Compu-Nano-Hydr

Objective:

"An accurate interpretation of output data in soft-matter experiments requires a general theoretical framework able to encapsulate the relevant physics and rationalize the results. A virtual model for the experiments is also essential to explore quickly ranges of parameters which can be difficult to access in practice and therefore to assist the experimental interrogation. Typically for soft-matter, the role played by fluid mechanics and its effect on the measurement protocols (e.g. force on a lubricated substrate, particle tracking in a fluid, liquid interface perturbation etc.) is essential. With specific reference to the class of experiments considered in this project, nano-hydrodynamics (e.g. occurring on scales between few and hundreds of nanometers) is the natural ground where lubrication, flow slippage, surface tensión effects, Brownian diffusion and interparticle hydrodynamic-magnetic interactions are the key-players. This subproject proposes a stepchange in nano-hydrodynamics-assisted soft matter experiments by addressing methodological challenges and practical questions: (i) firstly, motivated by the collaborating institutions in this consortium, we aim at filling the technological gap existing between computational models and real setups, therefore developing a new class of accurate digital- twins calibrated with specific data made available by our partners. In particular, the focus will be on magnetic nano-assembly, frictional dynamics, lubrication and interfacial film dynamics. To reach these goals, we build upon our group expertise in computational nano-hydrodynamics based on thermodynamic-consistent mesoscopic particle methods, properly tuned on molecular computations using coarse-graining theory. This will allow for efficient bottom-up numerical models of different phenomena, such as nanoparticle slippage, frictional-lubricated interactions, with unprecedented microscopic accuracy. (ii) Secondly, we will apply the above mentioned techniques to the real experimental setups under hitherto unexplored conditions. More specifically, we will perform hydrodynamics-resolved simulations of magnetic nanoparticles dynamics/aggregation under the action of an alternated magnetic field in the attempt to disentangle the microscopic flow effects behind the altered magnetization cycle - crucial for biomolecular-detection performance."