Controlling Polymorphism Using Optimal Electric Fields
Polymorphism, the ability of a compound to crystallize in multiple forms, has enormous implications for pharmaceuticals, electronics, and food, where small structural differences can radically alter stability, performance, or safety. Yet, despite decades of research, reliable strategies to control polymorph selection remain elusive. The CLUSTERS project (Controlling poLymorphism USing opTimal ElectRic fieldS) aims to deliver the first predictive theoretical framework to design external electric fields that can selectively induce or interconvert specific polymorphs. The project will proceed through three research stages. First, I will extend and generalize an optimal control model, originally developed for molecular reactions, to periodic crystalline systems, releasing it as open-source software. Next, I will map nucleation pathways and interconversion mechanisms of representative organic crystals using quantum chemical simulations. Finally, I will apply the new electric-field model to these systems, demonstrating how optimally oriented fields can drive polymorph selection or conversion. Results will be validated against literature data and expert consultation, ensuring feasibility and transferability. CLUSTERS will thus establish a systematic, quantitative route to polymorph control, moving from empirical trial-and-error to predictive design principles. Beyond advancing fundamental understanding, the outcomes will guide crystal engineers, providing design rules to mimic field effects through molecular functionalization. This approach addresses major industrial challenges in pharmaceuticals and materials science, while aligning with Horizon Europe objectives of fostering scientific excellence, open science, and greener, more sustainable technologies. By training me in theoretical chemistry, software development, and soft skills, the fellowship will also strengthen my career trajectory toward independence in theoretical chemistry.
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Imported from OpenAIRE Spain | Grant 101265082.
Open sourceOverview
Grant agreement 101265082 | CLUSTERS
Open sourcePolymorphism, the ability of a compound to crystallize in multiple forms, has enormous implications for pharmaceuticals, electronics, and food, where small structural differences can radically alter stability, performance, or safety. Yet, despite decades of research, reliable strategies to control polymorph selection remain elusive. The CLUSTERS project (Controlling poLymorphism USing opTimal ElectRic fieldS) aims to deliver the first predictive theoretical framework to design external electric fields that can selectively induce or interconvert specific polymorphs. The project will proceed through three research stages. First, I will extend and generalize an optimal control model, originally developed for molecular reactions, to periodic crystalline systems, releasing it as open-source software. Next, I will map nucleation pathways and interconversion mechanisms of representative organic crystals using quantum chemical simulations. Finally, I will apply the new electric-field model to these systems, demonstrating how optimally oriented fields can drive polymorph selection or conversion. Results will be validated against literature data and expert consultation, ensuring feasibility and transferability. CLUSTERS will thus establish a systematic, quantitative route to polymorph control, moving from empirical trial-and-error to predictive design principles. Beyond advancing fundamental understanding, the outcomes will guide crystal engineers, providing design rules to mimic field effects through molecular functionalization. This approach addresses major industrial challenges in pharmaceuticals and materials science, while aligning with Horizon Europe objectives of fostering scientific excellence, open science, and greener, more sustainable technologies. By training me in theoretical chemistry, software development, and soft skills, the fellowship will also strengthen my career trajectory toward independence in theoretical chemistry.