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International audience; This review looks at the different approaches to modelling the gas phase polymerization of ethylene that have been considered in the literature. It is shown that while simple, well-mixed models can give an adequate representation of the average performance of a given polymerization reactor, they do not allow one to analyze certain modelling problems such as the existence of temperature gradients or particle segregation, nor can they be used to treat operational modes such as condensed cooling where there can be up to three different phases in different parts of the reactor. For this, more complex models are required. These can take the form of compartmentalized models or even models based on computation fluid dynamics. However, long computational times can be required to fully exploit these models. Furthermore, significant progress needs to be made if we are to address important phenomena such as agglomeration or particle attrition during polymerization.

Injection of nanoparticles (NP) into the bloodstream leads to the formation of a so-called “nano–bio” interface where dynamic interactions between nanoparticle surfaces and blood components take place. A common consequence is the formation of the protein corona, that is, a network of adsorbed proteins that can strongly alter the surface properties of the nanoparticle. The protein corona and the resulting structural changes experienced by adsorbed proteins can lead to substantial deviations from the expected cellular uptake as well as biological responses such as NP aggregation and NP-induced protein fibrillation, NP interference with enzymatic activity, or the exposure of new antigenic epitopes. Achieving a detailed understanding of the nano–bio interface is still challenging due to the synergistic effects of several influencing factors like pH, ionic strength, and hydrophobic effects, to name just a few. Because of the multiscale complexity of the system, modeling approaches at a molecular level represent the ideal choice for a detailed understanding of the driving forces and, in particular, the early events at the nano–bio interface. This review aims at exploring and discussing the opportunities and perspectives offered by molecular modeling in this field through selected examples from literature.