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Computational Modelling Activities

Finite Element method
Computational Fluid Dynamics
Mesoscopic models
Multi-scale approaches

Computational analysis of deposition reactors: Investigation of reaction mechanisms and transport phenomena in deposition processes, such as Chemical Vapor Deposition (CVD). Computational Fluid Dynamics (CFD) models are built in order to investigate the transport phenomena within CVD reactors. These models are also coupled with surface and volume reaction models for the thorough analysis of the reaction pathways and mechanisms taking place during deposition processes. Frameworks for multiscale analysis of such processes are also developed.

CFD models:
CFD models are also built for different applications, such as indoor air flow modelling.

PBPK modelling:
Physiologically-based pharmacokinetic (PBPK) models are built to study the Absorption, Distribution, Metabolism and Excretion of nanoparticles within a living organism.

(Q)SAR models:
Predictive structure-activity models for the toxicity of nanoparticles and multicomponent nanomaterials.