Comparison of gas–solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface

Rybolt, Thomas R.; Bivona, Kevin T.; Thomas, Howard E.; O’Dell, Casey M.

doi:10.1016/j.jcis.2009.06.001

Cited by 3 publications

(2 citation statements)

References 27 publications

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“…Sample gas corrected retention times can be converted to a Henry's law adsorption constant (K H ). In various published studies these Henry law constants were obtained over a range of temperature values [29][30][31][32][33][34][35][36][37][38][39][40][41][42]. A plot of the natural logarithm of K H versus the reciprocal of the temperature (d ln K H /d/T) gives a plot whose slope is E*/R where E* is the molecule-surface binding energy or adsorption interaction energy and R is the gas constant.…”

Section: Experimental Datamentioning

confidence: 99%

Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene

Son¹,

Rybolt²

2013

Graphene

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The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculating their molecule-surface binding energies, Ecal*, using molecular mechanics MM2 parameters. Due to the general lack of reported experimental binding energy values for organic molecules with graphene, E*(graphene), it was considered desirable to have a simple but effective method to estimate these values. Calculated binding energy values using a three-layer model, Ecal*(3), were compared and correlated to published experimental values for graphitic surfaces, E*(graphite). Published values of experimental binding energies for graphite, E*(graphite), were available from gas-solid chromatogramphy in the Henry's Law region over a range of temperature. Calculated binding energy values using a one-layer model, Ecal*(1), were compared to the three-layer Ecal*(3) values and found to consistently be 93.5% as large. This relation along with an E*(graphite) and Ecal*(3) correlation was used to develop a means to estimate molecule-graphene binding energies. Using this approach we report estimated values of 118 molecule-graphene binding energy values.

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Section: Experimental Datamentioning

confidence: 99%

Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene

Son¹,

Rybolt²

2013

Graphene

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“…MM2 parameters have been used to estimate the binding energies of organic molecules on carbon surfaces [11] [12] [13].…”

Section: Introductionmentioning

confidence: 99%

Polycyclic Aromatic Hydrocarbon Molecule-Surface Binding Energies in Site Specific Graphene Bilayer Nanopores: A Puzzle-ene Force Field Calculation

Rybolt¹,

Black²

2017

Graphene

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Two-dimensional molecular recognition studies of the six polyaromatic hydrocarbons that can be formed from the combination of four benzene rings: tetracene, pyrene, 1,2-benzanthracene, 3,4-benzphenanthrene, triphenylene, and chrysene were explored for each of these six molecules interacting with six different graphene layer site-specific nanopores. Computational studies were done for the gas phase adsorption on single layer graphene, bilayer graphene, and six molecule-specific graphene bilayer nanopores. Molecular mechanics MM2 parameters have been shown previously to provide good comparisons to experimental adsorption energies for aromatic hydrocarbons adsorption on graphitic surfaces. These binding energies are dominated by van der Waals forces. Just as a jigsaw puzzle hole can accommodate only a specific piece, two-dimensional shape specific sites were created in the top layer of a graphene bilayer to match each one of the six adsorbate molecules. The purpose of this study was to examine the molecular recognition possibilities of site specific adsorption in these simple two-dimensional nanopores based on dispersion forces and molecular shape. For example, triphenylene has a calculated surface binding energy of 24.5 kcal/mol on the graphene bilayer and 30.2 kcal/mol in its own site specific pore. The interaction energy of this molecule in the other five sites ranged from 17.6 to 23.8 kcal/mol. All the molecules tetracene, pyrene, 1,2-benzanthracene, triphenylene and chrysene had higher binding energies in their matched molecule bilayer sites than on either single or double layer graphene. In addition, each one of these five molecules had a stronger binding in their own shape specific (puzzle-ene) site than any of the other molecular sites. The results suggest that two-dimensional molecular recognition based on shape specific pores may allow selectivity useful for applications such as sensors, separations, nanofabrication, or information storage.

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Molecule-graphene and molecule-carbon surface binding energies from molecular mechanics

Rybolt

Son

Holt

et al. 2022

Theoretical and Computational Chemistry

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Comparison of gas–solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface

Cited by 3 publications

References 27 publications

Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene

Force Field Based MM2 Molecule-Surface Binding Energies for Graphite and Graphene

Polycyclic Aromatic Hydrocarbon Molecule-Surface Binding Energies in Site Specific Graphene Bilayer Nanopores: A Puzzle-ene Force Field Calculation

Molecule-graphene and molecule-carbon surface binding energies from molecular mechanics

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