Browsing by Author "Daeyaert, Frits"

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    Design of organic structure directing agents for polymorph A zeolite beta
    (Royal Society of Chemistry, 2019) Daeyaert, Frits; Deem, Michael W.
    Zeolite beta is a crystalline material with layer-type faulting. The two end members with perfect crystalline order are beta A and beta B. While zeolite beta in faulted form is a widely used industrial catalyst, additional applications may be possible with the perfect crystalline forms. We here computationally design chemically synthesizable organic structure directing agents that may aid the nucleation and growth of pure zeolite beta A, excluding the competing product zeolite beta B.
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    Design of organic structure directing agents to control the synthesis of zeolites for carbon capture and storage
    (Royal Society of Chemistry, 2019) Daeyaert, Frits; W. Deem, Michael
    We have de novo designed organic structure directing agents (OSDAs) for zeolites that have been predicted to be effective materials for carbon capture and storage. The zeolites were selected for their reduced parasitic energy when used as CO2 adsorbants in a pressure–temperature swing process in coal- or natural gas-fired power plants. Synthetically accessible OSDAs were designed for five known and two theoretical frameworks.
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    Machine-learning approach to the design of OSDAs for zeolite beta
    (National Academy of Sciences, 2019) Daeyaert, Frits; Ye, Fengdan; Deem, Michael W.
    We report a machine-learning strategy for design of organic structure directing agents (OSDAs) for zeolite beta. We use machine learning to replace a computationally expensive molecular dynamics evaluation of the stabilization energy of the OSDA inside zeolite beta with a neural network prediction. We train the neural network on 4,781 candidate OSDAs, spanning a range of stabilization energies. We find that the stabilization energies predicted by the neural network are highly correlated with the molecular dynamics computations. We further find that the evolutionary design algorithm samples the space of chemically feasible OSDAs thoroughly. In total, we find 469 OSDAs with verified stabilization energies below −17 kJ/(mol Si), comparable to or better than known OSDAs for zeolite beta, and greatly expanding our previous list of 152 such predicted OSDAs. We expect that these OSDAs will lead to syntheses of zeolite beta.