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Title: | Monte Carlo simulation of confined water |
Author: | Cámbara Ruiz, Guillermo |
Director/Tutor: | Franzese, Giancarlo |
Keywords: | Mètode de Montecarlo Nanotecnologia Treballs de fi de grau Sistemes biològics Monte Carlo method Nanotechnology Bachelor's theses Biological systems |
Issue Date: | Jan-2016 |
Abstract: | 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 |
Note: | Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2016, Tutor: Giancarlo Franzese |
URI: | http://hdl.handle.net/2445/96268 |
Appears in Collections: | Treballs Finals de Grau (TFG) - Física |
Files in This Item:
File | Description | Size | Format | |
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TFG_Fis_Cambara_Ruiz_Guillermo.pdf | 486.4 kB | Adobe PDF | View/Open |
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