Journal article
A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water
Carbon (New York), v 47(12), pp 2865-2874
2009
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The Gibbs free energy of solvation (Δ
G
solv
) for C
60, and six other idealized, non-functionalized, fullerene particles of differing size and shape has been determined in octanol and water solvents from molecular dynamics simulations using thermodynamic integration. In particular, we have studied Buckminster fullerene (C
60) and open and capped carbon nanotubes of different aspect ratios and solvent accessible surface areas. Knowledge of the Δ
G
solv
of a molecule in octanol and water can be used to understand the partitioning of the molecule between organic and aqueous phases and is one of several parameters used to model the fate of chemicals in the natural environment. The simulations were performed at ambient conditions, i.e., a temperature of 25
°C and a pressure of 1
bar. The fullerene molecules are all found to have a very high Δ
G
solv
in water, and a very low Δ
G
solv
in octanol, suggesting a strong preference for the organic phase. From a comparison of the results for capped and uncapped carbon nanotubes we found that the uncapped tubes exhibit significantly higher Δ
G
solv
than capped tubes. Furthermore, for capped carbon nanotubes, hydrophobic/organophilic shifts are observed with increasing excluded volume and solvent accessible surface area.
Metrics
Details
- Title
- A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water
- Creators
- Patrick S Redmill - Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USAShannon L Capps - Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USAPeter T Cummings - Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USAClare McCabe - Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA
- Publication Details
- Carbon (New York), v 47(12), pp 2865-2874
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Civil, Architectural, and Environmental Engineering
- Web of Science ID
- WOS:000269430600012
- Scopus ID
- 2-s2.0-67949088072
- Other Identifier
- 991014878494304721
UN Sustainable Development Goals (SDGs)
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Source: SDGs in the Output
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary