Research team
Expertise
My research expertise lies in computational chemistry and materials modelling. I use electronic-structure methods, primarily DFT and related approaches, to investigate molecular interactions, adsorption, reaction mechanisms, and energy barriers. My current research focuses on astrochemistry, particularly gas–surface processes on amorphous water ice, binding energies, and reaction pathways relevant to interstellar chemistry. My broader background includes the modelling and development of functional materials for biomedical applications, including titanium-based implants, bioactive coatings, hydroxyapatite composites, graphene oxide, polydopamine, and magnetic nanoparticles. I also have experience in project planning, data analysis, scientific writing, student supervision, and collaboration with experimental researchers.
Formation of hydroxyapatite coatings with tailored properties using radio-frequency mognetron sputtering through combined experiments and simulations.
Abstract
Ceramics based on hydroxyapatite is one of the most widely used materials for bone replacement, because of its high biocompatibility. Nowadays, HA-based coatings are commonly used in medicine to enhance the osteoinductive properties of metallic implants. In contrast to the relatively large number of experimental data, which in some cases can provide a global insight into the growth mechanism and structure of thin firms, there are currently very few atomistic studies using computer modeling to study the evolution of the coating structure and composition during thin film growth at the atomic level. Simulation of the HA coating growth process with desired properties deposited by RF-magnetron sputtering allows to gain insight in preparing the coating with tailored properties. Through detailed comparison between experimental and theoretical results, this project aims to further develop the scientific research, the mathematical model will help us to explicitly determine the physical and chemical phenomena that occur during the reactive deposition of the thin film, and will eventually allow to increase the resource efficiency of the industrial ion-plasma system.Researcher(s)
- Promoter: Neyts Erik
- Fellow: Grubova Irina
Research team(s)
Funding
- BOF
Project type(s)
- Research Project