Entropy of single-file water in (6,6) carbon nanotubes
نویسندگان
چکیده
منابع مشابه
Entropy of single-file water in (6,6) carbon nanotubes.
We used molecular dynamics simulations to investigate the thermodynamics of filling of a (6,6) open carbon nanotube (diameter D = 0.806 nm) solvated in TIP3P water over a temperature range from 280 K to 320 K at atmospheric pressure. In simulations of tubes with slightly weakened carbon-water attractive interactions, we observed multiple filling and emptying events. From the water occupancy sta...
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Recent studies have shown the possibility of water transport across carbon nanotubes, even in the case of nanotubes with small diameter (0.822 nm). In this case, water shows subcontinuum transport following an ordered 1D structure stabilized by hydrogen bonds. In this work, we report MD simulations describing the effect of a perpendicular electric field in this single-file water transport in ca...
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Single-file water chains confined in carbon nanotubes have been extensively studied using molecular dynamics simulations. Specifically, the pore loading process of periodic (6,6) and (5,5) single-walled carbon nanotubes was thermodynamically characterized by means of free-energy calculations at every loading state and compared to bulk water employing thermodynamic cycles. Long simulations of ea...
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A phase diagram of water in single-walled carbon nanotubes at atmospheric pressure is proposed, which summarizes ice structures and their melting points as a function of the tube diameter up to 1.7 nm. The investigation is based on extensive molecular dynamics simulations over numerous thermodynamic states on the temperature-diameter plane. Spontaneous freezing of water in the simulations and t...
متن کاملWater conduction through carbon nanotubes
In molecular dynamics simulations we found that water can form hydrogen-bonded water chains in the interior of carbon nanotubes. Water penetration is sensitive to details of thermodynamic conditions and interaction potentials, resulting in sharp, first-order like transitions between filled and empty states. Under wetting conditions, water molecules are transported efficiently through nanotubes....
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4737842