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In Situ Characterization of Boehmite Particles in Water Using Liquid SEM
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El agua es un líquido enjaulado

Tomaz Urbic1, Ken A Dill2

  • 1Faculty of Chemistry and Chemical Technology , University of Ljubljana , Večna pot 113 , Ljubljana SI-1000 , Slovenia.

Journal of the American Chemical Society
|November 22, 2018
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Resumen

Un nuevo modelo mecánico estadístico revela cómo los enlaces de hidrógeno (HB) y las interacciones de Lennard-Jones (LJ) dictan sus propiedades físicas. Este modelo analítico, CageWater, predice con precisión el comportamiento del agua y ofrece información sobre sus características anómalas.

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Área de la Ciencia:

  • Física y Química
  • Mecánica estadística
  • Física de la materia condensada

Sus antecedentes:

  • Las propiedades físicas del agua líquida siguen siendo incompletamente entendidas.
  • Los modelos existentes luchan por explicar completamente el comportamiento anómalo del agua y las relaciones estructura-propiedad.

Objetivo del estudio:

  • Desarrollar un modelo mecánico estadístico predictivo para el agua líquida.
  • Para aclarar los mecanismos moleculares que rigen las propiedades energéticas, volumétricas y anómalas del agua.
  • Desafiar el paradigma de "líquido de 2 densidades" de la estructura del agua.

Principales métodos:

  • Introducción al modelo analítico CageWater.
  • Incorporación de las interacciones de enlace de hidrógeno (HB) y Lennard-Jones (LJ).
  • Validación con respecto a las propiedades energéticas, volumétricas y anómalas conocidas del agua.

Principales resultados:

  • El modelo CageWater predice con precisión las propiedades físicas del agua.
  • Se identificó un nuevo antagonismo: los HB de pareja agua-agua aumentan la densidad, mientras que los HB de jaula cooperativa aumentan la apertura.
  • Se ha demostrado la dependencia de temperatura y presión de este equilibrio, lo que explica la transición de fase líquido-líquido del agua súper enfriada.

Conclusiones:

  • El modelo CageWater proporciona un marco computacionalmente eficiente y preciso para comprender el agua líquida.
  • Reveló una nueva base molecular para las relaciones estructura-propiedad del agua, distinta del concepto de "líquido de 2 densidades".
  • Aplicaciones potenciales en geofísica, modelado biomolecular y ciencia de los materiales para la purificación del agua y la química verde.