Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T.

doi:10.1080/00268976.2014.968228

Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

Journal Article · Fri Oct 17 00:00:00 EDT 2014 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2014.968228· OSTI ID:1225416

Chialvo, Ariel A. ^[1]; Vlcek, Lukas ^[1]; Cummings, Peter T. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Vanderbilt Univ., Nashville, TN (United States)

We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. In this study, we found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as well as on the slowing down of its dynamics that gives rise to anomalous diffusivity.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1225416

Alternate ID(s):: OSTI ID: 1210294
OSTI ID: 1386362

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 9-10 Vol. 113; ISSN 0026-8976

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Solvation Thermodynamics Ben-Naim, Arieh Springer New York, NY https://doi.org/10.1007/978-1-4757-6550-2	book	January 1987
Hydrogen bond structure of liquid water confined in nanotubes Gordillo, M. C.; Martı́, J. Chemical Physics Letters, Vol. 329, Issue 5-6 https://doi.org/10.1016/S0009-2614(00)01032-0	journal	October 2000
Nonlocal buckling of double-nanoplate-systems under biaxial compression Murmu, T.; Sienz, J.; Adhikari, S. Composites Part B: Engineering, Vol. 44, Issue 1 https://doi.org/10.1016/j.compositesb.2012.07.053	journal	January 2013
Wettability of kaolinite (001) surfaces — Molecular dynamic study Šolc, Roland; Gerzabek, Martin H.; Lischka, Hans Geoderma, Vol. 169 https://doi.org/10.1016/j.geoderma.2011.02.004	journal	December 2011
Hydrophobic Solvation: A 2D IR Spectroscopic Inquest Bakulin, Artem A.; Liang, Chungwen; la Cour Jansen, Thomas Accounts of Chemical Research, Vol. 42, Issue 9 https://doi.org/10.1021/ar9000247	journal	September 2009
Molecular dynamics study of the hydrophobic interaction in an aqueous solution of krypton Watanabe, Kyoko; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 90, Issue 5 https://doi.org/10.1021/j100277a019	journal	February 1986
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study Cicero, Giancarlo; Grossman, Jeffrey C.; Schwegler, Eric Journal of the American Chemical Society, Vol. 130, Issue 6 https://doi.org/10.1021/ja074418+	journal	January 2008
Hydration and Dewetting near Graphite−CH ₃ and Graphite−COOH Plates Li, Jingyuan; Liu, Ting; Li, Xin The Journal of Physical Chemistry B, Vol. 109, Issue 28 https://doi.org/10.1021/jp044090w	journal	July 2005
Dynamics of Water Trapped between Hydrophobic Solutes Choudhury, Niharendu; Pettitt, B. Montgomery The Journal of Physical Chemistry B, Vol. 109, Issue 13 https://doi.org/10.1021/jp045439i	journal	April 2005
Hydration Behavior under Confinement by Nanoscale Surfaces with Patterned Hydrophobicity and Hydrophilicity Giovambattista, Nicolas; Debenedetti, Pablo G.; Rossky, Peter J. The Journal of Physical Chemistry C, Vol. 111, Issue 3 https://doi.org/10.1021/jp065419b	journal	December 2006
Dynamics of Water in Solvation Shells and Intersolute Regions of C ₆₀ : A Molecular Dynamics Simulation Study Choudhury, Niharendu The Journal of Physical Chemistry C, Vol. 111, Issue 6 https://doi.org/10.1021/jp066883j	journal	February 2007
Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure Giovambattista, Nicolas; Debenedetti, Pablo G.; Rossky, Peter J. The Journal of Physical Chemistry B, Vol. 111, Issue 32 https://doi.org/10.1021/jp071957s	journal	August 2007
Fluctuations in Number of Water Molecules Confined between Nanoparticles Eun, Changsun; Berkowitz, Max L. The Journal of Physical Chemistry B, Vol. 114, Issue 42 https://doi.org/10.1021/jp1072654	journal	October 2010
Aqua Ions–Graphene Interfacial and Confinement Behavior: Insights from Isobaric–Isothermal Molecular Dynamics Chialvo, Ariel A.; Cummings, Peter T. The Journal of Physical Chemistry A, Vol. 115, Issue 23 https://doi.org/10.1021/jp110318n	journal	June 2011
Aqueous CO ₂ Solutions at Silica Surfaces and within Nanopore Environments. Insights from Isobaric–Isothermal Molecular Dynamics Chialvo, Ariel A.; Vlcek, Lukas; Cole, David R. The Journal of Physical Chemistry C, Vol. 116, Issue 26 https://doi.org/10.1021/jp3001948	journal	June 2012
Wetting and Interfacial Properties of Water on the Defective Graphene Li, Xiongying; Li, Li; Wang, Yong The Journal of Physical Chemistry C, Vol. 117, Issue 27 https://doi.org/10.1021/jp4045258	journal	June 2013
