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Master (M2) Internship: Catalyzing Carbonation on the Microdroplet Surface

Stage M2 - 6 months
Context:
Microdroplets exhibit remarkable catalytic effects on chemical reactions, with significant implications for materials science1, environmental sciences, and biomedical applications etc. Extensive experimental studies2,3 have shown that the size and interfacial curvature of microdroplets can strongly influence reaction rates. Moreover, the salinity of the droplets has also been shown to modulate reaction kinetics. The microscopic mechanism remains unclear. The internship will focus on the study of microdroplet catalysis effect on carbonation reactions using molecular simulation.
Contact :
École nationale des Ponts et Chaussées, 6-8 avenue Blaise Pascal, 77420 Champs-sur-Marne, France
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Objectives:
The internship aims to elucidate the water structure and electric field distribution at the surface of microdroplets to gain molecular-level insights into their catalytic role in carbonation reactions. First, the student will select an appropriate reactive force field (ReaxFF) based on existing literature to model the ionization behavior of electrolyte solutions. Next, a series of molecular models representing microdroplets of varying radii and ion concentrations will be constructed. By performing ReaxFF molecular dynamics simulations on these systems, the student will analyze the size-dependent water structure. Finally, the internship will explore how variations in interfacial water structure influence the local electric field distribution.
Practical details:
• Candidate profile: This internship is open to Master’s student or final-year engineering students. Potential candidates with background in material science, chemistry, physics, environmental science, and mechanical engineering etc. are welcomed. Prior knowledge of molecular simulation and coding is a plus, but not essential.
• Research team: This internship will take place at Laboratoire Navier. The student will work with Xinping Zhu (Researcher, team Multi-Échelle) and Laurent Brochard (Researcher, team Multi-Échelle).
• Salary: ∼550 €/month.
• Location: 6 et 8 avenue Blaise- Pascal – Champs-sur-Marne, France.
• Duration: 6 months
• PhD thesis opportunity: There is a possibility to convert this internship into a doctoral research project.
How to apply? For interested candidates, please send your CV to Xinping ZHU (xinping.zhu@enpc.fr) and Laurent Brochard (laurent.brochard@enpc.fr).

Reference:

  1. Mohajer, M. A., Basuri, P., Evdokimov, A., David, G., Zindel, D., Miliordos, E., & Signorell, R. (2025). Spontaneous formation of urea from carbon dioxide and ammonia in aqueous droplets. Science, 388(6754), 1426-1430.
  2. Lee, K., Mehrgardi, M. A., & Zare, R. N. (2025). Interfacial curvature, not simply size, controls spontaneous hydrogen peroxide formation in water microdroplets. Journal of the American Chemical Society, 147(36), 33240-33247.
  3. Hao, H., Leven, I., & Head-Gordon, T. (2022). Can electric fields drive chemistry for an aqueous microdroplet?. Nature communications, 13(1), 280.