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Molecular Dynamics (MD) has become a standard tool in the study of several different systems at the scale of the atoms, ranging from polymers and bio-molecules in solu¿on, to metals and crystals. MD simula¿ons are rou¿nely used in industry to derive and study the proper¿es of systems at the atomis¿c level in some cases replacing long and expensive experimental campaigns. For these reasons, MD modelling is now a fast-growing area in modern chemical engineering. The aim of this course is to provide a survey over the standard MD techniques, from the defini¿on of the interac¿ons among the atoms, i.e., the Force-field, to the solu¿on of the equa¿on of mo¿on from which the configura¿on of a system at different ¿mes is obtained. As an applica¿on of the standard MD modelling, we will consider the thermodynamic integra¿on models, for calcula¿on of the interface proper¿es such as the Surface Free Energy. The course will include hand-on modelling experience using LAMMPS, one of the most important and widely used open-source MD packages available to effec¿vely test the arguments discussed during the lectures. The prac¿cal part of the course will include a sec¿on dedicated to discussing how to effec¿vely write new func¿ons and extensions for LAMMPS which is essen¿al in the research field, when a new problem requires new solu¿ons to be implemented. This part of the course will be accompanied by a series of tutorials of a new package (USER-CLEAVING) developed in LAMMPS by Nicodemo Di Pasquale to effec¿vely show how to obtain such results.

In presenza

Presentazione orale

P.D.2-2 - Maggio

May 8th14:00-17:00, Room 1F May 9th14:00-17:00, Room 1F May 10th09:00-10:30, Room 2F May 10th11:00-12:30, Room 1F May 12th11:30-13:00, LAIB3B May 12th14:30-16:00, LAIB2B