Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminum-Substituted Zeolites.

ABSTRACT: The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular simulation methods are computationally expensive. In this work, we propose a model which is 4 to 5 orders of magnitude faster at adsorption properties compared to molecular simulations. To validate the model, we generated data sets containing various aluminum configurations for the MOR, MFI, RHO and ITW zeolites along with their heat of adsorptions and Henry coefficients for CO₂, obtained from Monte Carlo simulations. The predictions obtained from the Machine Learning model are in agreement with the values obtained from the Monte Carlo simulations,

SUBMITTER: Petkovic M 

PROVIDER: S-EPMC11492174 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature