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Glassy dynamics in supercooled water: atomistic simulations and random walk models

Grant number: 17/14129-6
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): September 01, 2017
Effective date (End): June 30, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Maurice de Koning
Grantee:Vitor Fidalgo Candido
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

This undergraduate research project has as general objective the introduction of the student to the peculiar phenomena of supercooled fluids and to the computational study of such systems using atomistic simulation techniques and continuous-time random walk models. Specifically, we will be interested in addressing the diffusive properties in supercooled liquid water, modeled through semi-empirical potentials and molecular dynamics simulations. The individual atomic trajectories generated by the simulations will be analyzed within the context of continuous-time random walks to study the character of the diffusive dynamics. The Project involves three key ingredients. The first one concerns the basic study of the phenomenology of the behavior of supercooled liquids, with a particular focus on the diffusive characteristics. The second involves the study of molecular dynamics techniques and continuous-time random walk models. The third ingredient involves the application of these methods to the particular case of supercooled liquid water, using the LAMMPS code to perform molecular dynamics simulations and applying analysis tools to describe the dynamics in terms of continuous-time random-walk models. (AU)