The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.
Anuroop SriramSihoon ChoiXiaohan YuLogan M BrabsonAbhishek DasZachary W UlissiMatt UyttendaeleAndrew James MedfordDavid S ShollPublished in: ACS central science (2024)
Direct air capture (DAC) of CO 2 with porous adsorbents such as metal-organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed H 2 O and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.
Keyphrases
- metal organic framework
- molecular dynamics
- small molecule
- minimally invasive
- density functional theory
- electronic health record
- molecular dynamics simulations
- single molecule
- high throughput
- monte carlo
- big data
- human health
- artificial intelligence
- drug discovery
- simultaneous determination
- highly efficient
- tandem mass spectrometry
- solid phase extraction