Training of Machine Learning-Based Interatomic Force Fields for Molecular Dynamics Simulations in MXenes: Study of Ti2C

• Grant number: 25/26007-9
• Support Opportunities: Scholarships in Brazil - Program to Stimulate Scientific Vocations
• Start date: January 25, 2026
• End date: March 16, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Luiz Antonio Ribeiro Junior
• Grantee: Ana Luz Pereira Mendes
• Host Institution: INST FISICA/UNB

Abstract

This work plan outlines a 50-day research visit by Ana Luz Pereira Mendes (Ilum/SP) to the LCCMat/IF-UnB, under the supervision of Prof. Luiz Antonio Ribeiro Junior. The project aims to train and validate machine-learning interatomic potentials (MLIPs) for reactive molecular dynamics (MD) simulations of MAXenes, with a focus on the 2D Ti¿C sheet. The motivation is to bridge the accuracy of DFT with the time and length scales of MD, enabling the investigation of stability, mechanical response, and reactive behavior in emerging materials.