UAM | UAM_Biblioteca | Unified search engine | Scientific Production Portal | UAM Research Data Repository
Biblos-e Archivo
    • español
    • English
  • English 
    • español
    • English
  • Log in
JavaScript is disabled for your browser. Some features of this site may not work without it.

Search Biblos-e Archivo

Advanced Search

Browse

All of Biblos-e ArchivoCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsFacultiesThis CollectionBy Issue DateAuthorsTitlesSubjectsFaculties

My Account

Log inRegister

Statistics

View Usage Statistics

Help

Information about Biblos-e ArchivoI want to submit my workFrequently Asked Questions

UAM_Biblioteca

View Item 
  •   Biblos-e Archivo
  • 2 - Trabajos de estudiantes (tesis doctorales, TFMs, TFGs, etc.)
  • Trabajos de estudiantes (tesis doctorales, TFMs, TFGs, etc.)
  • View Item
  •   Biblos-e Archivo
  • 2 - Trabajos de estudiantes (tesis doctorales, TFMs, TFGs, etc.)
  • Trabajos de estudiantes (tesis doctorales, TFMs, TFGs, etc.)
  • View Item

Classical and quantum molecular dynamics simulations of condensed aqueous systems

Title (trans.)
Simulaciones clásicas y cuánticas de dinámica molecular de sistemas acuosos condensados
Author
Gijón Gijón, Alfonso
Advisor
Hernández, Eduardo R.
Entity
UAM. Departamento de Física de la Materia Condensada; CSIC. Instituto de Ciencia de Materiales de Madrid (ICMM)
Date
2021-10-01
Subjects
Dinámica molecular; Vapor de agua; Energía cinética; Física
URI
http://hdl.handle.net/10486/700171
Note
Tesis doctoral inédita leída en la Universidad Autónoma de Madrid, Facultad de Ciencias, Departamento de Física de la Materia Condensada. Fecha de lectura: 01-10-2021

Licencia de Creative Commons
Esta obra está bajo una licencia de Creative Commons Reconocimiento-NoComercial-SinObraDerivada 4.0 Internacional.

Abstract

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
Show full item record

Files in this item

Thumbnail
Name
gijon_gijon_alfonso.pdf
Size
6.699Mb
Format
PDF
Description
Texto de la Tesis Doctoral

Refworks Export

Google™ Scholar:Gijón Gijón, Alfonso

This item appears in the following Collection(s)

  • Trabajos de estudiantes (tesis doctorales, TFMs, TFGs, etc.) [19845]

Related items

Showing items related by title, author, creator and subject.

  • Simulations of aqueous systems: from gas to the condensed phase 

    Arismendi Arrieta, Daniel José
    2017-11-21
  • Tuning dynamical properties of nanoscale systems via atomic-level modifications: insights from all-atom Molecular Dynamics simulations 

    Ortega Cruz, MaríaAutoridad UAM
    2020-01-31
  • Excited state dynamics of 8‐vinyldeoxyguanosine in aqueous solution studied by time‐resolved fluorescence spectroscopy and quantum mechanical calculations 

    Martinez‐Fernandez, Lara; Gustavsson, Thomas; Diederichsen, Ulf; Improta, Roberto
    2020-02-13
All the documents from Biblos-e Archivo are protected by copyrights. Some rights reserved.
Universidad Autónoma de Madrid. Biblioteca
Contact Us | Send Feedback
We are onFacebookCanal BiblosYouTubeTwitterPinterestWhatsappInstagram

Declaración de accesibilidad

 

 

All the documents from Biblos-e Archivo are protected by copyrights. Some rights reserved.
Universidad Autónoma de Madrid. Biblioteca
Contact Us | Send Feedback
We are onFacebookCanal BiblosYouTubeTwitterPinterestWhatsappInstagram

Declaración de accesibilidad