Goldie, Stuart J, Degiacomi, Matteo T, Jiang, Shan, Clark, Stewart J, Erastova, Valentina and Coleman, Karl S 
ORCID: 0000-0001-9091-7362
(2022)
Identification of Graphene Dispersion Agents through Molecular Fingerprints.
ACS NANO, 16 (10).
pp. 16109-16117.
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Abstract
The scalable production and dispersion of 2D materials, like graphene, is critical to enable their use in commercial applications. While liquid exfoliation is commonly used, solvents such as <i>N</i>-methyl-pyrrolidone (NMP) are toxic and difficult to scale up. However, the search for alternative solvents is hindered by the intimidating size of the chemical space. Here, we present a computational pipeline informing the identification of effective exfoliation agents. Classical molecular dynamics simulations provide statistical sampling of interactions, enabling the identification of key molecular descriptors for a successful solvent. The statistically representative configurations from these simulations, studied with quantum mechanical calculations, allow us to gain insights onto the chemophysical interactions at the surface-solvent interface. As an exemplar, through this pipeline we identify a potential graphene exfoliation agent 2-pyrrolidone and experimentally demonstrate it to be as effective as NMP. Our workflow can be generalized to any 2D material and solvent system, enabling the screening of a wide range of compounds and solvents to identify safer and cheaper means of producing dispersions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | graphene, 2D materials, exfoliation, molecular modeling, solvent prediction |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 21 Nov 2022 16:50 |
| Last Modified: | 18 Jan 2023 23:42 |
| DOI: | 10.1021/acsnano.2c04406 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3166310 |
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