Enhanced Water Evaporation from Å-Scale Graphene Nanopores

Wan-Chi Lee; Anshaj Ronghe; Luis francisco Villalobos; Shiqi Huang; Mostapha Dakhchoune; Mounir Mensi; Kuang-Jung Hsu; K. ganapathy Ayappa; Kumar varoon Agrawal

doi:10.1021/acsnano.2c07193

Enhanced Water Evaporation from Å-Scale Graphene Nanopores

Wan-Chi Lee
, Anshaj Ronghe
, Luis francisco Villalobos
, Shiqi Huang
, Mostapha Dakhchoune
, Mounir Mensi
, Kuang-Jung Hsu
, K. ganapathy Ayappa
, Kumar varoon Agrawal

Laboratory of Advanced Separations (LAS)
Department of Chemical Engineering, Indian Institute of Science, Bangalore, 560012, India
Institut des Sciences et Ingénierie Chimiques (ISIC), EPFL, Sion 1950, Switzerland

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

48 Citations (SciVal)

Abstract

Enhancing the kinetics of liquid–vapor transition from nanoscale confinements is an attractive strategy for developing evaporation and separation applications. The ultimate limit of confinement for evaporation is an atom thick interface hosting angstrom-scale nanopores. Herein, using a combined experimental/computational approach, we report highly enhanced water evaporation rates when angstrom sized oxygen-functionalized graphene nanopores are placed at the liquid–vapor interface. The evaporation flux increases for the smaller nanopores with an enhancement up to 35-fold with respect to the bare liquid–vapor interface. Molecular dynamics simulations reveal that oxygen-functionalized nanopores render rapid rotational and translational dynamics to the water molecules due to a reduced and short-lived water–water hydrogen bonding. The potential of mean force (PMF) reveals that the free energy barrier for water evaporation decreases in the presence of nanopores at the atomically thin interface, which further explains the enhancement in evaporation flux. These findings can enable the development of energy-efficient technologies relying on water evaporation.

Original language	English
Pages (from-to)	15382-15396
Journal	ACS Nano
Volume	16
Issue number	9
Early online date	24 Aug 2022
DOIs	https://doi.org/10.1021/acsnano.2c07193
Publication status	Published - 27 Sept 2022
Externally published	Yes

Funding

W.L. and K.V.A. acknowledge their host institute, EPFL, for the generous support. They are grateful to Swiss National Science Foundation (SNSF) AP Energy grant (PYAPP2 173645) for providing financial support for the project. W.L. thanks Piotr Gach for the assistance in schematic drawing. W.L. thanks the joint EPFL-Taiwan Scholarship for the Ph.D. grant. A.R. and K.G.A. thank the Supercomputer Education and Research Centre (SERC) and Thematic Unit of Excellence on Computational Materials Science (TUE-CMS) a Department of Science and Technology (DST) supported facility at the Indian Institute of Science Bangalore. A.R. thanks Sourav Mondal and Shobhana Narasimhan of Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) for the assistance provided in the DFT based computations. A.R. also expresses his gratitude to Rajasekaran M. and Rakesh Vaiwala of Indian Institute of Science, Bangalore for providing several useful insights into MD simulations. K.G.A. and K.V.A. thank Cooperation and Development Center (CODEV) seed grant for supporting the collaborative research.

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https://pubs.acs.org/doi/10.1021/acsnano.2c07193Licence: CC BY-NC-ND

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title = "Enhanced Water Evaporation from {\AA}-Scale Graphene Nanopores",

abstract = "Enhancing the kinetics of liquid{\textendash}vapor transition from nanoscale confinements is an attractive strategy for developing evaporation and separation applications. The ultimate limit of confinement for evaporation is an atom thick interface hosting angstrom-scale nanopores. Herein, using a combined experimental/computational approach, we report highly enhanced water evaporation rates when angstrom sized oxygen-functionalized graphene nanopores are placed at the liquid{\textendash}vapor interface. The evaporation flux increases for the smaller nanopores with an enhancement up to 35-fold with respect to the bare liquid{\textendash}vapor interface. Molecular dynamics simulations reveal that oxygen-functionalized nanopores render rapid rotational and translational dynamics to the water molecules due to a reduced and short-lived water{\textendash}water hydrogen bonding. The potential of mean force (PMF) reveals that the free energy barrier for water evaporation decreases in the presence of nanopores at the atomically thin interface, which further explains the enhancement in evaporation flux. These findings can enable the development of energy-efficient technologies relying on water evaporation.",

author = "Wan-Chi Lee and Anshaj Ronghe and Villalobos, \{Luis francisco\} and Shiqi Huang and Mostapha Dakhchoune and Mounir Mensi and Kuang-Jung Hsu and Ayappa, \{K. ganapathy\} and Agrawal, \{Kumar varoon\}",

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AU - Lee, Wan-Chi

AU - Ronghe, Anshaj

AU - Villalobos, Luis francisco

AU - Huang, Shiqi

AU - Dakhchoune, Mostapha

AU - Mensi, Mounir

AU - Hsu, Kuang-Jung

AU - Ayappa, K. ganapathy

AU - Agrawal, Kumar varoon

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N2 - Enhancing the kinetics of liquid–vapor transition from nanoscale confinements is an attractive strategy for developing evaporation and separation applications. The ultimate limit of confinement for evaporation is an atom thick interface hosting angstrom-scale nanopores. Herein, using a combined experimental/computational approach, we report highly enhanced water evaporation rates when angstrom sized oxygen-functionalized graphene nanopores are placed at the liquid–vapor interface. The evaporation flux increases for the smaller nanopores with an enhancement up to 35-fold with respect to the bare liquid–vapor interface. Molecular dynamics simulations reveal that oxygen-functionalized nanopores render rapid rotational and translational dynamics to the water molecules due to a reduced and short-lived water–water hydrogen bonding. The potential of mean force (PMF) reveals that the free energy barrier for water evaporation decreases in the presence of nanopores at the atomically thin interface, which further explains the enhancement in evaporation flux. These findings can enable the development of energy-efficient technologies relying on water evaporation.

AB - Enhancing the kinetics of liquid–vapor transition from nanoscale confinements is an attractive strategy for developing evaporation and separation applications. The ultimate limit of confinement for evaporation is an atom thick interface hosting angstrom-scale nanopores. Herein, using a combined experimental/computational approach, we report highly enhanced water evaporation rates when angstrom sized oxygen-functionalized graphene nanopores are placed at the liquid–vapor interface. The evaporation flux increases for the smaller nanopores with an enhancement up to 35-fold with respect to the bare liquid–vapor interface. Molecular dynamics simulations reveal that oxygen-functionalized nanopores render rapid rotational and translational dynamics to the water molecules due to a reduced and short-lived water–water hydrogen bonding. The potential of mean force (PMF) reveals that the free energy barrier for water evaporation decreases in the presence of nanopores at the atomically thin interface, which further explains the enhancement in evaporation flux. These findings can enable the development of energy-efficient technologies relying on water evaporation.

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Enhanced Water Evaporation from Å-Scale Graphene Nanopores

Abstract

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