Publication: Estructura molecular y hábitos cristalinos en interfases sólidas complejas: un estudio por simulación molecular
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2019-12-12
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Universidad Complutense de Madrid
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Abstract
En este proyecto que ha dado forma a la Tesis Doctoral que el candidato presenta, los hábitos de crecimiento cristalino han sido estudiados desde el punto de vista estructural de las interfase hielo–vapor y la interfase oro-CTAB-agua. Desde el punto de vista experimental, puede ser muy complicado las mediciones e interpretación de los hábitos de crecimiento cristalino en interfases sólidas complejas. [1, 2, 3] Mediante simulación molecular hemos abordado el estudio de la estructura en la superficie del hielo en coexistencia con una fina capa de agua prefundida sobre la superficie del cristal, en donde, el espesor del líquido evoluciona con la temperatura. La película prefundida puede ser caracterizada en términos de las fluctuaciones de las superficies sólido-líquido y líquido vapor. La fluctuaciones correlacionadas pueden ser estudiadas usando un modelo del Hamiltoniano interfacial acoplado a través del potencial interfacial. [4, 5, 6] Este potencial tiene en cuenta el espesor de la película líquida en el equilibrio y en gran medida determina las propiedades de la interfase...
In this project that has given shape to my doctoral thesis, we have studied the habits of crystalline growth from the structural point of the ice–vapor interface and the gold–CTAB–water interface. From the experimental point of view, it can be very complicated to measure and interpret crystalline growth habits in complex solid interfaces. [1, 2, 3] By means of molecular simulation we have approached the study of the structure on the ice surface in coexistence with a thin water layer premelted on the surface of the crystal, where the thickness of the liquid evolves with temperature. The premelting film may be characterized in terms of two fluctuating solid-liquid and liquid-vapor interfaces. The correlated fluctuations may be studied using a model of interfacial Hamiltonians coupled by the interface potential. [4, 5, 6] This potential accounts for the equilibrium film thickness and greatly determines the properties of the interface...
In this project that has given shape to my doctoral thesis, we have studied the habits of crystalline growth from the structural point of the ice–vapor interface and the gold–CTAB–water interface. From the experimental point of view, it can be very complicated to measure and interpret crystalline growth habits in complex solid interfaces. [1, 2, 3] By means of molecular simulation we have approached the study of the structure on the ice surface in coexistence with a thin water layer premelted on the surface of the crystal, where the thickness of the liquid evolves with temperature. The premelting film may be characterized in terms of two fluctuating solid-liquid and liquid-vapor interfaces. The correlated fluctuations may be studied using a model of interfacial Hamiltonians coupled by the interface potential. [4, 5, 6] This potential accounts for the equilibrium film thickness and greatly determines the properties of the interface...
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Tesis inédita de la Universidad Complutense de Madrid, Facultad de Ciencias Químicas, Departamento de Química Física I, leída el 18-10-2019