Secondment to the Institute of Physical Chemistry “Rocasolano”

Horacio Serna has worked at Institute of Physical Chemistry “Rocasolano” (secondment institution) from 02.10.2019. to 11.03.2020. The main goal was to study the dynamic aspects of systems with competing interactions both in bulk and under confinement in simple geometries. After having studied structural and thermodynamic properties of systems with competing interactions under different types of confinement for two years, it was decided that it would be interesting to study the dynamic aspects of such systems. To complete this task, in the first month of Horacio Serna secondment he learnt to use the basic aspects of the Large-scale Atomic/Molecular Massively Parallel simulator (LAMMPS), a widely used Molecular Dynamics (MD) software. The appropriate intermolecular potential has been selected based on the results already published. The LAMMPS source code was also modified to adapt it to research necessities with the valuable help of Antonio Diaz Pozuelo, the Computer’s Engineer of the Institute.

After that, the bulk behaviour of the system was fully characterized and several interesting features were discovered, which were worth exploring at greater depths. To study the structural and dynamic characteristics of the system, Horacio had to write some codes to calculate properties such as the scattering functions, the squared mean displacement, the structure factor and clusters center of masses. He also used codes provided by his Co-supervisor, Dr. Eva Gonzalez Noya, to perform further structural analysis.

Dates

2 Oct.2019 - 11 Mar., 2020

Location

Madrid, Spain

Participant

Horacio Serna