Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures

B. Docampo-Álvarez; V. Gómez-González; H. Montes-Campos; J. M. Otero-Mato; T. Méndez-Morales; O. Cabeza; L. J. Gallego; R. M. Lynden-Bell; V. B. Ivaništšev; M. V. Fedorov; L. M. Varela

doi:10.1088/0953-8984/28/46/464001

Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures

B. Docampo-Álvarez, V. Gómez-González, H. Montes-Campos, J. M. Otero-Mato, T. Méndez-Morales, O. Cabeza, L. J. Gallego, R. M. Lynden-Bell, V. B. Ivaništšev, M. V. Fedorov, L. M. Varela

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Abstract

This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means of molecular dynamics simulations, the adsorption of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces, and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The confinement effect on the structure and dynamics of the mixtures is thoroughly analyzed using the density and the potential of mean force profiles, as well as by the vibrational densities of the states of water molecules near the graphene surface. The orientation of water molecules and the water-induced structural transitions in the layer closest to the graphene surface are also discussed.

Original language	English
Article number	464001
Journal	Journal of Physics Condensed Matter
Volume	28
Issue number	46
DOIs	https://doi.org/10.1088/0953-8984/28/46/464001
Publication status	Published - 14 Sept 2016

Funding

We acknowledge the supercomputing support from the EPSRC funded ARCHIE-WeSt High-Performance Computer centre (www.archie-west.ac.uk, EPSRC grant no. EP/K000586/1) and the Galician Supercomputing Centre (CESGA). The financial support of the Estonian Materials Technology Program Project SLOKT12180T, Project of European Structure Funds SLOKT12026T, Estonian Institutional Research Project IUT20-013, Estonian Personal Research Project PUT1107, and Estonian Centres of Excellence in Science Project: Hightechnology Materials for Sustainable Development TK117 is highly appreciated. The financial support of the Spanish Ministry of Economy and Competitiveness MAT2014-57943-C3-1-P and MAT2014-57943-C3-3-P is gratefully acknowledged. Moreover, this work was funded by the Spanish Ministry of Economy and Competitiveness (FIS2012-33126) and by the Xunta de Galicia (AGRUP2015/11). All these research projects were partially supported by FEDER. Funding from the European Union (COST Action CM 1206) and by the Galician Network on Ionic Liquids, REGALIs (CN 2014/015) is also acknowledged.

Keywords

electric double layer
graphene
interfacial layer structure
ionic liquids
molecular dynamics simulations

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Docampo-Álvarez, B., Gómez-González, V., Montes-Campos, H., Otero-Mato, J. M., Méndez-Morales, T., Cabeza, O., Gallego, L. J., Lynden-Bell, R. M., Ivaništšev, V. B., Fedorov, M. V., & Varela, L. M. (2016). Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures. Journal of Physics Condensed Matter, 28(46), Article 464001. https://doi.org/10.1088/0953-8984/28/46/464001

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title = "Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures",

abstract = "This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means of molecular dynamics simulations, the adsorption of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces, and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The confinement effect on the structure and dynamics of the mixtures is thoroughly analyzed using the density and the potential of mean force profiles, as well as by the vibrational densities of the states of water molecules near the graphene surface. The orientation of water molecules and the water-induced structural transitions in the layer closest to the graphene surface are also discussed.",

keywords = "electric double layer, graphene, interfacial layer structure, ionic liquids, molecular dynamics simulations",

author = "B. Docampo-{\'A}lvarez and V. G{\'o}mez-Gonz{\'a}lez and H. Montes-Campos and Otero-Mato, \{J. M.\} and T. M{\'e}ndez-Morales and O. Cabeza and Gallego, \{L. J.\} and Lynden-Bell, \{R. M.\} and Ivani{\v s}t{\v s}ev, \{V. B.\} and Fedorov, \{M. V.\} and Varela, \{L. M.\}",

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doi = "10.1088/0953-8984/28/46/464001",

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Docampo-Álvarez, B, Gómez-González, V, Montes-Campos, H, Otero-Mato, JM, Méndez-Morales, T, Cabeza, O, Gallego, LJ, Lynden-Bell, RM, Ivaništšev, VB, Fedorov, MV & Varela, LM 2016, 'Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures', Journal of Physics Condensed Matter, vol. 28, no. 46, 464001. https://doi.org/10.1088/0953-8984/28/46/464001

TY - JOUR

T1 - Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures

AU - Docampo-Álvarez, B.

AU - Gómez-González, V.

AU - Montes-Campos, H.

AU - Otero-Mato, J. M.

AU - Méndez-Morales, T.

AU - Cabeza, O.

AU - Gallego, L. J.

AU - Lynden-Bell, R. M.

AU - Ivaništšev, V. B.

AU - Fedorov, M. V.

AU - Varela, L. M.

PY - 2016/9/14

Y1 - 2016/9/14

N2 - This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means of molecular dynamics simulations, the adsorption of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces, and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The confinement effect on the structure and dynamics of the mixtures is thoroughly analyzed using the density and the potential of mean force profiles, as well as by the vibrational densities of the states of water molecules near the graphene surface. The orientation of water molecules and the water-induced structural transitions in the layer closest to the graphene surface are also discussed.

AB - This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means of molecular dynamics simulations, the adsorption of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces, and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The confinement effect on the structure and dynamics of the mixtures is thoroughly analyzed using the density and the potential of mean force profiles, as well as by the vibrational densities of the states of water molecules near the graphene surface. The orientation of water molecules and the water-induced structural transitions in the layer closest to the graphene surface are also discussed.

KW - electric double layer

KW - graphene

KW - interfacial layer structure

KW - ionic liquids

KW - molecular dynamics simulations

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M3 - Article

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SN - 0953-8984

VL - 28

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 46

M1 - 464001

ER -

Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures

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