Comparison of water nanodroplet properties on different graphite-based substrates

Monojoy Goswami; Navin Kumar; Yuzhan Li; Orlando Rios; Damilola O. Akamo; Jason Hirschey; Tim J. Laclair; Kyle R. Gluesenkamp

doi:10.1063/5.0042414

Comparison of water nanodroplet properties on different graphite-based substrates

Monojoy Goswami, Navin Kumar, Yuzhan Li, Orlando Rios, Damilola O. Akamo, Jason Hirschey, Tim J. Laclair, Kyle R. Gluesenkamp

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

4 Scopus citations

Abstract

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure-property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. The density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water "confinement"at the nanoscale and "attraction"between water molecules and the carbon substrates.

Original language	English
Article number	035009
Journal	AIP Advances
Volume	11
Issue number	3
DOIs	https://doi.org/10.1063/5.0042414
State	Published - Mar 1 2021

Funding

This work was sponsored by the U.S. Department of Energy’s Building Technologies Office under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC. The authors would like to acknowledge Mr. Sven Mumme, Technology Manager—Building Envelope, U.S. Department of Energy Building Technologies Office. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. Part of the simulations was performed at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Scientific User Facility supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231.

Funders	Funder number
DOE Office of Scientific User Facility
U.S. Department of Energy’s Building Technologies Office	DE-AC05-00OR22725
U.S. Department of Energy
Office of Science	DE-AC02-05CH11231

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abstract = "The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure-property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. The density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water {"}confinement{"}at the nanoscale and {"}attraction{"}between water molecules and the carbon substrates.",

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AU - Goswami, Monojoy

AU - Kumar, Navin

AU - Li, Yuzhan

AU - Rios, Orlando

AU - Akamo, Damilola O.

AU - Hirschey, Jason

AU - Laclair, Tim J.

AU - Gluesenkamp, Kyle R.

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N2 - The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure-property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. The density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water "confinement"at the nanoscale and "attraction"between water molecules and the carbon substrates.

AB - The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure-property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. The density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water "confinement"at the nanoscale and "attraction"between water molecules and the carbon substrates.

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Comparison of water nanodroplet properties on different graphite-based substrates

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