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DIMECHAIN

Climate & sustainability

Quantum-Powered Carbon Capture ModelingMaturity: concept

Molecular adsorption and sequestration modelling; MOF screening, reaction pathways and AI-assisted process optimisation.

concept An idea we find credible. Nothing has been built or measured.

What this is

The problem

Direct air capture and point-source capture both depend on materials that bind CO₂ selectively, release it cheaply, and survive thousands of cycles. Metal-organic frameworks are the promising family, and the candidate space is effectively unbounded.

Where the current approach strains

Screening is a funnel: cheap approximate methods narrow millions of candidates to thousands, then expensive accurate methods narrow those to dozens. The approximations at the top of the funnel are where good candidates get discarded silently, and nobody finds out.

What we are exploring

Electronic-structure and adsorption modelling for the middle of that funnel — the band where classical approximations get unreliable but full accuracy is unaffordable. Plus AI-assisted process optimisation once a candidate reaches pilot.

What would have to be true

A benchmark set of materials with known experimental binding behaviour, and a demonstration that the method ranks them correctly. Ranking is the real test, not absolute accuracy: screening only needs the ordering to be right.

Where it applies

Related

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