Surface Corrugation Effects on the Water–Graphene Interfacial and Confinement Behavior Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T. The Journal of Physical Chemistry C, Vol. 117, Issue 45 https://doi.org/10.1021/jp408893b	journal	October 2013
Surface Strain Effects on the Water–Graphene Interfacial and Confinement Behavior Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T. The Journal of Physical Chemistry C, Vol. 118, Issue 34 https://doi.org/10.1021/jp501776m	journal	August 2014
On the Manifestation of Hydrophobicity at the Nanoscale Choudhury, Niharendu The Journal of Physical Chemistry B, Vol. 112, Issue 20 https://doi.org/10.1021/jp801852v	journal	May 2008
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains Hua, Lan; Zangi, Ronen; Berne, B. J. The Journal of Physical Chemistry C, Vol. 113, Issue 13 https://doi.org/10.1021/jp8088758	journal	March 2009
Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes Laage, Damien; Stirnemann, Guillaume; Hynes, James T. The Journal of Physical Chemistry B, Vol. 113, Issue 8 https://doi.org/10.1021/jp809521t	journal	February 2009
Molecular Dynamics Simulations on the Interface between Titanium Dioxide and Water Droplets: A New Model for the Contact Angle Ohler, B.; Langel, W. The Journal of Physical Chemistry C, Vol. 113, Issue 23 https://doi.org/10.1021/jp811257x	journal	May 2009
Origin of the Hydration Force: Water-Mediated Interaction between Two Hydrophilic Plates Eun, Changsun; Berkowitz, Max L. The Journal of Physical Chemistry B, Vol. 113, Issue 40 https://doi.org/10.1021/jp901747s	journal	October 2009
Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic, and Heterogeneous Surfaces ^† Giovambattista, Nicolas; Rossky, Peter J.; Debenedetti, Pablo G. The Journal of Physical Chemistry B, Vol. 113, Issue 42 https://doi.org/10.1021/jp9018266	journal	October 2009
Effect of Surface Roughness on the Static and Dynamic Properties of Water Adsorbed on Graphene Gordillo, M. C.; Martí, J. The Journal of Physical Chemistry B, Vol. 114, Issue 13 https://doi.org/10.1021/jp9114332	journal	April 2010
Water Adsorption in Carbon-Slit Nanopores Striolo, Alberto; Chialvo, Ariel A.; Cummings, Peter T. Langmuir, Vol. 19, Issue 20 https://doi.org/10.1021/la0347354	journal	September 2003
Surface-Energy Engineering of Graphene Shin, Young Jun; Wang, Yingying; Huang, Han Langmuir, Vol. 26, Issue 6 https://doi.org/10.1021/la100231u	journal	March 2010
Thermal Expansion of Confined Water Xu, Shuangyan; Scherer, George W.; Mahadevan, T. S. Langmuir, Vol. 25, Issue 9 https://doi.org/10.1021/la804061p	journal	May 2009
Dependence of Macroscopic Wetting on Nanoscopic Surface Textures Wong, Tak-Sing; Ho, Chih-Ming Langmuir, Vol. 25, Issue 22 https://doi.org/10.1021/la902430w	journal	November 2009
Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes Werder, Thomas; Walther, Jens H.; Jaffe, Richard L. Nano Letters, Vol. 1, Issue 12 https://doi.org/10.1021/nl015640u	journal	December 2001
Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy Yoon, Duhee; Son, Young-Woo; Cheong, Hyeonsik Nano Letters, Vol. 11, Issue 8 https://doi.org/10.1021/nl201488g	journal	August 2011
Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets Li, Hui; Zeng, Xiao Cheng ACS Nano, Vol. 6, Issue 3 https://doi.org/10.1021/nn204661d	journal	February 2012
How to keep dry in water Ball, Philip Nature, Vol. 423, Issue 6935 https://doi.org/10.1038/423025a	journal	May 2003
Janus graphene from asymmetric two-dimensional chemistry Zhang, Liming; Yu, Jingwen; Yang, Mingmei Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2464	journal	February 2013
Intrinsic ripples in graphene Fasolino, A.; Los, J. H.; Katsnelson, M. I. Nature Materials, Vol. 6, Issue 11 https://doi.org/10.1038/nmat2011	journal	September 2007
Wetting translucency of graphene Shih, Chih-Jen; Strano, Michael S.; Blankschtein, Daniel Nature Materials, Vol. 12, Issue 10 https://doi.org/10.1038/nmat3760	journal	September 2013
Controlled ripple texturing of suspended graphene and ultrathin graphite membranes Bao, Wenzhong; Miao, Feng; Chen, Zhen Nature Nanotechnology, Vol. 4, Issue 9 https://doi.org/10.1038/nnano.2009.191	journal	July 2009
The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop Daub, Christopher D.; Wang, Jihang; Kudesia, Shobhit Faraday Discussions, Vol. 146 https://doi.org/10.1039/b927061m	journal	January 2010
Negative thermal expansion of water in hydrophobic nanospaces Futamura, Ryusuke; Iiyama, Taku; Hamasaki, Atom Phys. Chem. Chem. Phys., Vol. 14, Issue 2 https://doi.org/10.1039/c1cp22954k	journal	January 2012
