Computer simulation of water in asymmetric slit-like nanopores

Pertsin, Alexander; Grunze, Michael

doi:10.1021/jp048467+

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Computer simulation of water in asymmetric slit-like nanopores

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Grunze, Michael
Cellular Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Pertsin, A., & Grunze, M. (2004). Computer simulation of water in asymmetric slit-like nanopores. The Journal of Physical Chemistry B, 108(42), 16533-16539. doi:10.1021/jp048467+.

Cite as: https://hdl.handle.net/21.11116/0000-0001-C150-A

Abstract

The grand canonical Monte Carlo technique was employed to simulate the behavior of water confined in open asymmetric slit-like nanopores, as formed by parallel hydrophilic and hydrophobic walls. Both structureless nonorienting and structured orienting walls were studied. At a chemical potential slightly above its liquid−vapor bulk coexistence value, an unusual phase state of water was observed, characterized by giant fluctuations of the number of water molecules and a wandering liquid−vapor interface.