A multi-scale theoretical paradigm to model the complex interactions between macromolecules and polymeric membranes membranes
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Petrosino, Francesco
Crupi, Felice
Curcio, Stefano
De Luca, Giorgio
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Università della Calabria. Corso di laurea in Ingegneria Informatica, Modellistica, Elettronica e Sistemistica. Dottorato di ricerca in Information and Communication Technology. Ciclo XXXII; The overall aim of the work was to provide a complete Multiscale Model of macromolecules
interactions to simulate different processes and bioprocesses where such interactions, among different
macromolecules and between macromolecules and polymeric surface, strongly determine the system
behaviour.
The adsorption of proteins on material surfaces is an essential biological phenomenon in
nature, which shows a wide application prospect in many fields, such as membrane based processes,
biosensors, biofuel cells, biocatalysis, biomaterials, and protein chromatography. Therefore, it is of
great theoretical and practical significance to study the interfacial adsorption behaviour of proteins
and their structuration and aggregation in order to describe concentration polarization phenomena in
separation processes. It is worthwhile remarking that ab-initio simulations allow the estimation of
parameters without exploiting any empirical or experimental methodology.
In the present work, an improved multiscale model aimed at describing membrane fouling in
the UltraFiltration (UF) process was proposed. The proteins-surface interactions were accurately
computed by first-principle-based calculations. Both the effective surface of polysulfone (PSU) and
the first layer of proteins adsorbed on the membrane surface were accurately modelled. At macroscopic scale, an unsteady-state mass transfer model was formulated to describe the behaviour
of a typical dead-end UF process.
The adsorption of an enzyme, i.e. the phosphotriesterase (PTE), on polysulfone (PSU)
membrane surface was investigated as well through a double-scale computational approach. The
results of such a formulated model were useful to obtain a detailed knowledge about enzyme adhesion
and to give precise indications about the orientations of its binding site.
One of the most important challenges is to use the stochastic approach adding an improved
nano- and micro-scale step to the well-established multiscale procedure. The implementation of a
Monte Carlo algorithm was performed with the aim of investigating the fouling structure during
membrane operation like different micro-equilibrium states. The final aim of the work was to carry
out the calculation of both Osmotic Pressure and Diffusion Coefficient in the fouling cake by the
already-performed Monte Carlo simulations. Furthermore, the so-obtained parameters were exploited
in macroscopic CFD simulations so as to calculate the overall resistance of the deposit accumulated
on membrane surface during filtration.Soggetto
Ultrafiltration; Enzyme adsorption; Ab-initio modeling; Monte Carlo; Computational Fluid Dynamics
Relazione
ING-IND/24;