PhD defence
Prediction of multiscale thermodynamic phenomena in chemical formulations screening via a novel molecular modeling framework
- P. Petris
- Date
- Thursday 10 September 2026
- Time
- Address
-
Academy Building
Rapenburg 73
2311 GJ Leiden
Supervisor(s)
Summary
Designing stable formulations, such as biological or chemical mixtures, is challenging because molecular interactions are highly entangled and nonlinear. Experiments remain essential, but they cannot easily explore the immense chemical space or isolate each molecular mechanism independently. In this thesis, we developed a multiscale molecular modeling framework to understand, predict, and explore miscibility and interfacial properties in chemical formulations.
The work establishes a direct link between quantum chemistry and mesoscale physics, connecting molecular level accuracy with simulations of larger systems. First, a fast quantum chemical protocol was developed to predict molecular electrostatic profiles and free energies of mixtures with high accuracy. Second, a mesoscale dynamics method was extended by introducing a physically meaningful interaction. This made it possible to study systems under realistic conditions, including protein aggregation, phase separation, wetting, de-wetting, surface tension, and contact angles. The framework can identify how electrostatic repulsion, hydration, and cohesive forces govern protein stability, helping to guide the choice of buffer, pH, and ionic strength. It also revealed that efficient water repellent chemistry requires not only chemical hydrophobicity, but also structural rigidity.
Overall, this thesis shows that predictive formulation design requires a deep understanding of molecular interactions. By decoupling and quantifying these interactions, the developed framework helps move formulation development from trial-and-error experimentation towards a mechanistic-based design with relevance for health, materials, and sustainable product development.
PhD dissertations
Approximately one week after the defence, PhD dissertations by Leiden PhD students are available digitally through the Leiden Repository, that offers free access to these PhD dissertations. Please note that in some cases a dissertation may be under embargo temporarily and access to its full-text version will only be granted later.
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