Molecular Dynamics: Cement Materials Simulation

This lecture covers the application of Molecular Dynamics (MD) simulations to study cement materials, focusing on the structure, interactions, and transport properties. It explains the MD algorithm, input files for simulations, force fields, and simulation control parameters. The Verlet algorithm for energy conservation and data analysis techniques for density and position probabilities are also discussed. Additionally, it explores the diffusion process in plaster paste and mortar. Recommended resources for further learning in molecular simulations are provided, concluding with a summary of the key concepts presented.