We study mechanisms governing ionic, electronic, and molecular transport in polymer systems. In collaboration with experimentalists, we leverage this knowledge to design materials with targeted properties.
Our group drives innovations in coarse-grained modeling through two approaches: developing chemically-transferable models for diverse systems and incorporating electronic processes to bridge structure with functionality.
We focus on polymers with advanced functionalities - mixed conduction, stretchability, reactivity - to address challenges in biosensing, separation technologies, and circular materials.
We develop strategies for polymer design through high-throughput molecular simulations and data-driven approaches. We build datasets to enable rational design of polymer materials for specific applications.
We are interested in soft materials, in particular polymers, that transport ions, electrons, and/or small molecules. Such polymers have applications in energy storage, molecular separation, and biomedical devices.
Key publication(s):
Alessandri, et al., JACS Au 2024 [link]
We are actively involved in the Martini Force Field Initiative, which sustains the development of Martini, a general-purpose force field for coarse-grained molecular dynamics.
Key publication(s):
Alessandri, Souza, et al., JCTC 2019 [link]
Souza, Alessandri, et al., Nat. Methods 2021 [link]
Alessandri, Barnoud, et al., Adv. Theory Simul. 2022 [link]
We develop coarse-grained models that retain electronic structure information. Such models are useful to tackle a wide range of modern soft material challenges.
Key publication(s):
Alessandri, de Pablo, Macromolecules 2023 [link]
We develop software to enable high-throughput simulations of macromolecules.
Key publication(s):
Grünewald, Alessandri, et al., Nat. Commun. 2022 [link] [GitHub repo]