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Treball de fi de grauData de publicació
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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/96268
Monte Carlo simulation of confined water
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In living organisms and many applications water is nanoconfined. Here we study water confined between hydrophobic parallel walls as a function of the wall-wall separation Lz between 0.6 and 4.8 nm. We calculate response functions and density by Monte Carlo simulations at different temperatures and pressures of a many-body coarse-grained model of water that has been studied in previous works for the case of a single layer. For all the number of layers considered here we always find that water has density anomaly as in experimental bulk water and that it has a critical phase transition between two liquid phases with different structure, density and energy. We find that the phase diagram changes in a continuous way as the number of layers increases, suggesting that the liquid-liquid critical point should occur also in the bulk case. These results shed light onto the debated bulk-water phase diagram and could be relevant in nanotechnology applications and biological systems
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Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2016, Tutor: Giancarlo Franzese
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CÁMBARA RUIZ, Guillermo. Monte Carlo simulation of confined water. [consulta: 10 de gener de 2026]. [Disponible a: https://hdl.handle.net/2445/96268]