Project description
Machine learning model helps designing tailored metal-organic frameworks
Metal-organic frameworks (MOFs) are versatile materials with nanoporous structures, making them valuable in fields such as catalysis, gas storage and energy devices. Their unique ability to have tailored cavity properties has boosted their potential, particularly in hydrophobic MOFs, which use pressure cycles to move water in and out of their pores. This liquid intrusion/extrusion process has potential for energy storage and impact absorption but is highly complex, involving the unstable behaviour of water within the cavities. With the support of the Marie Skłodowska-Curie Actions programme, the HydroMOF project will tackle the need for expensive simulations by developing WetNet – a machine learning model that predicts water behaviour in MOFs. This model will enable efficient material design and open new possibilities for studying nanoconfined water.
Objective
Metal Organic Frameworks (MOFs) represent a class of nanoporous materials that is propelling groundbreaking innovation in fields that include catalysis, gas capture and storage. The success of MOFs hinges on the possibility to tailor, based on technological demand, the properties of their cavities, with a versatility that results from the combinatorial variety of their modular, molecularly-precise structures. Recently hydrophobic MOFs are becoming increasingly popular in energy devices that exploit pressure cycles to force water to intrude and extrude the material’s cavities. Different MOFs display different Intrusion/Extrusion (IE) behaviors enabling a variety of applications that range from mechanical energy storage to vibration damping and impact absorption. IE of liquids, unlike gas adsorption, is a complex phenomenon associated to the cavity-by-cavity motion of a liquid front determined by the metastability of wet and dry cavities, a datum that is only accessible via expensive molecular simulations. This vast complexity has so far prevented a first-principle design of IE materials, with only a handful of MOFs currently being exploited for IE. Addressing these challenges HydroMOF sets to enable the rational design of IE MOFs. This is achieved first via the creation of WetNet, a physically-informed machine learning model able to predict the stability of water inside the cavities of database MOFs. Circumventing the need for case-by-case free energy simulations WetNet enables the screening of thousands of MOFs yielding designs tailored around specific applications. At a later stage molecular insight will inform original lattice models able to simulate actual IE cycles through realistic MOF cavity networks, unprecedentedly encompassing non-equilibrium, finite-size and disorder-related effects. Through these advances HydroMOF’s impact extends beyond IE, opening new avenues in the design of liquid+reticular material devices and in the study of nanoconfined water.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences computer and information sciences databases
- natural sciences chemical sciences catalysis
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-GF - HORIZON TMA MSCA Postdoctoral Fellowships - Global Fellowships
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Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2024-PF-01
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00185 Roma
Italy
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