Multiscale Modelling
Francesco Petrosino, Giorgio De Luca, Stefano Curcio · 2024
Multiscale modelling is becoming of great interest in different scientific and technological areas. The usual approach allows linking of models, phenomena, and information between different scales of complex systems. It shows a lot of applications in various fields, such as membrane-based processes, biosensors, bio-catalysis, biofuel cells, and biomaterials. Hence, it is both practically and theoretically of great significance to investigate the interfacial adsorption behavior of macromolecules and their structuration and aggregation in order to describe concentration polarization phenomena in separation processes. It is worthwhile to remark that ab initio simulations allow the estimation of parameters without exploiting any empirical or experimental methodology. This chapter aims to emphasize the importance of multiscale modelling in various fields and especially in chemical engineering. Given the vast scales of detail embraced by such an approach, it is mandatory to report an overall analysis on some fundamental methods such as ab initio approaches and Monte Carlo methods. It is also important to emphasize the multidisciplinary aspect of this approach before exploring the application of multiscale models in ultrafiltration processes and then report a case-study example.