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

Journal Article · Wed Aug 13 04:00:00 EDT 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp501776m· OSTI ID:1386333

Chialvo, Ariel A. ^[1]; Vlcek, Lukas ^[2]; Cummings, Peter T. ^[3]

---

1. Chemical Sciences Division Geochemistry &, Interfacial Sciences Group, Oak Ridge National Laboratory Oak Ridge, Tennessee 37831-6110, United States
2. Chemical Sciences Division Geochemistry &, Interfacial Sciences Group, Oak Ridge National Laboratory Oak Ridge, Tennessee 37831-6110, United States; Joint Institute for Computational Sciences, Oak Ridge National Laboratory Oak Ridge, Tennessee 37831-6173, United States
3. Dept. of Chemical and Bio-molecular Engineering Vanderbilt University, Nashville, Tennessee 37235-1604, United States

We studied via molecular dynamics the link between the strain-driven hydration free-energy changes in the association process involving finite-size graphene surfaces, the resulting water–graphene interfacial tension, and the combined effect of the surface strain and confinement on the thermodynamic response functions and the dynamics of confined water. We found that an in-plane biaxial tensile strain ε = 10% enhances significantly not only the water–graphene hydrophobicity with respect to that of the unstrained counterpart but also the confinement effect on the thermodynamic response functions and slowing down of the dynamics of water over those of the corresponding bulk counterpart. The interfacial behavior of water in contact with strained-graphene plates resembles that observed for “pp” corrugated-plate configuration, as reported earlier [Chialvo et al. J. Phys. Chem. C 2013, 117, 23875], exibiting a significant enhancement of the fluid–surface hydrophobicity and response functions relative to those of the unstrained surface. In contrast, the slowing down of the dynamics of the confined water does not show any differentiation with respect to the type of surface.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• OSTI ID: 1386333
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 34 Vol. 118; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
catalysis (heterogeneous)
charge transport
electrodes - solar
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
mechanical behavior
solar (fuels)
synthesis (novel materials)