Engineering and Architecture
Nanoscience, Materials and Chemical Engineering
Modelling and simulation of nano/microgels for the transport and controlled release of drugs and other substances
Many of the new applications in biomedicine and nanotechnology, such as the design of miniaturised chemical processes and new functional products, are based on the possibility of controlling the formation of structures and dynamic processes at the mesoscale and processes at the micro- and even nanoscale. The understanding and control of the mechanisms that relate the functionality and supramolecular structure with the microscopic composition of the constituents is key to the development of new intelligent materials and processes with the potential to have a strong impact in selective drug delivery, tissue repair, molecular recognition, and many other applications.
To be able to deliver the products and processes previously portrayed requires the development of predictive tools capable of exploring the capacities of molecules in the formation of superstructures and functionality at the nanoscopic scale, and which avoids the need for slow and costly empirical research in a vast universe of compounds and different thermodynamic conditions. Molecular simulation allows this virtual exploration to be undertaken in a fast way, and can serve as a guide for the indispensable experimental exploration in a final stage.
In this thesis proposal, the candidate is asked to participate in our project on molecular segregation at multiple scales in surfactant-free systems for obtaining advanced materials in collaboration with an experimental group in Barcelona with whom we have a long-standing relationship. The aim of this project is to design non-surfactant systems to give phase and domain segregation at different size scales and obtain novel molecular materials using bottom-up, low-energy, water-based processes. We seek to understand the mechanisms that control the formation of these nanoscale objects and their stability. We propose to investigate these systems by using molecular simulation techniques, and in particular a methodology developed in our group known as the Self-Consistent Single-Chain Mean Field Theory (SCMFT). The SCMFT is based on simplifying the surrounding surfactants of a central chain by mean fields and allows us to access scales of time and space far beyond the ones available to standard techniques such as molecular dynamics. This aspect is crucial as the application of molecular dynamics to these systems has been strongly limited precisely due to their prohibitive computational requirements. Furthermore, the formation dynamics of water-in-water emulsions and the kinetics of nanogel loading-unloading will be simulated using Dissipative Particle Dynamics (DPD) with novel features to deal with the problem at the mean field level. The modelling of this system will be ultimately used to determine the most promising formulations for drug release as well as other substances.
37.5 hours a week
|This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 713679|