molecules Adsorbed on Solid Surfaces

Gray, Mary Jo; Mebane, Robert C.; Womack, Holly N.; Rybolt, Thomas R.

doi:10.1006/jcis.1995.1076

Cited by 22 publications

(15 citation statements)

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“…Various representations of the total surface area and cross-sectional area of a molecule calculated by molecular mechanics have been shown to be strongly correlated with the characteristic volume and offer no obvious advantage in terms of model quality. 21,23,30,31 This was also the case in these studies. A solute descriptor providing a better estimate of the contact surface area would probably lead to an improvement in the quality of the model fit in adsorption studies.…”

Section: Influence Of Data Input On Model Qualitysupporting

confidence: 74%

Retention characteristics of porous graphitic carbon in reversed-phase liquid chromatography with methanol–water mobile phases

Lepont

Gunatillaka

Poole

2001

Analyst

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The solvation parameter model is used to study the retention mechanism of neutral organic compounds on porous graphitic carbon with methanol-water mobile phases containing from 0-100% (v/v) methanol. The dominant contribution to retention is the cavity formation-dispersion interaction term, composed of favorable interactions in the mobile phase (hydrophobic effect) and additional contributions from adsorption on the graphite surface. Electron lone pair and dipole-type interactions in the adsorbed state result in increased retention. Hydrogen-bonding interactions are more favorable in the mobile phase resulting in lower retention. The changes in the system constants of the solvation parameter model for cavity formation-dispersion interactions and hydrogen-bond interactions are linearly related to the volume fraction of water in the mobile phase. The system constants for electron lone pair interactions and dipole-type interactions are non-linear and go through a maximum and minimum value, respectively, at a specific mobile phase composition. The solvation parameter model poorly predicts the retention properties of angular molecules. This is probably due to the failure of the characteristic volume to correctly model the contact surface area for the interaction of angular molecules with the planar graphite surface. General factors affecting the quality of model fits for adsorbents are discussed.

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Section: Influence Of Data Input On Model Qualitysupporting

confidence: 74%

Retention characteristics of porous graphitic carbon in reversed-phase liquid chromatography with methanol–water mobile phases

Lepont

Gunatillaka

Poole

2001

Analyst

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“…Different methods are possible and available [38]. We have assumed that the best method is the use of the estimate issued from the fit of a certain number of adsorption isotherms reviewed in Ref.…”

Section: Discussionmentioning

confidence: 99%

Use of dielectric relaxation for measurements of surface energy variations during adsorption of water on mordenite

Douillard

Maurin

Henn

et al. 2007

Journal of Colloid and Interface Science

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“…Table 1 lists the physical properties [41][42][43] and the maximum adsorption capacities (Q a ) of selected n-alkanes on MIL-101@GO. It indicated that when n-alkane chain was elongated by a single -CH 2group, its polarizability increased, and its molecular cross-sectional area and length increased.…”

Section: Adsorption Isotherms Of N-alkanesmentioning

confidence: 99%

“…Physical properties[41][42][43] and the maximum adsorption capacities of selected n-alkanes on MIL-101@GO…”

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confidence: 99%

Adsorption performance of a MIL-101(Cr)/graphite oxide composite for a series of n-alkanes

Sun

et al. 2014

RSC Adv.

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Molecular Mechanics and Molecular Cross-Sectional Areas: A Comparison with Molecules Adsorbed on Solid Surfaces

Cited by 22 publications

References 0 publications

Retention characteristics of porous graphitic carbon in reversed-phase liquid chromatography with methanol–water mobile phases

Retention characteristics of porous graphitic carbon in reversed-phase liquid chromatography with methanol–water mobile phases

Use of dielectric relaxation for measurements of surface energy variations during adsorption of water on mordenite

Adsorption performance of a MIL-101(Cr)/graphite oxide composite for a series of n-alkanes

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