Classical and quantum molecular dynamics simulations of condensed aqueous systems
Título (trad.)
Simulaciones clásicas y cuánticas de dinámica molecular de sistemas acuosos condensadosAutor (es)
Gijón Gijón, AlfonsoDirector (es)
Hernández, Eduardo R.Entidad
UAM. Departamento de Física de la Materia Condensada; CSIC. Instituto de Ciencia de Materiales de Madrid (ICMM)Fecha de edición
2021-10-01Materias
Dinámica molecular; Vapor de agua; Energía cinética; FísicaNota
Tesis doctoral inédita leída en la Universidad Autónoma de Madrid, Facultad de Ciencias, Departamento de Física de la Materia Condensada. Fecha de lectura: 01-10-2021Esta obra está bajo una licencia de Creative Commons Reconocimiento-NoComercial-SinObraDerivada 4.0 Internacional.
Resumen
In this thesis we have used molecular dynamics techniques to investigate the behavior
and properties of water in condensed phases at the microscopic level. We have considered
three different aqueous systems, studying the equilibrium properties for two of them and
the relaxation from non-equilibrium states towards the equilibrium for the third one.
On the one hand, we have address the solvation of negatively charged species in water
clusters of various sizes. We have employed our own code (capable of performing classical
and path integral molecular dynamics simulations at finite temperature) to compute
equilibrium properties of water clusters anions and halide ion water clusters. We have
explicitly included nuclear quantum effects on the water dynamics, showing that such
effects are non-negligible from low temperatures to room conditions. We have focused
on the calculation of structural and energetic properties and observed the appearance of
distinct solvation motifs of the different charged species in the water clusters.
On the other hand, motivated by the controversial macroscopic Mpemba effect, we
have explored the non-equilibrium properties of bulk water, which has contributed to attain
a better understanding at the molecular level of how condensed systems approach
thermodynamic equilibrium. We have analyzed the evolution of the kinetic energy components
from initial states breaking the equilibrium partition of the kinetic energy among
different modes. Doing so, we have observed the existence of a Mpemba-like microscopic
effect in both liquid and solid water, and qualitatively related such effect with the equilibrium
autocorrelation functions of the kinetic energy components
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Google Scholar:Gijón Gijón, Alfonso
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