Thermodynamic rules for zeolite formation from machine learning based global optimization
Sicong Ma, Cheng Shang, Chuanming Wang, Zhi‐Pan Liu
Abstract
minima data, we identify thermodynamic rules on energetics and local bonding patterns for stable zeolites. These rules provide general guidelines to classify zeolite types and correlate them with synthesis conditions. The machine learning based atomistic simulation thus paves a new way towards rational design and synthesis of stable zeolite frameworks with desirable compositions.
Topics & Concepts
Maxima and minimaZeolitePotential energy surfaceEnergeticsEnergy (signal processing)Surface (topology)Computer scienceThermodynamicsArtificial intelligenceChemistryNanotechnologyMaterials sciencePhysicsMathematicsQuantum mechanicsMoleculeOrganic chemistryGeometryMathematical analysisCatalysisZeolite Catalysis and SynthesisMachine Learning in Materials ScienceX-ray Diffraction in Crystallography