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Get track of time for all events from the nano- to the crystal particle level in nanoporous materials

CORDIS · observation · Publication date unknown

ge 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 perspectiv

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recordType

award

status

SIGNED

region

EU

value

2498875

unit

EUR