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Research

Research Area 1

Transport Phenomena in Soft Materials

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.

Research Area 2

Advancing Coarse-Grained Modeling

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.

Research Area 3

Polymers for Health and Sustainability

We focus on polymers with advanced functionalities - mixed conduction, stretchability, reactivity - to address challenges in biosensing, separation technologies, and circular materials.

Research Area 4

Accelerating Polymer Design

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.

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Transport Phenomena in Soft Materials

Research Focus

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]

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Advancing Coarse-Grained Modeling

Chemically-Specific and Transferable Coarse-Graining

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]

Electronic Coarse-Graining

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]

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Polymers for Health and Sustainability

Key publication(s):
Liu, Zhang, Alessandri, et al., Nat. Mater. 2023 [link]
Ley-Flores, Chabbi, Alessandri, et al., arXiv 2024 [link]

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Accelerated Polymer Design

High-throughput simulation software

We develop software to enable high-throughput simulations of macromolecules.

Key publication(s):
Grünewald, Alessandri, et al., Nat. Commun. 2022 [link] [GitHub repo]

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