Doctoral themes 2023

Synthesis and Characterization of Multicomponent Materials: From Structure to Energetics 

Supervisors

Carlos Eduardo Sabino Bernardes, cebernardes@ciencias.ulisboa.pt

Fátima Minas da Piedade, mdpiedade@ciencias.ulisboa.pt

Registration Institution

Faculdade de Ciências, Universidade de Lisboa

Project description

The production of multicomponent materials (MMs), i.e., crystalline materials containing two or more organic substances, is currently one of the most promising strategies to adjust the properties (e.g., solubility and stability) and expand the therapeutical options of active pharmaceutical ingredients (API). Key questions in this field include: (i) What is the energetic relation between MMs and their precursors? (ii) What are the underlying mechanisms of the formation of these materials? Answering these questions is crucial for the establishment of Crystal Engineering strategies, by which MMs can be efficiently produced. However, reports addressing these questions are scarce, apart from a few theoretical and experimental studies, which include works by the proponents of this proposal.

Essential oils constituents are used as food additives, agrochemicals, and APIs, but many exhibit stability problems and have low solubility in water. Thus, the production of multicomponent materials of these substances can, in theory, be explored for their stabilization or to improve their delivery methods. Still, in part, because many of these compounds are liquids at room temperature, studies involving MMs of essential oils are scarce, and, to the best of our knowledge, no reliable energetic experimental data on this type of material exists. Thus, this proposal aims to study the formation of MMs containing essential oils, relying on a multidimensional approach based on the determination of crystal structures, energetics, and theoretical work. The work will include in situ studies using synchrotron radiation, in collaboration with Dr. Franziska Emmerling (BAM, Berlin).

Keywords

Active Pharmaceutical Ingredient

Cocrystals

Calorimetry

Crystal Structure

Molecular Dynamics Simulations