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Molecular simulations of water - rutil interface
Hanke, Hynek ; Předota, Milan (advisor) ; Lísal, Martin (referee)
Study of structural and particularly dynamical properties of the interface of water with graphite and rutile surfaces points towards anomalous behavior of water molecules close to solid matter. Evaluation of statistical properties like translational and rotational diffusivity, residence times and autocorrelation functions of orientation vectors indicates that the translation and rotation of water molecules can be not only hindered, but also facilitated, according to the particular local density, interactions and and geometrical structure of the surface. The newly developed methods for the measurement of statistical rotational properties near to liquid-solid boundary overcomes the difficulties that are closely related to the measurement of dynamical properties in strongly inhomogeneous environment in a way, that can be applied to other model systems of this type.
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Molecular simulations of water - rutil interface
Hanke, Hynek ; Předota, Milan (advisor) ; Lísal, Martin (referee)
Study of structural and particularly dynamical properties of the interface of water with graphite and rutile surfaces points towards anomalous behavior of water molecules close to solid matter. Evaluation of statistical properties like translational and rotational diffusivity, residence times and autocorrelation functions of orientation vectors indicates that the translation and rotation of water molecules can be not only hindered, but also facilitated, according to the particular local density, interactions and and geometrical structure of the surface. The newly developed methods for the measurement of statistical rotational properties near to liquid-solid boundary overcomes the difficulties that are closely related to the measurement of dynamical properties in strongly inhomogeneous environment in a way, that can be applied to other model systems of this type.
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