Aller au contenu Aller au menu Aller à la recherche

accès rapides, services personnalisés
Rechercher
Labex MATISSE
MATériaux, InterfaceS, Surfaces, Environnement

Topological metadynamics for poly(a)morphism

Axe T - Méthodologies pour la modélisation des matériaux

Thèse de Silvio Pipolo

Projet de recherche mené du  01/07/2015 au 31/12/2016.

Laboratoires co-porteurs

Résumé du projet

The project aims at developing a new computational methodology for the study of transitions among crystalline, amorphous, and liquid phases. By combining together a recently proposed metric able to track complex transformation pathways with a powerful enhanced sampling approach (metadynamics), the new technique will allow to simulate a range of activated processes broader than currently possible by means of ab initio or classical molecular dynamics. The possibility to study atom-­‐detailed transition mechanisms and to characterize them in terms of accurate free energy profiles will allow seeking new preparation routes for advanced materials at realistic laboratory conditions (temperature, pressure, etc.). In particular, the new approach will be employed to study possible pathways connecting B2O3 crystalline polymorphs with glass, an open problem that challenges state-­of-the-­art methods.

13/07/18

Traductions :

    MATISSE en chiffres

    • 4 disciplines : Chimie, Physique, Sciences de la Terre, Patrimoine
    • 400 permanents

    Contact

    Direction

    Florence Babonneau

     

    Administration

    matisse @ upmc.fr

     

    Communication

    Emmanuel Sautjeau

    emmanuel.sautjeau @ sorbonne-universite.fr