Project description
Unlocking the time dimension of molecular events in nanoporous materials
Understanding and controlling time aspects is essential in the design of next-generation nanoporous materials for catalysis, separation and sensing. When molecules are fed into crystalline nanoporous frameworks, a range of events takes place, each operating on different time and length scales but all exhibiting spatiotemporal phenomena where length and time are entangled. The ERC-funded TIME project aims to combine machine learning with advanced kinetic theories and reaction path discovery to obtain precise kinetic information and timing for each event. This will enable breakthroughs in the spatiotemporal control of nanoporous materials across diverse applications. The dream is to follow in time what happens with a feed of molecules during a real catalytic or separation experiment and use time as a design parameter.
Objective
This proposal aims to get track of time for all events taking place when guest molecules are sent over a crystal particle of a nanoporous material, as is occurring during catalysis, separation, sensing.
The observation: When a feed of molecules is sent over a crystalline nanoporous framework following events take place: first the molecules need to enter the crystal, then travel through the material to find interesting sites where they adsorb/desorb or react and eventually products leave the crystal. All these events are characterized by vastly different time- and length scales varying from the picosecond to the second/hours and the nano- to micrometre. Length and time phenomena are entangled - the dynamics is altered by modifications at the length scale - leading to spatiotemporal phenomena.
The gap of knowledge: We have insufficient knowledge on characteristic time scales of all these events and consequently can not use the time axis as a control parameter to steer the functionality of nanoporous materials.
The hypothesis: By coupling Machine Learning Potentials, reaction path discovery with advanced kinetic theories, it is possible to obtain kinetic and time information for all events taking place at the crystal particle from the nano- to the mesoscale with quantum mechanical accuracy. This contrasts sharply with current practice where only local events at the nanoscale are modelled with interatomic forces having quantum accuracy.
The grand challenge: Building consistent kinetics models for events – reaction, diffusion, adsorption – with disparate time scales, thereby reconciling the dynamics of local and non-local events.
The mission: Setting up integrated reaction diffusion models based on underlying characteristic times/kinetics obtained with quantum accuracy.
The outcome: Spatiotemporal control over nanoporous materials used in catalysis, separation, sorption, sensing.
It’s TIME to obtain a time perspective on functional nanoporous materials.
Fields of science (EuroSciVoc)
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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.
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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.1.1 - European Research Council (ERC)
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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.
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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-ERC - HORIZON ERC Grants
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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) ERC-2024-ADG
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9000 Gent
Belgium
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