Molecular Dynamics Studies of the Interactions of Hybrid Solvents and Carbon Nanomaterials

Rima Biswas; Mood Mohan; Seema Singh; Blake A. Simmons

doi:10.1007/s42250-024-00999-y

Molecular Dynamics Studies of the Interactions of Hybrid Solvents and Carbon Nanomaterials

Rima Biswas, Mood Mohan, Seema Singh, Blake A. Simmons

Research output: Contribution to journal › Article › peer-review

Abstract

The present study aims to elucidate the transport properties and wetting dynamics of water, N-methyl-2-pyrrolidone (NMP), and a deep eutectic solvent (DES: [Ch]Cl: urea) in graphene and carbon nanotube (CNT) using atomistic simulation strategies. Molecular dynamics (MD) simulations were employed to study the interactions between carbon nanomaterials (i.e., graphene and CNT) and solvents. From the MD simulations, NMP shows a stronger affinity with graphene surfaces (-1273.151 kcal/mol) and CNT (-235.687 kcal/mol) than water and DES. The stronger affinity between graphene and NMP was further confirmed by calculating the contact angle, where the NMP nanodroplets were spread over the graphene surface with zero contact angle. Whereas in the case of DES, the contact angle is 47.8, which is much lower than the water-graphene contact angle (ϕ = 93.8). The stronger interaction energies between DES and graphene give rise to a lower contact angle with graphene compared with water.

Original language	English
Pages (from-to)	3247-3261
Number of pages	15
Journal	Chemistry Africa
Volume	7
Issue number	6
DOIs	https://doi.org/10.1007/s42250-024-00999-y
State	Published - Aug 2024
Externally published	Yes

Funding

Vellore Institute of Technology is gratefully acknowledged for providing high-performance computing technology for this work. Joint BioEnergy Institute ( http://www.jbei.org ) was supported by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U. S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

Funders	Funder number
Office of Science
U.S. Department of Energy
Lawrence Berkeley National Laboratory
Biological and Environmental Research	DE-AC02-05CH11231
Biological and Environmental Research

Keywords

CNT
Contact angle
Deep eutectic solvents
Graphene
Molecular dynamics

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10.1007/s42250-024-00999-y

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abstract = "The present study aims to elucidate the transport properties and wetting dynamics of water, N-methyl-2-pyrrolidone (NMP), and a deep eutectic solvent (DES: [Ch]Cl: urea) in graphene and carbon nanotube (CNT) using atomistic simulation strategies. Molecular dynamics (MD) simulations were employed to study the interactions between carbon nanomaterials (i.e., graphene and CNT) and solvents. From the MD simulations, NMP shows a stronger affinity with graphene surfaces (-1273.151 kcal/mol) and CNT (-235.687 kcal/mol) than water and DES. The stronger affinity between graphene and NMP was further confirmed by calculating the contact angle, where the NMP nanodroplets were spread over the graphene surface with zero contact angle. Whereas in the case of DES, the contact angle is 47.8, which is much lower than the water-graphene contact angle (ϕ = 93.8). The stronger interaction energies between DES and graphene give rise to a lower contact angle with graphene compared with water.",

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doi = "10.1007/s42250-024-00999-y",

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AU - Biswas, Rima

AU - Mohan, Mood

AU - Singh, Seema

AU - Simmons, Blake A.

N1 - Publisher Copyright: © The Tunisian Chemical Society and Springer Nature Switzerland AG 2024.

PY - 2024/8

Y1 - 2024/8

N2 - The present study aims to elucidate the transport properties and wetting dynamics of water, N-methyl-2-pyrrolidone (NMP), and a deep eutectic solvent (DES: [Ch]Cl: urea) in graphene and carbon nanotube (CNT) using atomistic simulation strategies. Molecular dynamics (MD) simulations were employed to study the interactions between carbon nanomaterials (i.e., graphene and CNT) and solvents. From the MD simulations, NMP shows a stronger affinity with graphene surfaces (-1273.151 kcal/mol) and CNT (-235.687 kcal/mol) than water and DES. The stronger affinity between graphene and NMP was further confirmed by calculating the contact angle, where the NMP nanodroplets were spread over the graphene surface with zero contact angle. Whereas in the case of DES, the contact angle is 47.8, which is much lower than the water-graphene contact angle (ϕ = 93.8). The stronger interaction energies between DES and graphene give rise to a lower contact angle with graphene compared with water.

AB - The present study aims to elucidate the transport properties and wetting dynamics of water, N-methyl-2-pyrrolidone (NMP), and a deep eutectic solvent (DES: [Ch]Cl: urea) in graphene and carbon nanotube (CNT) using atomistic simulation strategies. Molecular dynamics (MD) simulations were employed to study the interactions between carbon nanomaterials (i.e., graphene and CNT) and solvents. From the MD simulations, NMP shows a stronger affinity with graphene surfaces (-1273.151 kcal/mol) and CNT (-235.687 kcal/mol) than water and DES. The stronger affinity between graphene and NMP was further confirmed by calculating the contact angle, where the NMP nanodroplets were spread over the graphene surface with zero contact angle. Whereas in the case of DES, the contact angle is 47.8, which is much lower than the water-graphene contact angle (ϕ = 93.8). The stronger interaction energies between DES and graphene give rise to a lower contact angle with graphene compared with water.

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Molecular Dynamics Studies of the Interactions of Hybrid Solvents and Carbon Nanomaterials

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