First principles study on the hydrophilic and conductive graphene doped with Al atoms Jiang, Q. G.; Ao, Z. M.; Jiang, Q. Physical Chemistry Chemical Physics, Vol. 15, Issue 26 https://doi.org/10.1039/c3cp00128h	journal	January 2013
The hydrophobic effect: Molecular dynamics simulations of water confined between extended hydrophobic and hydrophilic surfaces Jensen, Morten Ø.; Mouritsen, Ole G.; Peters, Günther H. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1697379	journal	May 2004
Simulated water adsorption in chemically heterogeneous carbon nanotubes Striolo, Alberto; Chialvo, Ariel A.; Cummings, Peter T. The Journal of Chemical Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.2171349	journal	February 2006
Dynamics of water at the nanoscale hydrophobic confinement Choudhury, Niharendu The Journal of Chemical Physics, Vol. 132, Issue 6 https://doi.org/10.1063/1.3319504	journal	February 2010
Mechanical properties of graphene under shear deformation Min, K.; Aluru, N. R. Applied Physics Letters, Vol. 98, Issue 1, Article No. 013113 https://doi.org/10.1063/1.3534787	journal	January 2011
Density and anomalous thermal expansion of deeply cooled water confined in mesoporous silica investigated by synchrotron X-ray diffraction Liu, Kao-Hsiang; Zhang, Yang; Lee, Jey-Jau The Journal of Chemical Physics, Vol. 139, Issue 6 https://doi.org/10.1063/1.4817186	journal	August 2013
Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations Godawat, R.; Jamadagni, S. N.; Garde, S. Proceedings of the National Academy of Sciences, Vol. 106, Issue 36 https://doi.org/10.1073/pnas.0902778106	journal	August 2009
Simulated water adsorption isotherms in carbon nanopores Striolo, Alberto; Gubbins, Keith E.; Chialvo, Ariel A. Molecular Physics, Vol. 102, Issue 3 https://doi.org/10.1080/00268970410001668507	journal	February 2004
A molecular dynamics simulation study of chloroform Tironi, Ilario G.; Van Gunsteren, Wilfred F. Molecular Physics, Vol. 83, Issue 2 https://doi.org/10.1080/00268979400101331	journal	October 1994
Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility Wei, Ning; Xu, Lanqing; Wang, Hui-Qiong Nanotechnology, Vol. 22, Issue 10 https://doi.org/10.1088/0957-4484/22/10/105705	journal	February 2011
Absence of rippling in graphene under biaxial tensile strain Rakshit, Bipul; Mahadevan, Priya Physical Review B, Vol. 82, Issue 15 https://doi.org/10.1103/PhysRevB.82.153407	journal	October 2010
Understanding controls on interfacial wetting at epitaxial graphene: Experiment and theory Zhou, Hua; Ganesh, P.; Presser, Volker Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035406	journal	January 2012
Relaxational dynamics of supercooled water in porous glass Zanotti, J. -M.; Bellissent-Funel, M. -C.; Chen, S. -H. Physical Review E, Vol. 59, Issue 3 https://doi.org/10.1103/PhysRevE.59.3084	journal	March 1999
Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates Giovambattista, Nicolas; Rossky, Peter J.; Debenedetti, Pablo G. Physical Review E, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevE.73.041604	journal	April 2006
Microscopic Insight into Surface Wetting: Relations between Interfacial Water Structure and the Underlying Lattice Constant Zhu, Chongqin; Li, Hui; Huang, Yongfeng Physical Review Letters, Vol. 110, Issue 12 https://doi.org/10.1103/PhysRevLett.110.126101	journal	March 2013
Probing the Nanohydrodynamics at Liquid-Solid Interfaces Using Thermal Motion Joly, L.; Ybert, C.; Bocquet, L. Physical Review Letters, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevLett.96.046101	journal	February 2006
Adsorption of Water on TiO2 and SnO2 Surfaces: Molecular Dynamics Study Vlček, Lukáš; Cummings, Peter T. Collection of Czechoslovak Chemical Communications, Vol. 73, Issue 4 https://doi.org/10.1135/cccc20080575	journal	January 2008

Similar Records

Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

Journal Article · Fri Oct 17 00:00:00 EDT 2014 · Molecular Physics · OSTI ID:1386362

Surface Strain Effects on the Water–Graphene Interfacial and Confinement Behavior

Journal Article · Wed Aug 13 00:00:00 EDT 2014 · Journal of Physical Chemistry. C · OSTI ID:1386333

Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Journal Article · Sun Mar 20 20:00:00 EDT 2016 · Journal of Physical Chemistry. C · OSTI ID:1387607

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY

Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

Citation Formats

References (57)

Similar Records

Related Subjects