From adsorptation to dissipation: insights from computer simulations of solid H2O and CO

Ferrari, B.C. (2026)

Doctoral Thesis

Microscopic interactions are characterized through atomistic simulations using either first principals quantum chemistry techniques or empirical interatomic potentials. Understanding these microscopic interactions helps us understand large scale phenomena such as catalysis, crystal growth, and phase transitions. In particular,
the processes of adsorption and vibrational energy relaxation (VER) are intrinsically related to catalysis. To speed up simulations, a novel Julia package for atomic simulations was developed. Utilizing this package simulations were carried out to study how simple molecules adsorb onto surfaces in much higher detail than previously done. Similarly, an in-depth study of the VER of solid CO was carried out and is presented within this thesis. These results help us to better understand how simple molecules adsorb on surfaces, and how vibrational energy is dissipated in solid CO.

• NEMD
• Binding
• Energy
• Vibrational
• Relaxation

• All authors: Ferrari, B.C.
• Supervisor: Meyer, J.
• Co-supervisor: Hemert, M.C. van
• Committee: Ubbink, M.; Buda, F.; Viti, S.; Jónsson, H.; Cuppen, H.M.
• Qualification: Doctor (dr.)
• Awarding Institution: Leiden Institute of Chemistry (LIC), Faculty of Science, Leiden University
• Date: 2026-06-10