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Temperature Effects on Water-Mediated Interactions at the Nanoscale
Justin Engstler1, Nicolas Giovambattista1,2
1Department of Physics , Brooklyn College of the City University of New York , Brooklyn , New York 11210 , United States.
The Journal of Physical Chemistry. B
|September 5, 2018
Summary
Temperature affects water-mediated interactions between nanoscale apolar solutes. Both heating and cooling suppress attraction between graphene plates, with distinct water roles influencing stability and interactions.
Area of Science:
- Physical Chemistry
- Computational Biophysics
- Materials Science
Background:
- Water-mediated interactions are crucial for nanoscale phenomena.
- Understanding solute interactions is key to processes like protein denaturation.
- Temperature's influence on confined water behavior is not fully elucidated.
Purpose of the Study:
- To investigate temperature effects on water-mediated interactions between apolar solutes.
- To calculate the potential of mean force (PMF) between graphene plates under varying temperatures.
- To explore the role of water models and water-graphene interactions.
Main Methods:
- Molecular dynamics simulations were employed.
- The potential of mean force (PMF) was calculated for graphene plates in water.
- Simulations covered a temperature range of 240–400 K at 0.1 MPa.
Main Results:
- Both heating and cooling suppressed attraction and collapse of graphene plates.
- Isobaric heating reduced interaction strength and range.
- Isobaric cooling stabilized plate separations with integer water layers, increasing energy barriers with 1/T.
- Water confined between plates crystallized into defective bilayer ice with TIP4P/2005, but remained liquid with SPC/E.
Conclusions:
- Temperature significantly alters water-mediated interactions between apolar solutes.
- Water's structural changes (liquid vs. ice) under confinement impact solute interactions.
- The choice of water model critically affects simulation outcomes at low temperatures.
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