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Atomistic Modeling of Advanced Porous Materials for Energy, Environment, and Biomedical Applications

Project description

Improving the assessment of metal-organic frameworks

Metal-organic frameworks (MOFs) are advanced porous materials with multifunctional and tunable properties that hold the potential to revolutionise environmental, energy and biomedical technologies. However, the rapid growth in the number of MOFs has made studying their unique storage and transport properties increasingly challenging, limiting their practical applications. The ERC-funded STARLET project aims to develop a materials intelligence ecosystem designed to evaluate the guest storage and transport properties of all MOFs. This innovation promises groundbreaking advancements in clean energy storage, toxic gas capture and nanocarriers for biomedical applications. To achieve these goals, the project will leverage data science, machine learning, atomistic calculations and molecular simulations.

Objective

Metal organic frameworks (MOFs) are advanced porous materials with multifunctional tunable properties offering great potential for energy, environment, and biomedical technologies. The number of MOFs is increasing at an exponential rate. Studying millions of MOFs for different applications by random material selection using iterative experimental testing or brute-force computational simulations is impossible. The full potential of MOFs for target applications can only be unlocked if the storage and transport properties for important chemical and biological guest molecules trapped in the pores of each MOF are known. In this project, I will create a materials intelligence ecosystem for precisely assessing guest storage and transport properties of all MOFs by combining state-of-the-art atomistic calculations, molecular simulations, machine learning, and data science, integrated with past and future experiments. I will focus on ten critical guest molecules to address the key societal challenges of our world: hydrogen and methane to use MOFs for clean energy storage; ammonia, carbon monoxide, carbon dioxide, nitrous oxide to use MOFs for capturing toxic gas and combatting global warming; fluorouracil, methotrexate, nitrogen, oxygen to use MOFs as nanocarriers for anti-cancer drug therapy and biomedicine. The ground-breaking gains of my project will include the creation of the worlds first database for guest storage and transport properties of millions of MOFs; accurate assessments of new technologies by precise MOF-application matching; and generating design guidelines for high-performing MOFs to accelerate discovery of new materials. My novel methodology synergizing theory and data-driven science will greatly extend the reach of current experimental and computational studies by discovering new thermodynamic theories that will be extendible to other material classes and providing atomic-level insights into MOF-guest interactions that determine materials performances.

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Keywords

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Programme(s)

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Topic(s)

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Funding Scheme

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HORIZON-ERC - HORIZON ERC Grants

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Call for proposal

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(opens in new window) ERC-2023-COG

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Host institution

KOC UNIVERSITY
Net EU contribution

Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.

€ 2 000 000,00
Address
RUMELI FENERI YOLU SARIYER
34450 Istanbul
Türkiye

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Region
İstanbul İstanbul İstanbul
Activity type
Higher or Secondary Education Establishments
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Total cost

The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.

€ 2 000 000,00

Beneficiaries (1)

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