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Ponencias en congresos:
Topological properties of hydrogen bond networks for water in different thermodynamic phases
Año:2017
Áreas de investigación
  • Física química y matemáticas
Datos
Descripción
The study of water has always been a very active area of research among the scientific community because it is the most abundant liquid in the planet, it is fundamental for life, and it presents a very rich phase diagram. Besides, although water has a very simple molecular structure, it exhibits a great number of anomalies not found in most of simple one component fluids. These anomalies are mainly related with the formation of hydrogen bonds among molecules. So, a good water model should be able to reproduce the hydrogen bond network at different thermodynamic states. In this work, we have used the Molecular Dynamics simulation technique to study several water models (TIP5P, TIP4P/2005 and TIP4P/Ice) at different temperature and pressure conditions to simulate single phase properties and their transitions. From the equilibrated simulated configurations we have built networks for the structure of water characterizing the hydrogen bonds with three different geometrical criteria. Once the corresponding networks are well established, we computed some topological properties like the average degree, the clustering coefficient (C), the average path length (L) and the degree distributions. The networks were created with the purpose of analyzing the behavior of the topological properties in different single thermodynamic phases (gas, liquid and solid) and in the neighborhood of the transitions between them. In general it was observed that the topological properties are sensible to the selected water model and/or hydrogen bonding criteria in the different single phases. Besides, some of the topological properties can detect a change of phase, like for example, the clustering coefficient or the average degree. The single phase properties near the coexistence lines can differ approximately in one order of magnitude. As a conclusion we can say that the topological properties of the hydrogen bond networks are a good indicator for characterizing the distinct water thermodynamic phases (solid, liquid and vapor) and their transitions. Besides, the topological properties provide an economical way of testing different hydrogen bonding criteria while building better water models.
Internacional
Si
Nombre congreso
Conference on Complex Systems 2017 (CCS2017) [http://ccs17.unam.mx/]
Tipo de participación
960
Lugar del congreso
Cancun (México)
Revisores
Si
ISBN o ISSN
CDP08UPM
DOI
Fecha inicio congreso
17/09/2017
Fecha fin congreso
22/09/2017
Desde la página
113
Hasta la página
113
Título de las actas
Conference on Complex Systems 2017 - Abstract booklet [http://ccs17.unam.mx/booklet.pdf]
Esta actividad pertenece a memorias de investigación
Participantes
  • Autor: Benjamín Vázquez (Universidad de Guanajuato, México)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Ana Benavides (Universidad de Guanajuato, México)
Grupos de investigación, Departamentos, Centros e Institutos de I+D+i relacionados
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Ingeniería Agroforestal
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